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Merge branch 'develop' into 'develop' 

Bug fix and clean-up in EPW

See merge request QEF/q-e!1003
This commit is contained in:
giannozz 2020-07-10 10:32:32 +00:00
parent c783d00a66 fa26d6e074
commit 8d74229e00
48 changed files with 96543 additions and 97306 deletions
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4
EPW/src/elphel2_shuffle.f90
View File

@ -307,7 +307,7 @@
! Rotate evc --> axu5 and evq --> aux4 by SU2^{dagger}
!------------------------------------------------------------
IF (noncolin) THEN
DO ibnd = 1, nbnd
DO ibnd = ibndstart, ibndend
DO ig = 1, npw
aux5(ig, ibnd) = su2(1, 1) * evc(ig, ibnd) + su2(1, 2) * evc(ig + npwx, ibnd)
aux5(ig + npwx, ibnd) = su2(2, 1) * evc(ig, ibnd) + su2(2, 2) * evc(ig + npwx, ibnd)
@ -345,7 +345,7 @@
! Translate by G_0 the G-sphere where evq is defined,
! none of the G-points are lost.
!
IF (ANY( g0vec_all_r(:, shift(ik + ik0)) /= 0 )) THEN
IF (ANY( ABS(g0vec_all_r(:, shift(ik + ik0))) > eps8 )) THEN
DO ig = 1, npwq
imap = ng0vec * (igkq(ig) - 1) + shift(ik + ik0)
igkq_tmp(ig) = gmap(imap)

14
EPW/src/epw_readin.f90
View File

@ -406,10 +406,10 @@
wepexst = .FALSE.
epexst = .FALSE.
eig_read = .FALSE.
dis_win_max = 1d3
dis_win_min = -1d3
dis_froz_max = 1d3
dis_froz_min = -1d3
dis_win_max = 9999.d0
dis_win_min = -9999.d0
dis_froz_max = 9999.d0
dis_froz_min = -9999.d0
num_iter = 200
proj(:) = ''
auto_projections = .FALSE.
@ -744,6 +744,12 @@
'Cannot specify both auto_projections and projections block', 1)
IF ((auto_projections .AND. .NOT. scdm_proj) .OR. (.NOT. auto_projections .AND. scdm_proj)) &
CALL errore('epw_readin', 'auto_projections require both scdm_proj=.true. and auto_projections=.true.', 1)
IF (dis_win_min > -9999.d0 + eps16) THEN
dis_win_min = -9999.d0
WRITE(stdout, '(/,5x,a)') 'WARNING: The specified dis_win_min is ignored.'
WRITE(stdout, '(5x,a)') " You should instead use bands_skipped = 'exclude_bands = ...'"
WRITE(stdout, '(5x,a)') " to control the lower bound of band manifold."
ENDIF
!
! In the case of Fermi-Dirac distribution one should probably etemp instead of degauss.
! This is achieved with assume_metal == .true.

12
EPW/src/loadbm.f90
View File

@ -16,9 +16,9 @@
USE epwcom, ONLY : filukk
USE io_var, ONLY : iunukk
USE elph2, ONLY : ibndstart, ibndend, nbndep, nbndskip
USE io_global, ONLY : ionode_id, meta_ionode
USE mp_global, ONLY : inter_pool_comm
USE io_global, ONLY : meta_ionode_id, meta_ionode
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
!
IMPLICIT NONE
!
@ -38,10 +38,10 @@
CLOSE(iunukk)
ENDIF ! meta_ionode
!
CALL mp_bcast(ibndstart, ionode_id, inter_pool_comm)
CALL mp_bcast(ibndend, ionode_id, inter_pool_comm)
CALL mp_bcast(nbndep, ionode_id, inter_pool_comm)
CALL mp_bcast(nbndskip, ionode_id, inter_pool_comm)
CALL mp_bcast(ibndstart, meta_ionode_id, world_comm)
CALL mp_bcast(ibndend, meta_ionode_id, world_comm)
CALL mp_bcast(nbndep, meta_ionode_id, world_comm)
CALL mp_bcast(nbndskip, meta_ionode_id, world_comm)
!
RETURN
!-----------------------------------------------------------------------

18
EPW/src/loadumat.f90
View File

@ -25,13 +25,13 @@
USE epwcom, ONLY : filukk
USE constants_epw, ONLY : czero, zero
USE io_var, ONLY : iunukk
USE io_global, ONLY : ionode_id, meta_ionode
USE mp_global, ONLY : inter_pool_comm
USE io_global, ONLY : meta_ionode_id, meta_ionode
USE mp, ONLY : mp_sum, mp_barrier, mp_bcast
USE division, ONLY : fkbounds
USE elph2, ONLY : xkq
USE kfold, ONLY : createkmap2
USE pwcom, ONLY : nbnd
USE mp_world, ONLY : world_comm
!
IMPLICIT NONE
!
@ -133,12 +133,12 @@
ENDDO
ENDIF ! meta_ionode
!
CALL mp_bcast(cu_big, ionode_id, inter_pool_comm)
CALL mp_bcast(cuq_big, ionode_id, inter_pool_comm)
CALL mp_bcast(lwin_big, ionode_id, inter_pool_comm)
CALL mp_bcast(lwinq_big, ionode_id, inter_pool_comm)
CALL mp_bcast(exband, ionode_id, inter_pool_comm)
CALL mp_bcast(w_centers, ionode_id, inter_pool_comm)
CALL mp_bcast(cu_big, meta_ionode_id, world_comm)
CALL mp_bcast(cuq_big, meta_ionode_id, world_comm)
CALL mp_bcast(lwin_big, meta_ionode_id, world_comm)
CALL mp_bcast(lwinq_big, meta_ionode_id, world_comm)
CALL mp_bcast(exband, meta_ionode_id, world_comm)
CALL mp_bcast(w_centers, meta_ionode_id, world_comm)
!
CALL fkbounds(nkstot, ik_start, ik_stop)
!
@ -147,7 +147,7 @@
cu = cu_big(:, :, ik_start:ik_stop)
cuq = cuq_big(:, :, ik_start:ik_stop)
lwin = lwin_big(:, ik_start:ik_stop)
lwinq = lwin_big(:, ik_start:ik_stop)
lwinq = lwinq_big(:, ik_start:ik_stop)
!
RETURN
!-----------------------------------------------------------------------

367
EPW/src/pw2wan2epw.f90
View File

@ -3064,7 +3064,10 @@
USE io_epw, ONLY : readwfc
USE mp_world, ONLY : world_comm
USE elph2, ONLY : nbndep, wanplotlist, num_wannier_plot
USE cell_base, ONLY : at
USE cell_base, ONLY : at, bg, alat, tpiba
USE constants_epw, ONLY : bohr
USE wannierEPW, ONLY : wann_centers
USE epwcom, ONLY : wannier_plot_radius, wannier_plot_scale
USE control_flags, ONLY : iverbosity
USE mp, ONLY : mp_barrier
USE parallel_include
@ -3092,9 +3095,9 @@
!! Temporary index of k-point, ik_g = nkq_abs
INTEGER :: ipol
!! Counter on polarizations
INTEGER :: istart
INTEGER :: ispw
!! Starting index of plane waves
INTEGER :: iend
INTEGER :: iepw
!! Ending index of plane waves
INTEGER :: ngx
!! Number of soft grids
@ -3122,12 +3125,22 @@
!! Counter on super-cell grids
INTEGER :: loop_w
!! Counter on Wannier functions
INTEGER :: wann_index
!! Index of Wannier functions to plot
INTEGER :: ngridwf
!! Number of grids to describe real-space Wannier function
INTEGER :: ngridwf_max
!! Max. of number of grids to describe real-space Wannier function
INTEGER :: ipoint
!! Real-space grid index
INTEGER :: idx
!! Real-space grid index
INTEGER :: qxx
!! Temporary grid index
INTEGER :: qyy
!! Temporary grid index
INTEGER :: qzz
!! Temporary grid index
INTEGER :: i
!! Counter index
INTEGER :: ierr
@ -3136,10 +3149,26 @@
!! Number of bands within outer window at each k-point
INTEGER :: ngs(3)
!! Size of the supercell for Wannier function plot
INTEGER :: fgrid(3)
!! First grid index
INTEGER :: lgrid(3)
!! Last grid intex
INTEGER :: istart(3)
!! First grid to consider in cube files
INTEGER :: iend(3)
!! Last grid to consider in cube files
INTEGER :: ilength(3)
!! Length of grids in cube files
REAL(KIND = DP) :: rstart(3)
!! Start of cube wrt simulation (home) cell origin
REAL(KIND = DP) :: rend(3)
!! End of cube wrt simulation (home) cell origin
REAL(KIND = DP) :: rlength(3)
!! Length of region to consider in cube files
REAL(KIND = DP) :: orig(3)
!! Origin of cube wrt simulation (home) cell in Cart. coords.
REAL(KIND = DP) :: dgrid(3)
!! Grid spacing in each lattice direction
REAL(KIND = DP) :: moda(3)
!! Length of real lattice vectors
REAL(KIND = DP) :: modb(3)
!! Length of reciprocal lattice vectors
REAL(KIND = DP) :: scalfac
!! Scaling factor
REAL(KIND = DP) :: tmax
@ -3178,6 +3207,13 @@
zero_vect(:) = zero
WRITE(stdout,'(a,/)') ' Writing out Wannier function cube files'
!
IF (iverbosity == 1) THEN
WRITE(stdout,'(a,f6.3)') 'write_plot: wannier_plot_radius =', &
wannier_plot_radius
WRITE(stdout,'(a,f6.3)') 'write_plot: wannier_plot_scale =', &
wannier_plot_scale
ENDIF
!
ngx = dffts%nr1
ngy = dffts%nr2
ngz = dffts%nr3
@ -3249,27 +3285,104 @@
!
ENDDO
!
lgrid(1) = ((ngs(1) + 1)/2) * ngx - 1
lgrid(2) = ((ngs(2) + 1)/2) * ngy - 1
lgrid(3) = ((ngs(3) + 1)/2) * ngz - 1
fgrid(1) = -((ngs(1))/2) * ngx
fgrid(2) = -((ngs(2))/2) * ngy
fgrid(3) = -((ngs(3))/2) * ngz
ngridwf = (lgrid(1) - fgrid(1) + 1) &
* (lgrid(2) - fgrid(2) + 1) &
* (lgrid(3) - fgrid(3) + 1)
IF (iverbosity == 1) THEN
WRITE(stdout, '(a, 3i5)') 'fgrid =', fgrid(:)
WRITE(stdout, '(a, 3i5)') 'lgrid =', lgrid(:)
WRITE(stdout, '(a, i15)') 'ngridwf =', ngridwf
ENDIF
! Lengths of real and reciprocal lattice vectors
!
ALLOCATE(wann_func(fgrid(1):lgrid(1), fgrid(2):lgrid(2), fgrid(3):lgrid(3), &
npol), STAT = ierr)
IF (ierr /= 0) CALL errore('write_plot', 'Error allocating wann_func', 1)
DO i = 1, 3
moda(i) = DSQRT( at(1, i) * at(1, i) &
+ at(2, i) * at(2, i) &
+ at(3, i) * at(3, i) ) * alat
modb(i) = DSQRT( bg(1, i) * bg(1, i) &
+ bg(2, i) * bg(2, i) &
+ bg(3, i) * bg(3, i) ) * tpiba
ENDDO
!
! Grid spacing in each lattice direction
!
dgrid(1) = moda(1) / ngx
dgrid(2) = moda(2) / ngy
dgrid(3) = moda(3) / ngz
!
DO loop_w = 1, num_wannier_plot
wann_index = wanplotlist(loop_w)
!
! Find start and end of cube wrt simulation (home) cell origin
!
DO i = 1, 3
! ... in terms of distance along each lattice vector direction i
rstart(i) = (wann_centers(1, wann_index) / bohr / alat * bg(1, i) &
+ wann_centers(2, wann_index) / bohr / alat * bg(2, i) &
+ wann_centers(3, wann_index) / bohr / alat * bg(3, i)) * moda(i) &
- twopi * wannier_plot_radius / bohr / (moda(i) * modb(i))
rend(i) = (wann_centers(1, wann_index) / bohr / alat * bg(1, i) &
+ wann_centers(2, wann_index) / bohr / alat * bg(2, i) &
+ wann_centers(3, wann_index) / bohr / alat * bg(3, i)) * moda(i) &
+ twopi * wannier_plot_radius / bohr / (moda(i) * modb(i))
ENDDO
!
rlength(:) = rend(:) - rstart(:)
ilength(:) = CEILING(rlength(:) / dgrid(:))
!
! ... in terms of integer gridpoints along each lattice vector direction i
!
istart(:) = FLOOR(rstart(:) / dgrid(:)) + 1
iend(:) = istart(:) + ilength(:) - 1
!
! Origin of cube wrt simulation (home) cell in Cartesian co-ordinates
!
DO i = 1, 3
orig(i) = &
REAL(istart(1) - 1, KIND = DP) * dgrid(1) * at(i, 1) * alat / moda(1) &
+ REAL(istart(2) - 1, KIND = DP) * dgrid(2) * at(i, 2) * alat / moda(2) &
+ REAL(istart(3) - 1, KIND = DP) * dgrid(3) * at(i, 3) * alat / moda(3)
ENDDO
!
DO nzz = 1, ilength(3)
qzz = nzz + istart(3) - 1
IF ((qzz < (-((ngs(3))/2)*ngz)) .OR. &
(qzz > ((ngs(3) + 1)/2)*ngz - 1)) THEN
WRITE(stdout, *) 'Error plotting WF cube. Try one of the following:'
WRITE(stdout, *) ' (1) increase wannier_plot_supercell;'
WRITE(stdout, *) ' (2) decrease wannier_plot_radius;'
CALL errore('write_plot', 'Error plotting WF cube.', 1)
ENDIF
DO nyy = 1, ilength(2)
qyy = nyy + istart(2) - 1
IF ((qyy < (-((ngs(2))/2)*ngy)) .OR. &
(qyy > ((ngs(2) + 1)/2)*ngy - 1)) THEN
WRITE(stdout, *) 'Error plotting WF cube. Try one of the following:'
WRITE(stdout, *) ' (1) increase wannier_plot_supercell;'
WRITE(stdout, *) ' (2) decrease wannier_plot_radius;'
CALL errore('write_plot', 'Error plotting WF cube.', 1)
ENDIF
DO nxx = 1, ilength(1)
qxx = nxx + istart(1) - 1
IF ((qxx < (-((ngs(1))/2)*ngx)) .OR. &
(qxx > ((ngs(1) + 1)/2)*ngx - 1)) THEN
WRITE(stdout, *) 'Error plotting WF cube. Try one of the following:'
WRITE(stdout, *) ' (1) increase wannier_plot_supercell;'
WRITE(stdout, *) ' (2) decrease wannier_plot_radius;'
CALL errore('write_plot', 'Error plotting WF cube.', 1)
ENDIF
ENDDO
ENDDO
ENDDO
!
ngridwf = ilength(1) * ilength(2) * ilength(3)
IF (loop_w == 1) THEN
ngridwf_max = ngridwf
ALLOCATE(wann_func(ilength(1), ilength(2), ilength(3), npol), STAT = ierr)
IF (ierr /= 0) CALL errore('write_plot', 'Error allocating wann_func', 1)
ELSE
IF (ngridwf > ngridwf_max) THEN
DEALLOCATE(wann_func, STAT = ierr)
IF (ierr /= 0) CALL errore('write_plot', 'Error deallocating wann_func', 1)
ALLOCATE(wann_func(ilength(1), ilength(2), ilength(3), npol), STAT = ierr)
IF (ierr /= 0) CALL errore('write_plot', 'Error allocating wann_func', 1)
ngridwf_max = ngridwf
ENDIF
ENDIF
wann_func(:, :, :, :) = czero
!
DO ik = 1, nks
!
npw = ngk(ik)
@ -3278,9 +3391,9 @@
IF (noncolin) THEN
psic_nc(:, :) = czero
DO ipol = 1, 2
istart = 1 + npwx * (ipol - 1)
iend = npw + npwx * (ipol - 1)
psic_nc(dffts%nl(igk_k(1:npw, ik)), ipol) = rotwf(istart:iend, loop_w, ik)
ispw = 1 + npwx * (ipol - 1)
iepw = npw + npwx * (ipol - 1)
psic_nc(dffts%nl(igk_k(1:npw, ik)), ipol) = rotwf(ispw:iepw, loop_w, ik)
CALL invfft('Wave', psic_nc(:,ipol), dffts)
ENDDO
ELSE
@ -3307,15 +3420,18 @@
ENDDO
ENDIF
!
DO nzz = fgrid(3), lgrid(3)
DO nzz = istart(3), iend(3)
nz = MOD(nzz, ngz)
IF (nz < 1) nz = nz + ngz
DO nyy = fgrid(2), lgrid(2)
qzz = nzz - istart(3) + 1
DO nyy = istart(2), iend(2)
ny = MOD(nyy, ngy)
IF (ny < 1) ny = ny + ngy
DO nxx = fgrid(1), lgrid(1)
qyy = nyy - istart(2) + 1
DO nxx = istart(1), iend(1)
nx = MOD(nxx, ngx)
IF (nx < 1) nx = nx + ngx
qxx = nxx - istart(1) + 1
scalfac = xcrys(1) * DBLE(nxx - 1) / DBLE(ngx) + &
xcrys(2) * DBLE(nyy - 1) / DBLE(ngy) + &
xcrys(3) * DBLE(nzz - 1) / DBLE(ngz)
@ -3323,22 +3439,22 @@
catmp = EXP(twopi * ci * scalfac)
IF (.NOT. noncolin) THEN
IF (reduce_unk) THEN
wann_func(nxx, nyy, nzz, 1) = wann_func(nxx, nyy, nzz, 1) + &
wann_func(qxx, qyy, qzz, 1) = wann_func(qxx, qyy, qzz, 1) + &
psic_small(ipoint, 1) * catmp
ELSE
wann_func(nxx, nyy, nzz, 1) = wann_func(nxx, nyy, nzz, 1) + &
wann_func(qxx, qyy, qzz, 1) = wann_func(qxx, qyy, qzz, 1) + &
psic(ipoint) * catmp
ENDIF
ELSE
IF (reduce_unk) THEN
wann_func(nxx, nyy, nzz, 1) = wann_func(nxx, nyy, nzz, 1) + &
wann_func(qxx, qyy, qzz, 1) = wann_func(qxx, qyy, qzz, 1) + &
psic_small(ipoint, 1) * catmp
wann_func(nxx, nyy, nzz, 2) = wann_func(nxx, nyy, nzz, 2) + &
wann_func(qxx, qyy, qzz, 2) = wann_func(qxx, qyy, qzz, 2) + &
psic_small(ipoint, 2) * catmp
ELSE
wann_func(nxx, nyy, nzz, 1) = wann_func(nxx, nyy, nzz, 1) + &
wann_func(qxx, qyy, qzz, 1) = wann_func(qxx, qyy, qzz, 1) + &
psic_nc(ipoint, 1) * catmp
wann_func(nxx, nyy, nzz, 2) = wann_func(nxx, nyy, nzz, 2) + &
wann_func(qxx, qyy, qzz, 2) = wann_func(qxx, qyy, qzz, 2) + &
psic_nc(ipoint, 2) * catmp
ENDIF
ENDIF
@ -3349,10 +3465,10 @@
!
#if defined(__MPI)
IF (meta_ionode) THEN
CALL MPI_REDUCE( MPI_IN_PLACE, wann_func, 2 * npol * ngridwf, MPI_DOUBLE_PRECISION, &
CALL MPI_REDUCE( MPI_IN_PLACE, wann_func, 2 * npol * ngridwf_max, MPI_DOUBLE_PRECISION, &
MPI_SUM, meta_ionode_id, world_comm, ierr )
ELSE
CALL MPI_REDUCE( wann_func, wann_func, 2 * npol * ngridwf, MPI_DOUBLE_PRECISION, &
CALL MPI_REDUCE( wann_func, wann_func, 2 * npol * ngridwf_max, MPI_DOUBLE_PRECISION, &
MPI_SUM, meta_ionode_id, world_comm, ierr )
ENDIF
IF (ierr /= 0) CALL errore('write_plot', 'mpi_reduce', ierr)
@ -3367,9 +3483,9 @@
! be real at the point where it has max. modulus
tmaxx = 0.0d0
wmod = CMPLX(1.0d0, 0.0d0, KIND = DP)
DO nzz = fgrid(3), lgrid(3)
DO nyy = fgrid(2), lgrid(2)
DO nxx = fgrid(1), lgrid(1)
DO nzz = 1, ilength(3)
DO nyy = 1, ilength(2)
DO nxx = 1, ilength(1)
wann_func(nxx, nyy, nzz, 1) = wann_func(nxx, nyy, nzz, 1)/REAL(iknum, KIND = DP)
tmax = REAL(wann_func(nxx, nyy, nzz, 1) * &
CONJG(wann_func(nxx, nyy, nzz, 1)), KIND = DP)
@ -3386,9 +3502,9 @@
! Check the 'reality' of the WF
!
ratmax = 0.0d0
DO nzz = fgrid(3), lgrid(3)
DO nyy = fgrid(2), lgrid(2)
DO nxx = fgrid(1), lgrid(1)
DO nzz = 1, ilength(3)
DO nyy = 1, ilength(2)
DO nxx = 1, ilength(1)
IF (ABS(REAL(wann_func(nxx, nyy, nzz, 1), KIND = DP)) >= 0.01d0) THEN
ratio = ABS(AIMAG(wann_func(nxx, nyy, nzz, 1))) / &
ABS(REAL(wann_func(nxx, nyy, nzz, 1), KIND = DP))
@ -3400,9 +3516,9 @@
WRITE (stdout, '(6x,a,i4,7x,a,f11.6)') 'Wannier Function Num: ', &
wanplotlist(loop_w), 'Maximum Im/Re Ratio = ', ratmax
ELSE
DO nzz = fgrid(3), lgrid(3)
DO nyy = fgrid(2), lgrid(2)
DO nxx = fgrid(1), lgrid(1)
DO nzz = 1, ilength(3)
DO nyy = 1, ilength(2)
DO nxx = 1, ilength(1)
wann_func(nxx, nyy, nzz, 1) = CMPLX(DSQRT( &
REAL(wann_func(nxx, nyy, nzz, 1) * CONJG(wann_func(nxx, nyy, nzz, 1)), KIND = DP) &
+ REAL(wann_func(nxx, nyy, nzz, 2) * CONJG(wann_func(nxx, nyy, nzz, 2)), KIND = DP)) &
@ -3416,6 +3532,9 @@
CALL mp_barrier(world_comm)
ENDDO ! loop_w
!
DEALLOCATE(wann_func, STAT = ierr)
IF (ierr /= 0) CALL errore('write_plot', 'Error deallocating wann_func', 1)
!
WRITE(stdout, '(/)')
WRITE(stdout, *) ' cube files written'
!
@ -3427,8 +3546,6 @@
IF (ierr /= 0) CALL errore('write_plot', 'Error deallocating u_kc', 1)
DEALLOCATE(rotwf, STAT = ierr)
IF (ierr /= 0) CALL errore('write_plot', 'Error deallocating rotwf', 1)
DEALLOCATE(wann_func, STAT = ierr)
IF (ierr /= 0) CALL errore('write_plot', 'Error deallocating wann_func', 1)
DEALLOCATE(wanplotlist, STAT = ierr)
IF (ierr /= 0) CALL errore('write_plot', 'Error deallocating wanplotlist', 1)
!
@ -3448,13 +3565,9 @@
!! Imported and adapted from the same name of subroutine in plot.F90
!! in the directory of src in Wannier90
!!
USE constants_epw, ONLY : bohr
USE cell_base, ONLY : bg, alat, tpiba
USE wannierEPW, ONLY : wann_centers
USE ions_base, ONLY : nat, tau, ityp, atm, nsp
USE io_var, ONLY : iun_plot
USE io_files, ONLY : prefix
USE epwcom, ONLY : wannier_plot_radius, wannier_plot_scale
!
IMPLICIT NONE
!
@ -3486,42 +3599,14 @@
!! Counter on species
INTEGER :: iat
!! Counter on atoms
INTEGER :: qxx
!! Temporary grid index
INTEGER :: qyy
!! Temporary grid index
INTEGER :: qzz
!! Temporary grid index
INTEGER :: wann_index
!! Index of Wannier functions to plot
INTEGER :: icount
!! Counter on atoms within a given radius of Wannier centre
INTEGER :: istart(3)
!! First grid to consider in cube files
INTEGER :: iend(3)
!! Last grid to consider in cube files
INTEGER :: ilength(3)
!! Length of grids in cube files
INTEGER, ALLOCATABLE :: atomic_Z(:)
!! Atomic number
REAL(KIND = DP) :: val_Q
!! Dummy value for cube file
REAL(KIND = DP) :: dist
!! Distance from Wannier centre to atoms
REAL(KIND = DP) :: rstart(3)
!! Start of cube wrt simulation (home) cell origin
REAL(KIND = DP) :: rend(3)
!! End of cube wrt simulation (home) cell origin
REAL(KIND = DP) :: rlength(3)
!! Length of region to consider in cube files
REAL(KIND = DP) :: orig(3)
!! Origin of cube wrt simulation (home) cell in Cart. coords.
REAL(KIND = DP) :: dgrid(3)
!! Grid spacing in each lattice direction
REAL(KIND = DP) :: moda(3)
!! Length of real lattice vectors
REAL(KIND = DP) :: modb(3)
!! Length of reciprocal lattice vectors
REAL(KIND = DP) :: wcf(3)
!! Wannier centre in fractional coords.
REAL(KIND = DP) :: diff(3)
@ -3530,15 +3615,6 @@
!! Temporary difference vector
REAL(KIND = DP) :: xau(3, nat)
!! Atomic positions (in fractional coords.)
REAL(KIND = DP), ALLOCATABLE :: wann_cube(:, :, :)
!! Wannier function data for cube files
!
IF (iverbosity == 1) THEN
WRITE(stdout,'(a,f6.3)') 'internal_cube_format: wannier_plot_radius =', &
wannier_plot_radius
WRITE(stdout,'(a,f6.3)') 'internal_cube_format: wannier_plot_scale =', &
wannier_plot_scale
ENDIF
!
ALLOCATE(atomic_Z(nsp), STAT = ierr)
IF (ierr /= 0) CALL errore('internal_cube_format', 'Error allocating atomic_Z', 1)
@ -3558,23 +3634,6 @@
ENDDO
!
202 FORMAT(a, '_', i5.5, '.cube')
!
! Lengths of real and reciprocal lattice vectors
!
DO i = 1, 3
moda(i) = DSQRT( at(1, i) * at(1, i) &
+ at(2, i) * at(2, i) &
+ at(3, i) * at(3, i) ) * alat
modb(i) = DSQRT( bg(1, i) * bg(1, i) &
+ bg(2, i) * bg(2, i) &
+ bg(3, i) * bg(3, i) ) * tpiba
ENDDO
!
! Grid spacing in each lattice direction
!
dgrid(1) = moda(1) / ngx
dgrid(2) = moda(2) / ngy
dgrid(3) = moda(3) / ngz
!
! Compute the coordinates of each atom in the basis of the
! direct lattice vectors
@ -3588,37 +3647,6 @@
!
wann_index = wanplotlist(loop_w)
WRITE(wancube, 202) TRIM(prefix), wann_index
!
! Find start and end of cube wrt simulation (home) cell origin
!
DO i = 1, 3
! ... in terms of distance along each lattice vector direction i
rstart(i) = (wann_centers(1, wann_index) / bohr / alat * bg(1, i) &
+ wann_centers(2, wann_index) / bohr / alat * bg(2, i) &
+ wann_centers(3, wann_index) / bohr / alat * bg(3, i)) * moda(i) &
- twopi * wannier_plot_radius / bohr / (moda(i) * modb(i))
rend(i) = (wann_centers(1, wann_index) / bohr / alat * bg(1, i) &
+ wann_centers(2, wann_index) / bohr / alat * bg(2, i) &
+ wann_centers(3, wann_index) / bohr / alat * bg(3, i)) * moda(i) &
+ twopi * wannier_plot_radius / bohr / (moda(i) * modb(i))
ENDDO
!
rlength(:) = rend(:) - rstart(:)
ilength(:) = CEILING(rlength(:) / dgrid(:))
!
! ... in terms of integer gridpoints along each lattice vector direction i
!
istart(:) = FLOOR(rstart(:) / dgrid(:)) + 1
iend(:) = istart(:) + ilength(:) - 1
!
! Origin of cube wrt simulation (home) cell in Cartesian co-ordinates
!
DO i = 1, 3
orig(i) = REAL(istart(1) - 1, KIND = DP) * dgrid(1) * at(i, 1) * alat / moda(1) &
+ REAL(istart(2) - 1, KIND = DP) * dgrid(2) * at(i, 2) * alat / moda(2) &
+ REAL(istart(3) - 1, KIND = DP) * dgrid(3) * at(i, 3) * alat / moda(3)
ENDDO
!
IF (iverbosity == 1) THEN
WRITE(stdout, '(a,i12)') 'loop_w =', loop_w
WRITE(stdout, '(a,3i12)') 'ngi =', ngx, ngy, ngz
@ -3633,45 +3661,6 @@
WRITE(stdout, '(a,3f12.6)') 'wann_cen=', (wann_centers(i, wann_index), i=1, 3)
ENDIF
!
ALLOCATE(wann_cube(1:ilength(1), 1:ilength(2), 1:ilength(3)), STAT = ierr)
IF (ierr /= 0) CALL errore('internal_cube_format', 'Error allocating wann_cube', 1)
!
! initialise
!
wann_cube = 0.0d0
!
DO nzz = 1, ilength(3)
qzz = nzz + istart(3) - 1
IF ((qzz < (-((ngs(3))/2)*ngz)) .OR. &
(qzz > ((ngs(3) + 1)/2)*ngz - 1)) THEN
WRITE(stdout, *) 'Error plotting WF cube. Try one of the following:'
WRITE(stdout, *) ' (1) increase wannier_plot_supercell;'
WRITE(stdout, *) ' (2) decrease wannier_plot_radius;'
CALL errore('internal_cube_format', 'Error plotting WF cube.', 1)
ENDIF
DO nyy = 1, ilength(2)
qyy = nyy + istart(2) - 1
IF ((qyy < (-((ngs(2))/2)*ngy)) .OR. &
(qyy > ((ngs(2) + 1)/2)*ngy - 1)) THEN
WRITE(stdout, *) 'Error plotting WF cube. Try one of the following:'
WRITE(stdout, *) ' (1) increase wannier_plot_supercell;'
WRITE(stdout, *) ' (2) decrease wannier_plot_radius;'
CALL errore('internal_cube_format', 'Error plotting WF cube.', 1)
ENDIF
DO nxx = 1, ilength(1)
qxx = nxx + istart(1) - 1
IF ((qxx < (-((ngs(1))/2)*ngx)) .OR. &
(qxx > ((ngs(1) + 1)/2)*ngx - 1)) THEN
WRITE(stdout, *) 'Error plotting WF cube. Try one of the following:'
WRITE(stdout, *) ' (1) increase wannier_plot_supercell;'
WRITE(stdout, *) ' (2) decrease wannier_plot_radius;'
CALL errore('internal_cube_format', 'Error plotting WF cube.', 1)
ENDIF
wann_cube(nxx, nyy, nzz) = REAL(wann_func(qxx, qyy, qzz, 1), KIND = DP)
ENDDO
ENDDO
ENDDO
!
! WF centre in fractional coordinates
!
wcf(:) = wann_centers(:, wann_index) / bohr / alat
@ -3709,13 +3698,21 @@
WRITE(iun_plot, *) ' On ', cdate, ' at ', ctime
! Number of atoms, origin of cube (Cartesians) wrt simulation (home) cell
WRITE(iun_plot, '(i4,3f13.5)') icount, orig(1), orig(2), orig(3)
!
! Number of grid points in each direction, lattice vector
WRITE(iun_plot, '(i4,3f13.5)') ilength(1), at(1, 1) * alat / (REAL(ngx, KIND = DP)), &
at(2, 1) * alat / (REAL(ngx, KIND = DP)), at(3, 1) * alat / (REAL(ngx, KIND = DP))
WRITE(iun_plot, '(i4,3f13.5)') ilength(2), at(1, 2) * alat / (REAL(ngy, KIND = DP)), &
at(2, 2) * alat / (REAL(ngy, KIND = DP)), at(3, 2) * alat / (REAL(ngy, KIND = DP))
WRITE(iun_plot, '(i4,3f13.5)') ilength(3), at(1, 3) * alat / (REAL(ngz, KIND = DP)), &
at(2, 3) * alat / (REAL(ngz, KIND = DP)), at(3, 3) * alat / (REAL(ngz, KIND = DP))
!
WRITE(iun_plot, '(i4,3f13.5)') ilength(1), &
at(1, 1) * alat / (REAL(ngx, KIND = DP)), &
at(2, 1) * alat / (REAL(ngx, KIND = DP)), &
at(3, 1) * alat / (REAL(ngx, KIND = DP))
WRITE(iun_plot, '(i4,3f13.5)') ilength(2), &
at(1, 2) * alat / (REAL(ngy, KIND = DP)), &
at(2, 2) * alat / (REAL(ngy, KIND = DP)), &
at(3, 2) * alat / (REAL(ngy, KIND = DP))
WRITE(iun_plot, '(i4,3f13.5)') ilength(3), &
at(1, 3) * alat / (REAL(ngz, KIND = DP)), &
at(2, 3) * alat / (REAL(ngz, KIND = DP)), &
at(3, 3) * alat / (REAL(ngz, KIND = DP))
!
DO iat = 1, nat
DO nzz = -ngs(3)/2, (ngs(3) + 1)/2
@ -3744,7 +3741,7 @@
DO nxx = 1, ilength(1)
DO nyy = 1, ilength(2)
DO nzz = 1, ilength(3)
WRITE(iun_plot, '(E13.5)', ADVANCE = 'no') wann_cube(nxx, nyy, nzz)
WRITE(iun_plot, '(E13.5)', ADVANCE = 'no') REAL(wann_func(nxx,nyy,nzz,1), KIND = DP)
IF ((MOD(nzz, 6) == 0) .OR. (nzz == ilength(3))) WRITE(iun_plot, '(a)') ''
ENDDO
ENDDO
@ -3754,8 +3751,6 @@
!
DEALLOCATE(atomic_Z, STAT = ierr)
IF (ierr /= 0) CALL errore('internal_cube_format', 'Error deallocating atomic_Z', 1)
DEALLOCATE(wann_cube, STAT = ierr)
IF (ierr /= 0) CALL errore('internal_cube_format', 'Error deallocating wann_cube', 1)
!
RETURN
!

2
EPW/src/wan2bloch.f90
View File

@ -224,7 +224,7 @@
! Size of the degenerate subspace
length = ending - starting + 1
!
ALLOCATE(rwork(length**2 + 2 * length), STAT = ierr)
ALLOCATE(rwork(1 + 5 * length + 2 * length**2), STAT = ierr)
IF (ierr /= 0) CALL errore('hamwan2bloch', 'Error allocating rwork', 1)
ALLOCATE(iwork(3 + 5 * length), STAT = ierr)
IF (ierr /= 0) CALL errore('hamwan2bloch', 'Error allocating iwork', 1)

3525
test-suite/epw_base/benchmark.out.git.inp=epw1.in.args=3
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File diff suppressed because it is too large Load Diff

3537
test-suite/epw_base/benchmark.out.git.inp=epw10.in.args=3
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File diff suppressed because it is too large Load Diff

18
test-suite/epw_base/benchmark.out.git.inp=epw11.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 22Apr2020 at 17:51:26
Program EPW v.5.2.0 starts on 9Jul2020 at 18:49:41
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -46,6 +46,7 @@
Reading xml data from directory:
./diam.save/
file C_3.98148.UPF: wavefunction(s) 3d renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PZ
@ -53,7 +54,6 @@
Any further DFT definition will be discarded
Please, verify this is what you really want
file C_3.98148.UPF: wavefunction(s) 3d renormalized
G-vector sticks info
--------------------
@ -153,9 +153,9 @@ Possibly too few bands at point 7 0.66667 0.66667 0.66667
Using radial grid of 461 points, 2 beta functions with:
l(1) = 0
l(2) = 1
EPW : 0.06s CPU 0.07s WALL
EPW : 0.06s CPU 0.10s WALL
EPW : 0.07s CPU 0.08s WALL
EPW : 0.07s CPU 0.11s WALL
-------------------------------------------------------------------
Wannierization on 3 x 3 x 3 electronic grid
@ -219,14 +219,14 @@ Possibly too few bands at point 7 0.66667 0.66667 0.66667
nr1s = 24, nr2s = 24, nr3s = 24
write_plot: wannier_plot_supercell = 3 3 3
Wannier Function Num: 1 Maximum Im/Re Ratio = 0.000013
Wannier Function Num: 3 Maximum Im/Re Ratio = 0.000013
Wannier Function Num: 4 Maximum Im/Re Ratio = 0.000014
Wannier Function Num: 1 Maximum Im/Re Ratio = 0.000016
Wannier Function Num: 3 Maximum Im/Re Ratio = 0.000016
Wannier Function Num: 4 Maximum Im/Re Ratio = 0.000011
cube files written
-------------------------------------------------------------------
WANNIER : 0.81s CPU 1.03s WALL ( 1 calls)
WANNIER : 0.52s CPU 0.90s WALL ( 1 calls)
-------------------------------------------------------------------
Unfolding on the coarse grid
@ -243,7 +243,7 @@ write_plot: wannier_plot_supercell = 3 3 3
Total program execution
EPW : 0.88s CPU 1.10s WALL
EPW : 0.59s CPU 1.01s WALL
Please consider citing:

28
test-suite/epw_base/benchmark.out.git.inp=epw2.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 22Apr2020 at 17:51: 4
Program EPW v.5.2.0 starts on 9Jul2020 at 18:49:14
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -99,8 +99,6 @@
-------------------------------------------------------------------
Using kmap and kgmap from disk
Do not need to read .epb files; read .fmt files
Use zone-centred Wigner-Seitz cells
@ -116,8 +114,8 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 147Mb
VmPeak = 2710Mb
Memory usage: VmHWM = 57Mb
VmPeak = 388Mb
===================================================================
Using uniform q-mesh: 6 6 6
@ -1258,7 +1256,7 @@
iq = 123 coord.: 0.50000 0.33333 0.33333 wt: 0.00463
-------------------------------------------------------------------
Nesting function (q)= 0.770917E+00 [Adimensional]
Nesting function (q)= 0.770916E+00 [Adimensional]
-------------------------------------------------------------------
@ -1384,7 +1382,7 @@
iq = 137 coord.: 0.50000 0.66667 0.66667 wt: 0.00463
-------------------------------------------------------------------
Nesting function (q)= 0.770917E+00 [Adimensional]
Nesting function (q)= 0.770916E+00 [Adimensional]
-------------------------------------------------------------------
@ -2103,13 +2101,13 @@
Number of (k,k+q) pairs on the Fermi surface: 216 out of 216
===================================================================
Memory usage: VmHWM = 151Mb
VmPeak = 2716Mb
Memory usage: VmHWM = 61Mb
VmPeak = 394Mb
===================================================================
Unfolding on the coarse grid
elphon_wrap : 0.00s CPU 0.01s WALL ( 1 calls)
elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
INITIALIZATION:
@ -2117,17 +2115,17 @@
Electron-Phonon interpolation
ephwann : 0.49s CPU 0.53s WALL ( 1 calls)
ep-interp : 0.44s CPU 0.48s WALL ( 216 calls)
ephwann : 0.41s CPU 0.47s WALL ( 1 calls)
ep-interp : 0.37s CPU 0.41s WALL ( 216 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 216 calls)
HamW2B : 0.16s CPU 0.18s WALL ( 23490 calls)
HamW2B : 0.12s CPU 0.13s WALL ( 23490 calls)
ephW2Bp : 0.02s CPU 0.02s WALL ( 216 calls)
ephW2B : 0.09s CPU 0.10s WALL ( 11664 calls)
ephW2B : 0.06s CPU 0.07s WALL ( 11664 calls)
Total program execution
EPW : 0.49s CPU 0.54s WALL
EPW : 0.42s CPU 0.48s WALL
Please consider citing:

35722
test-suite/epw_base/benchmark.out.git.inp=epw3.in.args=3
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File diff suppressed because it is too large Load Diff

3246
test-suite/epw_base/benchmark.out.git.inp=epw4.in.args=3
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File diff suppressed because it is too large Load Diff

4349
test-suite/epw_base/benchmark.out.git.inp=epw5.in.args=3
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File diff suppressed because it is too large Load Diff

10804
test-suite/epw_base/benchmark.out.git.inp=epw6.in.args=3
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File diff suppressed because it is too large Load Diff

348
test-suite/epw_base/benchmark.out.git.inp=epw7.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 22Apr2020 at 17:51:18
Program EPW v.5.2.0 starts on 9Jul2020 at 18:49:28
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -99,8 +99,6 @@
-------------------------------------------------------------------
Using kmap and kgmap from disk
Do not need to read .epb files; read .fmt files
Use zone-centred Wigner-Seitz cells
@ -116,8 +114,8 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 138Mb
VmPeak = 2707Mb
Memory usage: VmHWM = 52Mb
VmPeak = 385Mb
===================================================================
Using uniform q-mesh: 6 6 6
@ -165,17 +163,17 @@
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
-------------------------------------------------------------------
E( 2 )= 0.5751 eV Re[Sigma]= 61.185325 meV Im[Sigma]= 33.461961 meV Z= 1.001401 lam= -0.001399
E( 3 )= 0.5751 eV Re[Sigma]= 61.185325 meV Im[Sigma]= 33.461961 meV Z= 1.001401 lam= -0.001399
E( 4 )= 0.5751 eV Re[Sigma]= 61.185325 meV Im[Sigma]= 33.461961 meV Z= 1.001401 lam= -0.001399
E( 2 )= 0.5751 eV Re[Sigma]= 61.184487 meV Im[Sigma]= 33.461820 meV Z= 1.001402 lam= -0.001400
E( 3 )= 0.5751 eV Re[Sigma]= 61.184487 meV Im[Sigma]= 33.461820 meV Z= 1.001402 lam= -0.001400
E( 4 )= 0.5751 eV Re[Sigma]= 61.184487 meV Im[Sigma]= 33.461820 meV Z= 1.001402 lam= -0.001400
-------------------------------------------------------------------
ik = 2 coord.: 0.0000000 0.0000000 0.1666667
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181517 meV Im[Sigma]= 40.922122 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.809667 meV Im[Sigma]= 118.814570 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809667 meV Im[Sigma]= 118.814570 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181275 meV Im[Sigma]= 40.922052 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.808889 meV Im[Sigma]= 118.814076 meV Z= 1.123708 lam= -0.110089
E( 4 )= -0.1922 eV Re[Sigma]= 74.808889 meV Im[Sigma]= 118.814076 meV Z= 1.123708 lam= -0.110089
-------------------------------------------------------------------
@ -205,25 +203,25 @@
ik = 6 coord.: 0.0000000 0.0000000 0.8333333
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181585 meV Im[Sigma]= 40.922185 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.809612 meV Im[Sigma]= 118.814546 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809612 meV Im[Sigma]= 118.814546 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181362 meV Im[Sigma]= 40.922105 meV Z= 1.012446 lam= -0.012293
E( 3 )= -0.1922 eV Re[Sigma]= 74.808855 meV Im[Sigma]= 118.814073 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.808855 meV Im[Sigma]= 118.814073 meV Z= 1.123709 lam= -0.110090
-------------------------------------------------------------------
ik = 7 coord.: 0.0000000 0.1666667 0.0000000
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.318463 meV Im[Sigma]= 41.071198 meV Z= 1.013485 lam= -0.013306
E( 3 )= -0.1922 eV Re[Sigma]= 71.313027 meV Im[Sigma]= 114.983695 meV Z= 1.118482 lam= -0.105931
E( 4 )= -0.1922 eV Re[Sigma]= 71.313027 meV Im[Sigma]= 114.983695 meV Z= 1.118482 lam= -0.105931
E( 2 )= -2.3320 eV Re[Sigma]= -16.318320 meV Im[Sigma]= 41.071056 meV Z= 1.013485 lam= -0.013306
E( 3 )= -0.1922 eV Re[Sigma]= 71.313212 meV Im[Sigma]= 114.983392 meV Z= 1.118482 lam= -0.105931
E( 4 )= -0.1922 eV Re[Sigma]= 71.313212 meV Im[Sigma]= 114.983392 meV Z= 1.118482 lam= -0.105931
-------------------------------------------------------------------
ik = 8 coord.: 0.0000000 0.1666667 0.1666667
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.909139 meV Im[Sigma]= 119.372982 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409962 meV Im[Sigma]= 85.155473 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409962 meV Im[Sigma]= 85.155473 meV Z= 1.034881 lam= -0.033706
E( 2 )= -1.4688 eV Re[Sigma]= -18.908774 meV Im[Sigma]= 119.372792 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409990 meV Im[Sigma]= 85.155254 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409990 meV Im[Sigma]= 85.155254 meV Z= 1.034881 lam= -0.033706
-------------------------------------------------------------------
@ -253,9 +251,9 @@
ik = 12 coord.: 0.0000000 0.1666667 0.8333333
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266548 meV Im[Sigma]= 37.800042 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350782 meV Im[Sigma]= 43.944030 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584260 meV Im[Sigma]= 93.009531 meV Z= 1.037672 lam= -0.036304
E( 2 )= -5.1086 eV Re[Sigma]= -7.266474 meV Im[Sigma]= 37.799892 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350679 meV Im[Sigma]= 43.943911 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584606 meV Im[Sigma]= 93.009187 meV Z= 1.037672 lam= -0.036304
-------------------------------------------------------------------
@ -405,17 +403,17 @@
ik = 31 coord.: 0.0000000 0.8333333 0.0000000
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.318577 meV Im[Sigma]= 41.071144 meV Z= 1.013485 lam= -0.013306
E( 3 )= -0.1922 eV Re[Sigma]= 71.312980 meV Im[Sigma]= 114.983720 meV Z= 1.118482 lam= -0.105931
E( 4 )= -0.1922 eV Re[Sigma]= 71.312980 meV Im[Sigma]= 114.983720 meV Z= 1.118482 lam= -0.105931
E( 2 )= -2.3320 eV Re[Sigma]= -16.318438 meV Im[Sigma]= 41.071011 meV Z= 1.013485 lam= -0.013306
E( 3 )= -0.1922 eV Re[Sigma]= 71.313156 meV Im[Sigma]= 114.983361 meV Z= 1.118482 lam= -0.105931
E( 4 )= -0.1922 eV Re[Sigma]= 71.313156 meV Im[Sigma]= 114.983361 meV Z= 1.118482 lam= -0.105931
-------------------------------------------------------------------
ik = 32 coord.: 0.0000000 0.8333333 0.1666667
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266538 meV Im[Sigma]= 37.800065 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350744 meV Im[Sigma]= 43.944088 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584196 meV Im[Sigma]= 93.009462 meV Z= 1.037672 lam= -0.036304
E( 2 )= -5.1086 eV Re[Sigma]= -7.266467 meV Im[Sigma]= 37.799877 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350628 meV Im[Sigma]= 43.943967 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584551 meV Im[Sigma]= 93.009080 meV Z= 1.037672 lam= -0.036304
-------------------------------------------------------------------
@ -445,25 +443,25 @@
ik = 36 coord.: 0.0000000 0.8333333 0.8333333
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.909152 meV Im[Sigma]= 119.373043 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409942 meV Im[Sigma]= 85.155406 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409942 meV Im[Sigma]= 85.155406 meV Z= 1.034881 lam= -0.033706
E( 2 )= -1.4688 eV Re[Sigma]= -18.908751 meV Im[Sigma]= 119.372839 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409964 meV Im[Sigma]= 85.155198 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409964 meV Im[Sigma]= 85.155198 meV Z= 1.034881 lam= -0.033706
-------------------------------------------------------------------
ik = 37 coord.: 0.1666667 0.0000000 0.0000000
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181516 meV Im[Sigma]= 40.922125 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.809669 meV Im[Sigma]= 118.814559 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809669 meV Im[Sigma]= 118.814559 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181270 meV Im[Sigma]= 40.922052 meV Z= 1.012445 lam= -0.012293
E( 3 )= -0.1922 eV Re[Sigma]= 74.808899 meV Im[Sigma]= 118.814080 meV Z= 1.123708 lam= -0.110089
E( 4 )= -0.1922 eV Re[Sigma]= 74.808899 meV Im[Sigma]= 118.814080 meV Z= 1.123708 lam= -0.110089
-------------------------------------------------------------------
ik = 38 coord.: 0.1666667 0.0000000 0.1666667
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.909151 meV Im[Sigma]= 119.373051 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409942 meV Im[Sigma]= 85.155405 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409942 meV Im[Sigma]= 85.155405 meV Z= 1.034881 lam= -0.033706
E( 2 )= -1.4688 eV Re[Sigma]= -18.908743 meV Im[Sigma]= 119.372823 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409966 meV Im[Sigma]= 85.155199 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409966 meV Im[Sigma]= 85.155199 meV Z= 1.034881 lam= -0.033706
-------------------------------------------------------------------
@ -493,33 +491,33 @@
ik = 42 coord.: 0.1666667 0.0000000 0.8333333
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920511 meV Im[Sigma]= 38.568319 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1587 eV Re[Sigma]= -14.239716 meV Im[Sigma]= 43.800178 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261318 meV Im[Sigma]= 94.167856 meV Z= 1.038995 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920485 meV Im[Sigma]= 38.568166 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1587 eV Re[Sigma]= -14.239674 meV Im[Sigma]= 43.800046 meV Z= 1.033624 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261280 meV Im[Sigma]= 94.167593 meV Z= 1.038995 lam= -0.037532
-------------------------------------------------------------------
ik = 43 coord.: 0.1666667 0.1666667 0.0000000
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.909145 meV Im[Sigma]= 119.372972 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409962 meV Im[Sigma]= 85.155465 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409962 meV Im[Sigma]= 85.155465 meV Z= 1.034881 lam= -0.033706
E( 2 )= -1.4688 eV Re[Sigma]= -18.908776 meV Im[Sigma]= 119.372793 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409989 meV Im[Sigma]= 85.155244 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409989 meV Im[Sigma]= 85.155244 meV Z= 1.034881 lam= -0.033706
-------------------------------------------------------------------
ik = 44 coord.: 0.1666667 0.1666667 0.1666667
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181591 meV Im[Sigma]= 40.922205 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.809602 meV Im[Sigma]= 118.814525 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809602 meV Im[Sigma]= 118.814525 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181362 meV Im[Sigma]= 40.922109 meV Z= 1.012446 lam= -0.012293
E( 3 )= -0.1922 eV Re[Sigma]= 74.808847 meV Im[Sigma]= 118.814050 meV Z= 1.123708 lam= -0.110089
E( 4 )= -0.1922 eV Re[Sigma]= 74.808847 meV Im[Sigma]= 118.814050 meV Z= 1.123708 lam= -0.110089
-------------------------------------------------------------------
ik = 45 coord.: 0.1666667 0.1666667 0.3333333
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920513 meV Im[Sigma]= 38.568328 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1587 eV Re[Sigma]= -14.239714 meV Im[Sigma]= 43.800166 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261320 meV Im[Sigma]= 94.167856 meV Z= 1.038995 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920487 meV Im[Sigma]= 38.568174 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1587 eV Re[Sigma]= -14.239672 meV Im[Sigma]= 43.800036 meV Z= 1.033624 lam= -0.032530
E( 4 )= -0.6906 eV Re[Sigma]= 15.261278 meV Im[Sigma]= 94.167578 meV Z= 1.038995 lam= -0.037532
-------------------------------------------------------------------
@ -557,9 +555,9 @@
ik = 50 coord.: 0.1666667 0.3333333 0.1666667
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266553 meV Im[Sigma]= 37.800056 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350775 meV Im[Sigma]= 43.944012 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584258 meV Im[Sigma]= 93.009534 meV Z= 1.037672 lam= -0.036304
E( 2 )= -5.1086 eV Re[Sigma]= -7.266478 meV Im[Sigma]= 37.799908 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350674 meV Im[Sigma]= 43.943896 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584603 meV Im[Sigma]= 93.009173 meV Z= 1.037672 lam= -0.036304
-------------------------------------------------------------------
@ -693,9 +691,9 @@
ik = 67 coord.: 0.1666667 0.8333333 0.0000000
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266541 meV Im[Sigma]= 37.800077 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350736 meV Im[Sigma]= 43.944061 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584196 meV Im[Sigma]= 93.009472 meV Z= 1.037672 lam= -0.036304
E( 2 )= -5.1086 eV Re[Sigma]= -7.266470 meV Im[Sigma]= 37.799886 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350624 meV Im[Sigma]= 43.943954 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584551 meV Im[Sigma]= 93.009093 meV Z= 1.037672 lam= -0.036304
-------------------------------------------------------------------
@ -797,9 +795,9 @@
ik = 80 coord.: 0.3333333 0.1666667 0.1666667
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920514 meV Im[Sigma]= 38.568326 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1587 eV Re[Sigma]= -14.239713 meV Im[Sigma]= 43.800162 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261318 meV Im[Sigma]= 94.167854 meV Z= 1.038995 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920481 meV Im[Sigma]= 38.568158 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1587 eV Re[Sigma]= -14.239675 meV Im[Sigma]= 43.800042 meV Z= 1.033624 lam= -0.032530
E( 4 )= -0.6906 eV Re[Sigma]= 15.261279 meV Im[Sigma]= 94.167592 meV Z= 1.038995 lam= -0.037532
-------------------------------------------------------------------
@ -1597,25 +1595,25 @@
ik = 180 coord.: 0.6666667 0.8333333 0.8333333
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920510 meV Im[Sigma]= 38.568318 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1587 eV Re[Sigma]= -14.239716 meV Im[Sigma]= 43.800174 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261317 meV Im[Sigma]= 94.167846 meV Z= 1.038995 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920483 meV Im[Sigma]= 38.568161 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1587 eV Re[Sigma]= -14.239674 meV Im[Sigma]= 43.800041 meV Z= 1.033624 lam= -0.032530
E( 4 )= -0.6906 eV Re[Sigma]= 15.261279 meV Im[Sigma]= 94.167594 meV Z= 1.038995 lam= -0.037532
-------------------------------------------------------------------
ik = 181 coord.: 0.8333333 0.0000000 0.0000000
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181585 meV Im[Sigma]= 40.922178 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.809613 meV Im[Sigma]= 118.814557 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809613 meV Im[Sigma]= 118.814557 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181359 meV Im[Sigma]= 40.922101 meV Z= 1.012446 lam= -0.012293
E( 3 )= -0.1922 eV Re[Sigma]= 74.808850 meV Im[Sigma]= 118.814064 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.808850 meV Im[Sigma]= 118.814064 meV Z= 1.123709 lam= -0.110090
-------------------------------------------------------------------
ik = 182 coord.: 0.8333333 0.0000000 0.1666667
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920507 meV Im[Sigma]= 38.568307 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1587 eV Re[Sigma]= -14.239719 meV Im[Sigma]= 43.800190 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261319 meV Im[Sigma]= 94.167864 meV Z= 1.038995 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920479 meV Im[Sigma]= 38.568152 meV Z= 1.045348 lam= -0.043380
E( 3 )= -3.1587 eV Re[Sigma]= -14.239677 meV Im[Sigma]= 43.800058 meV Z= 1.033624 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261278 meV Im[Sigma]= 94.167571 meV Z= 1.038995 lam= -0.037532
-------------------------------------------------------------------
@ -1645,17 +1643,17 @@
ik = 186 coord.: 0.8333333 0.0000000 0.8333333
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.909131 meV Im[Sigma]= 119.372976 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409961 meV Im[Sigma]= 85.155474 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409961 meV Im[Sigma]= 85.155474 meV Z= 1.034881 lam= -0.033706
E( 2 )= -1.4688 eV Re[Sigma]= -18.908762 meV Im[Sigma]= 119.372795 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409990 meV Im[Sigma]= 85.155263 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409990 meV Im[Sigma]= 85.155263 meV Z= 1.034881 lam= -0.033706
-------------------------------------------------------------------
ik = 187 coord.: 0.8333333 0.1666667 0.0000000
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266548 meV Im[Sigma]= 37.800041 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350782 meV Im[Sigma]= 43.944034 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584259 meV Im[Sigma]= 93.009536 meV Z= 1.037672 lam= -0.036304
E( 2 )= -5.1086 eV Re[Sigma]= -7.266475 meV Im[Sigma]= 37.799897 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350676 meV Im[Sigma]= 43.943902 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584603 meV Im[Sigma]= 93.009196 meV Z= 1.037672 lam= -0.036304
-------------------------------------------------------------------
@ -1837,17 +1835,17 @@
ik = 210 coord.: 0.8333333 0.6666667 0.8333333
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266541 meV Im[Sigma]= 37.800076 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350739 meV Im[Sigma]= 43.944074 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584194 meV Im[Sigma]= 93.009449 meV Z= 1.037672 lam= -0.036304
E( 2 )= -5.1086 eV Re[Sigma]= -7.266469 meV Im[Sigma]= 37.799884 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350625 meV Im[Sigma]= 43.943961 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584551 meV Im[Sigma]= 93.009088 meV Z= 1.037672 lam= -0.036304
-------------------------------------------------------------------
ik = 211 coord.: 0.8333333 0.8333333 0.0000000
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.909129 meV Im[Sigma]= 119.373028 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409938 meV Im[Sigma]= 85.155429 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409938 meV Im[Sigma]= 85.155429 meV Z= 1.034881 lam= -0.033706
E( 2 )= -1.4688 eV Re[Sigma]= -18.908739 meV Im[Sigma]= 119.372831 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409963 meV Im[Sigma]= 85.155205 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409963 meV Im[Sigma]= 85.155205 meV Z= 1.034881 lam= -0.033706
-------------------------------------------------------------------
@ -1877,31 +1875,31 @@
ik = 215 coord.: 0.8333333 0.8333333 0.6666667
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920513 meV Im[Sigma]= 38.568322 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1587 eV Re[Sigma]= -14.239713 meV Im[Sigma]= 43.800162 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261319 meV Im[Sigma]= 94.167854 meV Z= 1.038995 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920482 meV Im[Sigma]= 38.568156 meV Z= 1.045348 lam= -0.043380
E( 3 )= -3.1587 eV Re[Sigma]= -14.239677 meV Im[Sigma]= 43.800048 meV Z= 1.033624 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261281 meV Im[Sigma]= 94.167595 meV Z= 1.038995 lam= -0.037532
-------------------------------------------------------------------
ik = 216 coord.: 0.8333333 0.8333333 0.8333333
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181523 meV Im[Sigma]= 40.922141 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.809651 meV Im[Sigma]= 118.814541 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809651 meV Im[Sigma]= 118.814541 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181272 meV Im[Sigma]= 40.922050 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.808898 meV Im[Sigma]= 118.814085 meV Z= 1.123708 lam= -0.110089
E( 4 )= -0.1922 eV Re[Sigma]= 74.808898 meV Im[Sigma]= 118.814085 meV Z= 1.123708 lam= -0.110089
-------------------------------------------------------------------
1 2 0.5751 61.1853 33.4620 1.0014 -0.0014
2 2 -2.3320 -16.1815 40.9221 1.0124 -0.0123
1 2 0.5751 61.1845 33.4618 1.0014 -0.0014
2 2 -2.3320 -16.1813 40.9221 1.0124 -0.0123
3 2 -8.9585 0.0000 0.0000 1.0000 0.0000
4 2 -13.8072 0.0000 0.0000 1.0000 0.0000
5 2 -8.9585 0.0000 0.0000 1.0000 0.0000
6 2 -2.3320 -16.1816 40.9222 1.0124 -0.0123
7 2 -2.3320 -16.3185 41.0712 1.0135 -0.0133
8 2 -1.4688 -18.9091 119.3730 1.1743 -0.1484
6 2 -2.3320 -16.1814 40.9221 1.0124 -0.0123
7 2 -2.3320 -16.3183 41.0711 1.0135 -0.0133
8 2 -1.4688 -18.9088 119.3728 1.1743 -0.1484
9 2 -6.6458 0.0000 0.0000 1.0000 0.0000
10 2 -12.1777 0.0000 0.0000 1.0000 0.0000
11 2 -10.4911 0.0000 0.0000 1.0000 0.0000
12 2 -5.1086 -7.2665 37.8000 1.0441 -0.0422
12 2 -5.1086 -7.2665 37.7999 1.0441 -0.0422
13 2 -8.9585 0.0000 0.0000 1.0000 0.0000
14 2 -6.6458 0.0000 0.0000 1.0000 0.0000
15 2 -6.4985 0.0000 0.0000 1.0000 0.0000
@ -1920,26 +1918,26 @@
28 2 -10.0058 0.0000 0.0000 1.0000 0.0000
29 2 -6.4985 0.0000 0.0000 1.0000 0.0000
30 2 -6.6458 0.0000 0.0000 1.0000 0.0000
31 2 -2.3320 -16.3186 41.0711 1.0135 -0.0133
32 2 -5.1086 -7.2665 37.8001 1.0441 -0.0422
31 2 -2.3320 -16.3184 41.0710 1.0135 -0.0133
32 2 -5.1086 -7.2665 37.7999 1.0441 -0.0422
33 2 -10.4911 0.0000 0.0000 1.0000 0.0000
34 2 -12.1777 0.0000 0.0000 1.0000 0.0000
35 2 -6.6458 0.0000 0.0000 1.0000 0.0000
36 2 -1.4688 -18.9092 119.3730 1.1743 -0.1484
37 2 -2.3320 -16.1815 40.9221 1.0124 -0.0123
38 2 -1.4688 -18.9092 119.3731 1.1743 -0.1484
36 2 -1.4688 -18.9088 119.3728 1.1743 -0.1484
37 2 -2.3320 -16.1813 40.9221 1.0124 -0.0123
38 2 -1.4688 -18.9087 119.3728 1.1743 -0.1484
39 2 -6.6458 0.0000 0.0000 1.0000 0.0000
40 2 -12.1777 0.0000 0.0000 1.0000 0.0000
41 2 -10.4911 0.0000 0.0000 1.0000 0.0000
42 2 -5.1086 -6.9205 38.5683 1.0453 -0.0434
43 2 -1.4688 -18.9091 119.3730 1.1743 -0.1484
44 2 -2.3320 -16.1816 40.9222 1.0124 -0.0123
45 2 -5.1086 -6.9205 38.5683 1.0453 -0.0434
42 2 -5.1086 -6.9205 38.5682 1.0453 -0.0434
43 2 -1.4688 -18.9088 119.3728 1.1743 -0.1484
44 2 -2.3320 -16.1814 40.9221 1.0124 -0.0123
45 2 -5.1086 -6.9205 38.5682 1.0453 -0.0434
46 2 -10.4911 0.0000 0.0000 1.0000 0.0000
47 2 -12.1777 0.0000 0.0000 1.0000 0.0000
48 2 -6.6458 0.0000 0.0000 1.0000 0.0000
49 2 -6.6458 0.0000 0.0000 1.0000 0.0000
50 2 -5.1086 -7.2666 37.8001 1.0441 -0.0422
50 2 -5.1086 -7.2665 37.7999 1.0441 -0.0422
51 2 -6.6458 0.0000 0.0000 1.0000 0.0000
52 2 -8.6883 0.0000 0.0000 1.0000 0.0000
53 2 -11.6547 0.0000 0.0000 1.0000 0.0000
@ -1956,7 +1954,7 @@
64 2 -11.5030 0.0000 0.0000 1.0000 0.0000
65 2 -10.0058 0.0000 0.0000 1.0000 0.0000
66 2 -8.6883 0.0000 0.0000 1.0000 0.0000
67 2 -5.1086 -7.2665 37.8001 1.0441 -0.0422
67 2 -5.1086 -7.2665 37.7999 1.0441 -0.0422
68 2 -6.6458 0.0000 0.0000 1.0000 0.0000
69 2 -8.6883 0.0000 0.0000 1.0000 0.0000
70 2 -11.6547 0.0000 0.0000 1.0000 0.0000
@ -1969,7 +1967,7 @@
77 2 -10.4027 0.0000 0.0000 1.0000 0.0000
78 2 -10.4911 0.0000 0.0000 1.0000 0.0000
79 2 -6.6458 0.0000 0.0000 1.0000 0.0000
80 2 -5.1086 -6.9205 38.5683 1.0453 -0.0434
80 2 -5.1086 -6.9205 38.5682 1.0453 -0.0434
81 2 -6.6458 0.0000 0.0000 1.0000 0.0000
82 2 -8.6883 0.0000 0.0000 1.0000 0.0000
83 2 -11.6547 0.0000 0.0000 1.0000 0.0000
@ -2069,14 +2067,14 @@
177 2 -11.6547 0.0000 0.0000 1.0000 0.0000
178 2 -8.6883 0.0000 0.0000 1.0000 0.0000
179 2 -6.6458 0.0000 0.0000 1.0000 0.0000
180 2 -5.1086 -6.9205 38.5683 1.0453 -0.0434
181 2 -2.3320 -16.1816 40.9222 1.0124 -0.0123
182 2 -5.1086 -6.9205 38.5683 1.0453 -0.0434
180 2 -5.1086 -6.9205 38.5682 1.0453 -0.0434
181 2 -2.3320 -16.1814 40.9221 1.0124 -0.0123
182 2 -5.1086 -6.9205 38.5682 1.0453 -0.0434
183 2 -10.4911 0.0000 0.0000 1.0000 0.0000
184 2 -12.1777 0.0000 0.0000 1.0000 0.0000
185 2 -6.6458 0.0000 0.0000 1.0000 0.0000
186 2 -1.4688 -18.9091 119.3730 1.1743 -0.1484
187 2 -5.1086 -7.2665 37.8000 1.0441 -0.0422
186 2 -1.4688 -18.9088 119.3728 1.1743 -0.1484
187 2 -5.1086 -7.2665 37.7999 1.0441 -0.0422
188 2 -6.6458 0.0000 0.0000 1.0000 0.0000
189 2 -8.6883 0.0000 0.0000 1.0000 0.0000
190 2 -11.6547 0.0000 0.0000 1.0000 0.0000
@ -2099,26 +2097,26 @@
207 2 -11.6547 0.0000 0.0000 1.0000 0.0000
208 2 -8.6883 0.0000 0.0000 1.0000 0.0000
209 2 -6.6458 0.0000 0.0000 1.0000 0.0000
210 2 -5.1086 -7.2665 37.8001 1.0441 -0.0422
211 2 -1.4688 -18.9091 119.3730 1.1743 -0.1484
210 2 -5.1086 -7.2665 37.7999 1.0441 -0.0422
211 2 -1.4688 -18.9087 119.3728 1.1743 -0.1484
212 2 -6.6458 0.0000 0.0000 1.0000 0.0000
213 2 -12.1777 0.0000 0.0000 1.0000 0.0000
214 2 -10.4911 0.0000 0.0000 1.0000 0.0000
215 2 -5.1086 -6.9205 38.5683 1.0453 -0.0434
216 2 -2.3320 -16.1815 40.9221 1.0124 -0.0123
215 2 -5.1086 -6.9205 38.5682 1.0453 -0.0434
216 2 -2.3320 -16.1813 40.9220 1.0124 -0.0123
1 3 0.5751 61.1853 33.4620 1.0014 -0.0014
2 3 -0.1922 74.8097 118.8146 1.1237 -0.1101
1 3 0.5751 61.1845 33.4618 1.0014 -0.0014
2 3 -0.1922 74.8089 118.8141 1.1237 -0.1101
3 3 -1.8301 0.0000 0.0000 1.0000 0.0000
4 3 -2.7008 0.0000 0.0000 1.0000 0.0000
5 3 -1.8301 0.0000 0.0000 1.0000 0.0000
6 3 -0.1922 74.8096 118.8145 1.1237 -0.1101
7 3 -0.1922 71.3130 114.9837 1.1185 -0.1059
8 3 -1.2984 2.4100 85.1555 1.0349 -0.0337
6 3 -0.1922 74.8089 118.8141 1.1237 -0.1101
7 3 -0.1922 71.3132 114.9834 1.1185 -0.1059
8 3 -1.2984 2.4100 85.1553 1.0349 -0.0337
9 3 -3.0304 0.0000 0.0000 1.0000 0.0000
10 3 -4.2773 0.0000 0.0000 1.0000 0.0000
11 3 -4.9866 0.0000 0.0000 1.0000 0.0000
12 3 -3.1587 -14.3508 43.9440 1.0340 -0.0329
12 3 -3.1587 -14.3507 43.9439 1.0340 -0.0329
13 3 -1.8301 0.0000 0.0000 1.0000 0.0000
14 3 -3.0304 0.0000 0.0000 1.0000 0.0000
15 3 -4.9505 0.0000 0.0000 1.0000 0.0000
@ -2137,26 +2135,26 @@
28 3 -7.0349 0.0000 0.0000 1.0000 0.0000
29 3 -4.9505 0.0000 0.0000 1.0000 0.0000
30 3 -3.0304 0.0000 0.0000 1.0000 0.0000
31 3 -0.1922 71.3130 114.9837 1.1185 -0.1059
32 3 -3.1587 -14.3507 43.9441 1.0340 -0.0329
31 3 -0.1922 71.3132 114.9834 1.1185 -0.1059
32 3 -3.1587 -14.3506 43.9440 1.0340 -0.0329
33 3 -4.9866 0.0000 0.0000 1.0000 0.0000
34 3 -4.2773 0.0000 0.0000 1.0000 0.0000
35 3 -3.0304 0.0000 0.0000 1.0000 0.0000
36 3 -1.2984 2.4099 85.1554 1.0349 -0.0337
37 3 -0.1922 74.8097 118.8146 1.1237 -0.1101
38 3 -1.2984 2.4099 85.1554 1.0349 -0.0337
36 3 -1.2984 2.4100 85.1552 1.0349 -0.0337
37 3 -0.1922 74.8089 118.8141 1.1237 -0.1101
38 3 -1.2984 2.4100 85.1552 1.0349 -0.0337
39 3 -3.0304 0.0000 0.0000 1.0000 0.0000
40 3 -4.2773 0.0000 0.0000 1.0000 0.0000
41 3 -4.9866 0.0000 0.0000 1.0000 0.0000
42 3 -3.1587 -14.2397 43.8002 1.0336 -0.0325
43 3 -1.2984 2.4100 85.1555 1.0349 -0.0337
44 3 -0.1922 74.8096 118.8145 1.1237 -0.1101
45 3 -3.1587 -14.2397 43.8002 1.0336 -0.0325
42 3 -3.1587 -14.2397 43.8000 1.0336 -0.0325
43 3 -1.2984 2.4100 85.1552 1.0349 -0.0337
44 3 -0.1922 74.8088 118.8140 1.1237 -0.1101
45 3 -3.1587 -14.2397 43.8000 1.0336 -0.0325
46 3 -4.9866 0.0000 0.0000 1.0000 0.0000
47 3 -4.2773 0.0000 0.0000 1.0000 0.0000
48 3 -3.0304 0.0000 0.0000 1.0000 0.0000
49 3 -3.0304 0.0000 0.0000 1.0000 0.0000
50 3 -3.1587 -14.3508 43.9440 1.0340 -0.0329
50 3 -3.1587 -14.3507 43.9439 1.0340 -0.0329
51 3 -3.0304 0.0000 0.0000 1.0000 0.0000
52 3 -6.6454 0.0000 0.0000 1.0000 0.0000
53 3 -7.4860 0.0000 0.0000 1.0000 0.0000
@ -2173,7 +2171,7 @@
64 3 -8.1512 0.0000 0.0000 1.0000 0.0000
65 3 -7.0349 0.0000 0.0000 1.0000 0.0000
66 3 -6.6454 0.0000 0.0000 1.0000 0.0000
67 3 -3.1587 -14.3507 43.9441 1.0340 -0.0329
67 3 -3.1587 -14.3506 43.9440 1.0340 -0.0329
68 3 -3.0304 0.0000 0.0000 1.0000 0.0000
69 3 -6.6454 0.0000 0.0000 1.0000 0.0000
70 3 -7.4860 0.0000 0.0000 1.0000 0.0000
@ -2186,7 +2184,7 @@
77 3 -9.1973 0.0000 0.0000 1.0000 0.0000
78 3 -4.9866 0.0000 0.0000 1.0000 0.0000
79 3 -3.0304 0.0000 0.0000 1.0000 0.0000
80 3 -3.1587 -14.2397 43.8002 1.0336 -0.0325
80 3 -3.1587 -14.2397 43.8000 1.0336 -0.0325
81 3 -3.0304 0.0000 0.0000 1.0000 0.0000
82 3 -6.6454 0.0000 0.0000 1.0000 0.0000
83 3 -7.4860 0.0000 0.0000 1.0000 0.0000
@ -2286,14 +2284,14 @@
177 3 -7.4860 0.0000 0.0000 1.0000 0.0000
178 3 -6.6454 0.0000 0.0000 1.0000 0.0000
179 3 -3.0304 0.0000 0.0000 1.0000 0.0000
180 3 -3.1587 -14.2397 43.8002 1.0336 -0.0325
181 3 -0.1922 74.8096 118.8146 1.1237 -0.1101
182 3 -3.1587 -14.2397 43.8002 1.0336 -0.0325
180 3 -3.1587 -14.2397 43.8000 1.0336 -0.0325
181 3 -0.1922 74.8088 118.8141 1.1237 -0.1101
182 3 -3.1587 -14.2397 43.8001 1.0336 -0.0325
183 3 -4.9866 0.0000 0.0000 1.0000 0.0000
184 3 -4.2773 0.0000 0.0000 1.0000 0.0000
185 3 -3.0304 0.0000 0.0000 1.0000 0.0000
186 3 -1.2984 2.4100 85.1555 1.0349 -0.0337
187 3 -3.1587 -14.3508 43.9440 1.0340 -0.0329
186 3 -1.2984 2.4100 85.1553 1.0349 -0.0337
187 3 -3.1587 -14.3507 43.9439 1.0340 -0.0329
188 3 -3.0304 0.0000 0.0000 1.0000 0.0000
189 3 -6.6454 0.0000 0.0000 1.0000 0.0000
190 3 -7.4860 0.0000 0.0000 1.0000 0.0000
@ -2316,26 +2314,26 @@
207 3 -7.4860 0.0000 0.0000 1.0000 0.0000
208 3 -6.6454 0.0000 0.0000 1.0000 0.0000
209 3 -3.0304 0.0000 0.0000 1.0000 0.0000
210 3 -3.1587 -14.3507 43.9441 1.0340 -0.0329
211 3 -1.2984 2.4099 85.1554 1.0349 -0.0337
210 3 -3.1587 -14.3506 43.9440 1.0340 -0.0329
211 3 -1.2984 2.4100 85.1552 1.0349 -0.0337
212 3 -3.0304 0.0000 0.0000 1.0000 0.0000
213 3 -4.2773 0.0000 0.0000 1.0000 0.0000
214 3 -4.9866 0.0000 0.0000 1.0000 0.0000
215 3 -3.1587 -14.2397 43.8002 1.0336 -0.0325
216 3 -0.1922 74.8097 118.8145 1.1237 -0.1101
215 3 -3.1587 -14.2397 43.8000 1.0336 -0.0325
216 3 -0.1922 74.8089 118.8141 1.1237 -0.1101
1 4 0.5751 61.1853 33.4620 1.0014 -0.0014
2 4 -0.1922 74.8097 118.8146 1.1237 -0.1101
1 4 0.5751 61.1845 33.4618 1.0014 -0.0014
2 4 -0.1922 74.8089 118.8141 1.1237 -0.1101
3 4 -1.8301 0.0000 0.0000 1.0000 0.0000
4 4 -2.7008 0.0000 0.0000 1.0000 0.0000
5 4 -1.8301 0.0000 0.0000 1.0000 0.0000
6 4 -0.1922 74.8096 118.8145 1.1237 -0.1101
7 4 -0.1922 71.3130 114.9837 1.1185 -0.1059
8 4 -1.2984 2.4100 85.1555 1.0349 -0.0337
6 4 -0.1922 74.8089 118.8141 1.1237 -0.1101
7 4 -0.1922 71.3132 114.9834 1.1185 -0.1059
8 4 -1.2984 2.4100 85.1553 1.0349 -0.0337
9 4 -2.3422 0.0000 0.0000 1.0000 0.0000
10 4 -3.6323 0.0000 0.0000 1.0000 0.0000
11 4 -2.3987 0.0000 0.0000 1.0000 0.0000
12 4 -0.6906 14.5843 93.0095 1.0377 -0.0363
12 4 -0.6906 14.5846 93.0092 1.0377 -0.0363
13 4 -1.8301 0.0000 0.0000 1.0000 0.0000
14 4 -2.3422 0.0000 0.0000 1.0000 0.0000
15 4 -4.9505 0.0000 0.0000 1.0000 0.0000
@ -2354,26 +2352,26 @@
28 4 -5.6464 0.0000 0.0000 1.0000 0.0000
29 4 -4.9505 0.0000 0.0000 1.0000 0.0000
30 4 -2.3422 0.0000 0.0000 1.0000 0.0000
31 4 -0.1922 71.3130 114.9837 1.1185 -0.1059
32 4 -0.6906 14.5842 93.0095 1.0377 -0.0363
31 4 -0.1922 71.3132 114.9834 1.1185 -0.1059
32 4 -0.6906 14.5846 93.0091 1.0377 -0.0363
33 4 -2.3987 0.0000 0.0000 1.0000 0.0000
34 4 -3.6323 0.0000 0.0000 1.0000 0.0000
35 4 -2.3422 0.0000 0.0000 1.0000 0.0000
36 4 -1.2984 2.4099 85.1554 1.0349 -0.0337
37 4 -0.1922 74.8097 118.8146 1.1237 -0.1101
38 4 -1.2984 2.4099 85.1554 1.0349 -0.0337
36 4 -1.2984 2.4100 85.1552 1.0349 -0.0337
37 4 -0.1922 74.8089 118.8141 1.1237 -0.1101
38 4 -1.2984 2.4100 85.1552 1.0349 -0.0337
39 4 -2.3422 0.0000 0.0000 1.0000 0.0000
40 4 -3.6323 0.0000 0.0000 1.0000 0.0000
41 4 -2.3987 0.0000 0.0000 1.0000 0.0000
42 4 -0.6906 15.2613 94.1679 1.0390 -0.0375
43 4 -1.2984 2.4100 85.1555 1.0349 -0.0337
44 4 -0.1922 74.8096 118.8145 1.1237 -0.1101
45 4 -0.6906 15.2613 94.1679 1.0390 -0.0375
42 4 -0.6906 15.2613 94.1676 1.0390 -0.0375
43 4 -1.2984 2.4100 85.1552 1.0349 -0.0337
44 4 -0.1922 74.8088 118.8140 1.1237 -0.1101
45 4 -0.6906 15.2613 94.1676 1.0390 -0.0375
46 4 -2.3987 0.0000 0.0000 1.0000 0.0000
47 4 -3.6323 0.0000 0.0000 1.0000 0.0000
48 4 -2.3422 0.0000 0.0000 1.0000 0.0000
49 4 -2.3422 0.0000 0.0000 1.0000 0.0000
50 4 -0.6906 14.5843 93.0095 1.0377 -0.0363
50 4 -0.6906 14.5846 93.0092 1.0377 -0.0363
51 4 -2.3422 0.0000 0.0000 1.0000 0.0000
52 4 -3.6958 0.0000 0.0000 1.0000 0.0000
53 4 -4.9959 0.0000 0.0000 1.0000 0.0000
@ -2390,7 +2388,7 @@
64 4 -6.7958 0.0000 0.0000 1.0000 0.0000
65 4 -5.6464 0.0000 0.0000 1.0000 0.0000
66 4 -3.6958 0.0000 0.0000 1.0000 0.0000
67 4 -0.6906 14.5842 93.0095 1.0377 -0.0363
67 4 -0.6906 14.5846 93.0091 1.0377 -0.0363
68 4 -2.3422 0.0000 0.0000 1.0000 0.0000
69 4 -3.6958 0.0000 0.0000 1.0000 0.0000
70 4 -4.9959 0.0000 0.0000 1.0000 0.0000
@ -2403,7 +2401,7 @@
77 4 -4.2949 0.0000 0.0000 1.0000 0.0000
78 4 -2.3987 0.0000 0.0000 1.0000 0.0000
79 4 -2.3422 0.0000 0.0000 1.0000 0.0000
80 4 -0.6906 15.2613 94.1679 1.0390 -0.0375
80 4 -0.6906 15.2613 94.1676 1.0390 -0.0375
81 4 -2.3422 0.0000 0.0000 1.0000 0.0000
82 4 -3.6958 0.0000 0.0000 1.0000 0.0000
83 4 -4.9959 0.0000 0.0000 1.0000 0.0000
@ -2503,14 +2501,14 @@
177 4 -4.9959 0.0000 0.0000 1.0000 0.0000
178 4 -3.6958 0.0000 0.0000 1.0000 0.0000
179 4 -2.3422 0.0000 0.0000 1.0000 0.0000
180 4 -0.6906 15.2613 94.1678 1.0390 -0.0375
181 4 -0.1922 74.8096 118.8146 1.1237 -0.1101
182 4 -0.6906 15.2613 94.1679 1.0390 -0.0375
180 4 -0.6906 15.2613 94.1676 1.0390 -0.0375
181 4 -0.1922 74.8088 118.8141 1.1237 -0.1101
182 4 -0.6906 15.2613 94.1676 1.0390 -0.0375
183 4 -2.3987 0.0000 0.0000 1.0000 0.0000
184 4 -3.6323 0.0000 0.0000 1.0000 0.0000
185 4 -2.3422 0.0000 0.0000 1.0000 0.0000
186 4 -1.2984 2.4100 85.1555 1.0349 -0.0337
187 4 -0.6906 14.5843 93.0095 1.0377 -0.0363
186 4 -1.2984 2.4100 85.1553 1.0349 -0.0337
187 4 -0.6906 14.5846 93.0092 1.0377 -0.0363
188 4 -2.3422 0.0000 0.0000 1.0000 0.0000
189 4 -3.6958 0.0000 0.0000 1.0000 0.0000
190 4 -4.9959 0.0000 0.0000 1.0000 0.0000
@ -2533,22 +2531,22 @@
207 4 -4.9959 0.0000 0.0000 1.0000 0.0000
208 4 -3.6958 0.0000 0.0000 1.0000 0.0000
209 4 -2.3422 0.0000 0.0000 1.0000 0.0000
210 4 -0.6906 14.5842 93.0094 1.0377 -0.0363
211 4 -1.2984 2.4099 85.1554 1.0349 -0.0337
210 4 -0.6906 14.5846 93.0091 1.0377 -0.0363
211 4 -1.2984 2.4100 85.1552 1.0349 -0.0337
212 4 -2.3422 0.0000 0.0000 1.0000 0.0000
213 4 -3.6323 0.0000 0.0000 1.0000 0.0000
214 4 -2.3987 0.0000 0.0000 1.0000 0.0000
215 4 -0.6906 15.2613 94.1679 1.0390 -0.0375
216 4 -0.1922 74.8097 118.8145 1.1237 -0.1101
215 4 -0.6906 15.2613 94.1676 1.0390 -0.0375
216 4 -0.1922 74.8089 118.8141 1.1237 -0.1101
===================================================================
Memory usage: VmHWM = 152Mb
VmPeak = 2752Mb
Memory usage: VmHWM = 62Mb
VmPeak = 426Mb
===================================================================
Unfolding on the coarse grid
elphon_wrap : 0.00s CPU 0.01s WALL ( 1 calls)
elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
INITIALIZATION:
@ -2556,16 +2554,16 @@
Electron-Phonon interpolation
ephwann : 1.39s CPU 1.55s WALL ( 1 calls)
ep-interp : 1.34s CPU 1.50s WALL ( 149 calls)
ephwann : 1.27s CPU 1.57s WALL ( 1 calls)
ep-interp : 1.22s CPU 1.50s WALL ( 149 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 149 calls)
HamW2B : 0.65s CPU 0.73s WALL ( 96714 calls)
ephW2Bp : 0.12s CPU 0.14s WALL ( 894 calls)
HamW2B : 0.54s CPU 0.65s WALL ( 96714 calls)
ephW2Bp : 0.19s CPU 0.26s WALL ( 894 calls)
Total program execution
EPW : 1.40s CPU 1.56s WALL
EPW : 1.27s CPU 1.58s WALL
Please consider citing:

348
test-suite/epw_base/benchmark.out.git.inp=epw8.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 22Apr2020 at 17:51:20
Program EPW v.5.2.0 starts on 9Jul2020 at 18:49:31
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -99,8 +99,6 @@
-------------------------------------------------------------------
Using kmap and kgmap from disk
Do not need to read .epb files; read .fmt files
Use zone-centred Wigner-Seitz cells
@ -116,8 +114,8 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 140Mb
VmPeak = 2707Mb
Memory usage: VmHWM = 54Mb
VmPeak = 385Mb
===================================================================
Using uniform q-mesh: 6 6 6
@ -152,17 +150,17 @@
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
-------------------------------------------------------------------
E( 2 )= 0.5751 eV Re[Sigma]= 61.185325 meV Im[Sigma]= 33.461961 meV Z= 1.001401 lam= -0.001399
E( 3 )= 0.5751 eV Re[Sigma]= 61.185325 meV Im[Sigma]= 33.461961 meV Z= 1.001401 lam= -0.001399
E( 4 )= 0.5751 eV Re[Sigma]= 61.185325 meV Im[Sigma]= 33.461961 meV Z= 1.001401 lam= -0.001399
E( 2 )= 0.5751 eV Re[Sigma]= 61.184487 meV Im[Sigma]= 33.461820 meV Z= 1.001402 lam= -0.001400
E( 3 )= 0.5751 eV Re[Sigma]= 61.184487 meV Im[Sigma]= 33.461820 meV Z= 1.001402 lam= -0.001400
E( 4 )= 0.5751 eV Re[Sigma]= 61.184487 meV Im[Sigma]= 33.461820 meV Z= 1.001402 lam= -0.001400
-------------------------------------------------------------------
ik = 2 coord.: 0.0000000 0.0000000 0.1666667
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181517 meV Im[Sigma]= 40.922122 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.809667 meV Im[Sigma]= 118.814570 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809667 meV Im[Sigma]= 118.814570 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181275 meV Im[Sigma]= 40.922052 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.808889 meV Im[Sigma]= 118.814076 meV Z= 1.123708 lam= -0.110089
E( 4 )= -0.1922 eV Re[Sigma]= 74.808889 meV Im[Sigma]= 118.814076 meV Z= 1.123708 lam= -0.110089
-------------------------------------------------------------------
@ -192,25 +190,25 @@
ik = 6 coord.: 0.0000000 0.0000000 0.8333333
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181585 meV Im[Sigma]= 40.922185 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.809612 meV Im[Sigma]= 118.814546 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809612 meV Im[Sigma]= 118.814546 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181362 meV Im[Sigma]= 40.922105 meV Z= 1.012446 lam= -0.012293
E( 3 )= -0.1922 eV Re[Sigma]= 74.808855 meV Im[Sigma]= 118.814073 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.808855 meV Im[Sigma]= 118.814073 meV Z= 1.123709 lam= -0.110090
-------------------------------------------------------------------
ik = 7 coord.: 0.0000000 0.1666667 0.0000000
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.318463 meV Im[Sigma]= 41.071198 meV Z= 1.013485 lam= -0.013306
E( 3 )= -0.1922 eV Re[Sigma]= 71.313027 meV Im[Sigma]= 114.983695 meV Z= 1.118482 lam= -0.105931
E( 4 )= -0.1922 eV Re[Sigma]= 71.313027 meV Im[Sigma]= 114.983695 meV Z= 1.118482 lam= -0.105931
E( 2 )= -2.3320 eV Re[Sigma]= -16.318320 meV Im[Sigma]= 41.071056 meV Z= 1.013485 lam= -0.013306
E( 3 )= -0.1922 eV Re[Sigma]= 71.313212 meV Im[Sigma]= 114.983392 meV Z= 1.118482 lam= -0.105931
E( 4 )= -0.1922 eV Re[Sigma]= 71.313212 meV Im[Sigma]= 114.983392 meV Z= 1.118482 lam= -0.105931
-------------------------------------------------------------------
ik = 8 coord.: 0.0000000 0.1666667 0.1666667
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.909139 meV Im[Sigma]= 119.372982 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409962 meV Im[Sigma]= 85.155473 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409962 meV Im[Sigma]= 85.155473 meV Z= 1.034881 lam= -0.033706
E( 2 )= -1.4688 eV Re[Sigma]= -18.908774 meV Im[Sigma]= 119.372792 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409990 meV Im[Sigma]= 85.155254 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409990 meV Im[Sigma]= 85.155254 meV Z= 1.034881 lam= -0.033706
-------------------------------------------------------------------
@ -240,9 +238,9 @@
ik = 12 coord.: 0.0000000 0.1666667 0.8333333
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266548 meV Im[Sigma]= 37.800042 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350782 meV Im[Sigma]= 43.944030 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584260 meV Im[Sigma]= 93.009531 meV Z= 1.037672 lam= -0.036304
E( 2 )= -5.1086 eV Re[Sigma]= -7.266474 meV Im[Sigma]= 37.799892 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350679 meV Im[Sigma]= 43.943911 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584606 meV Im[Sigma]= 93.009187 meV Z= 1.037672 lam= -0.036304
-------------------------------------------------------------------
@ -392,17 +390,17 @@
ik = 31 coord.: 0.0000000 0.8333333 0.0000000
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.318577 meV Im[Sigma]= 41.071144 meV Z= 1.013485 lam= -0.013306
E( 3 )= -0.1922 eV Re[Sigma]= 71.312980 meV Im[Sigma]= 114.983720 meV Z= 1.118482 lam= -0.105931
E( 4 )= -0.1922 eV Re[Sigma]= 71.312980 meV Im[Sigma]= 114.983720 meV Z= 1.118482 lam= -0.105931
E( 2 )= -2.3320 eV Re[Sigma]= -16.318438 meV Im[Sigma]= 41.071011 meV Z= 1.013485 lam= -0.013306
E( 3 )= -0.1922 eV Re[Sigma]= 71.313156 meV Im[Sigma]= 114.983361 meV Z= 1.118482 lam= -0.105931
E( 4 )= -0.1922 eV Re[Sigma]= 71.313156 meV Im[Sigma]= 114.983361 meV Z= 1.118482 lam= -0.105931
-------------------------------------------------------------------
ik = 32 coord.: 0.0000000 0.8333333 0.1666667
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266538 meV Im[Sigma]= 37.800065 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350744 meV Im[Sigma]= 43.944088 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584196 meV Im[Sigma]= 93.009462 meV Z= 1.037672 lam= -0.036304
E( 2 )= -5.1086 eV Re[Sigma]= -7.266467 meV Im[Sigma]= 37.799877 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350628 meV Im[Sigma]= 43.943967 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584551 meV Im[Sigma]= 93.009080 meV Z= 1.037672 lam= -0.036304
-------------------------------------------------------------------
@ -432,25 +430,25 @@
ik = 36 coord.: 0.0000000 0.8333333 0.8333333
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.909152 meV Im[Sigma]= 119.373043 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409942 meV Im[Sigma]= 85.155406 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409942 meV Im[Sigma]= 85.155406 meV Z= 1.034881 lam= -0.033706
E( 2 )= -1.4688 eV Re[Sigma]= -18.908751 meV Im[Sigma]= 119.372839 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409964 meV Im[Sigma]= 85.155198 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409964 meV Im[Sigma]= 85.155198 meV Z= 1.034881 lam= -0.033706
-------------------------------------------------------------------
ik = 37 coord.: 0.1666667 0.0000000 0.0000000
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181516 meV Im[Sigma]= 40.922125 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.809669 meV Im[Sigma]= 118.814559 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809669 meV Im[Sigma]= 118.814559 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181270 meV Im[Sigma]= 40.922052 meV Z= 1.012445 lam= -0.012293
E( 3 )= -0.1922 eV Re[Sigma]= 74.808899 meV Im[Sigma]= 118.814080 meV Z= 1.123708 lam= -0.110089
E( 4 )= -0.1922 eV Re[Sigma]= 74.808899 meV Im[Sigma]= 118.814080 meV Z= 1.123708 lam= -0.110089
-------------------------------------------------------------------
ik = 38 coord.: 0.1666667 0.0000000 0.1666667
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.909151 meV Im[Sigma]= 119.373051 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409942 meV Im[Sigma]= 85.155405 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409942 meV Im[Sigma]= 85.155405 meV Z= 1.034881 lam= -0.033706
E( 2 )= -1.4688 eV Re[Sigma]= -18.908743 meV Im[Sigma]= 119.372823 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409966 meV Im[Sigma]= 85.155199 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409966 meV Im[Sigma]= 85.155199 meV Z= 1.034881 lam= -0.033706
-------------------------------------------------------------------
@ -480,33 +478,33 @@
ik = 42 coord.: 0.1666667 0.0000000 0.8333333
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920511 meV Im[Sigma]= 38.568319 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1587 eV Re[Sigma]= -14.239716 meV Im[Sigma]= 43.800178 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261318 meV Im[Sigma]= 94.167856 meV Z= 1.038995 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920485 meV Im[Sigma]= 38.568166 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1587 eV Re[Sigma]= -14.239674 meV Im[Sigma]= 43.800046 meV Z= 1.033624 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261280 meV Im[Sigma]= 94.167593 meV Z= 1.038995 lam= -0.037532
-------------------------------------------------------------------
ik = 43 coord.: 0.1666667 0.1666667 0.0000000
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.909145 meV Im[Sigma]= 119.372972 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409962 meV Im[Sigma]= 85.155465 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409962 meV Im[Sigma]= 85.155465 meV Z= 1.034881 lam= -0.033706
E( 2 )= -1.4688 eV Re[Sigma]= -18.908776 meV Im[Sigma]= 119.372793 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409989 meV Im[Sigma]= 85.155244 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409989 meV Im[Sigma]= 85.155244 meV Z= 1.034881 lam= -0.033706
-------------------------------------------------------------------
ik = 44 coord.: 0.1666667 0.1666667 0.1666667
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181591 meV Im[Sigma]= 40.922205 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.809602 meV Im[Sigma]= 118.814525 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809602 meV Im[Sigma]= 118.814525 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181362 meV Im[Sigma]= 40.922109 meV Z= 1.012446 lam= -0.012293
E( 3 )= -0.1922 eV Re[Sigma]= 74.808847 meV Im[Sigma]= 118.814050 meV Z= 1.123708 lam= -0.110089
E( 4 )= -0.1922 eV Re[Sigma]= 74.808847 meV Im[Sigma]= 118.814050 meV Z= 1.123708 lam= -0.110089
-------------------------------------------------------------------
ik = 45 coord.: 0.1666667 0.1666667 0.3333333
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920513 meV Im[Sigma]= 38.568328 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1587 eV Re[Sigma]= -14.239714 meV Im[Sigma]= 43.800166 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261320 meV Im[Sigma]= 94.167856 meV Z= 1.038995 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920487 meV Im[Sigma]= 38.568174 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1587 eV Re[Sigma]= -14.239672 meV Im[Sigma]= 43.800036 meV Z= 1.033624 lam= -0.032530
E( 4 )= -0.6906 eV Re[Sigma]= 15.261278 meV Im[Sigma]= 94.167578 meV Z= 1.038995 lam= -0.037532
-------------------------------------------------------------------
@ -544,9 +542,9 @@
ik = 50 coord.: 0.1666667 0.3333333 0.1666667
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266553 meV Im[Sigma]= 37.800056 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350775 meV Im[Sigma]= 43.944012 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584258 meV Im[Sigma]= 93.009534 meV Z= 1.037672 lam= -0.036304
E( 2 )= -5.1086 eV Re[Sigma]= -7.266478 meV Im[Sigma]= 37.799908 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350674 meV Im[Sigma]= 43.943896 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584603 meV Im[Sigma]= 93.009173 meV Z= 1.037672 lam= -0.036304
-------------------------------------------------------------------
@ -680,9 +678,9 @@
ik = 67 coord.: 0.1666667 0.8333333 0.0000000
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266541 meV Im[Sigma]= 37.800077 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350736 meV Im[Sigma]= 43.944061 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584196 meV Im[Sigma]= 93.009472 meV Z= 1.037672 lam= -0.036304
E( 2 )= -5.1086 eV Re[Sigma]= -7.266470 meV Im[Sigma]= 37.799886 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350624 meV Im[Sigma]= 43.943954 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584551 meV Im[Sigma]= 93.009093 meV Z= 1.037672 lam= -0.036304
-------------------------------------------------------------------
@ -784,9 +782,9 @@
ik = 80 coord.: 0.3333333 0.1666667 0.1666667
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920514 meV Im[Sigma]= 38.568326 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1587 eV Re[Sigma]= -14.239713 meV Im[Sigma]= 43.800162 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261318 meV Im[Sigma]= 94.167854 meV Z= 1.038995 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920481 meV Im[Sigma]= 38.568158 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1587 eV Re[Sigma]= -14.239675 meV Im[Sigma]= 43.800042 meV Z= 1.033624 lam= -0.032530
E( 4 )= -0.6906 eV Re[Sigma]= 15.261279 meV Im[Sigma]= 94.167592 meV Z= 1.038995 lam= -0.037532
-------------------------------------------------------------------
@ -1584,25 +1582,25 @@
ik = 180 coord.: 0.6666667 0.8333333 0.8333333
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920510 meV Im[Sigma]= 38.568318 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1587 eV Re[Sigma]= -14.239716 meV Im[Sigma]= 43.800174 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261317 meV Im[Sigma]= 94.167846 meV Z= 1.038995 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920483 meV Im[Sigma]= 38.568161 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1587 eV Re[Sigma]= -14.239674 meV Im[Sigma]= 43.800041 meV Z= 1.033624 lam= -0.032530
E( 4 )= -0.6906 eV Re[Sigma]= 15.261279 meV Im[Sigma]= 94.167594 meV Z= 1.038995 lam= -0.037532
-------------------------------------------------------------------
ik = 181 coord.: 0.8333333 0.0000000 0.0000000
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181585 meV Im[Sigma]= 40.922178 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.809613 meV Im[Sigma]= 118.814557 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809613 meV Im[Sigma]= 118.814557 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181359 meV Im[Sigma]= 40.922101 meV Z= 1.012446 lam= -0.012293
E( 3 )= -0.1922 eV Re[Sigma]= 74.808850 meV Im[Sigma]= 118.814064 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.808850 meV Im[Sigma]= 118.814064 meV Z= 1.123709 lam= -0.110090
-------------------------------------------------------------------
ik = 182 coord.: 0.8333333 0.0000000 0.1666667
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920507 meV Im[Sigma]= 38.568307 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1587 eV Re[Sigma]= -14.239719 meV Im[Sigma]= 43.800190 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261319 meV Im[Sigma]= 94.167864 meV Z= 1.038995 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920479 meV Im[Sigma]= 38.568152 meV Z= 1.045348 lam= -0.043380
E( 3 )= -3.1587 eV Re[Sigma]= -14.239677 meV Im[Sigma]= 43.800058 meV Z= 1.033624 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261278 meV Im[Sigma]= 94.167571 meV Z= 1.038995 lam= -0.037532
-------------------------------------------------------------------
@ -1632,17 +1630,17 @@
ik = 186 coord.: 0.8333333 0.0000000 0.8333333
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.909131 meV Im[Sigma]= 119.372976 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409961 meV Im[Sigma]= 85.155474 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409961 meV Im[Sigma]= 85.155474 meV Z= 1.034881 lam= -0.033706
E( 2 )= -1.4688 eV Re[Sigma]= -18.908762 meV Im[Sigma]= 119.372795 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409990 meV Im[Sigma]= 85.155263 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409990 meV Im[Sigma]= 85.155263 meV Z= 1.034881 lam= -0.033706
-------------------------------------------------------------------
ik = 187 coord.: 0.8333333 0.1666667 0.0000000
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266548 meV Im[Sigma]= 37.800041 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350782 meV Im[Sigma]= 43.944034 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584259 meV Im[Sigma]= 93.009536 meV Z= 1.037672 lam= -0.036304
E( 2 )= -5.1086 eV Re[Sigma]= -7.266475 meV Im[Sigma]= 37.799897 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350676 meV Im[Sigma]= 43.943902 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584603 meV Im[Sigma]= 93.009196 meV Z= 1.037672 lam= -0.036304
-------------------------------------------------------------------
@ -1824,17 +1822,17 @@
ik = 210 coord.: 0.8333333 0.6666667 0.8333333
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266541 meV Im[Sigma]= 37.800076 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350739 meV Im[Sigma]= 43.944074 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584194 meV Im[Sigma]= 93.009449 meV Z= 1.037672 lam= -0.036304
E( 2 )= -5.1086 eV Re[Sigma]= -7.266469 meV Im[Sigma]= 37.799884 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1587 eV Re[Sigma]= -14.350625 meV Im[Sigma]= 43.943961 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584551 meV Im[Sigma]= 93.009088 meV Z= 1.037672 lam= -0.036304
-------------------------------------------------------------------
ik = 211 coord.: 0.8333333 0.8333333 0.0000000
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.909129 meV Im[Sigma]= 119.373028 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409938 meV Im[Sigma]= 85.155429 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409938 meV Im[Sigma]= 85.155429 meV Z= 1.034881 lam= -0.033706
E( 2 )= -1.4688 eV Re[Sigma]= -18.908739 meV Im[Sigma]= 119.372831 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409963 meV Im[Sigma]= 85.155205 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409963 meV Im[Sigma]= 85.155205 meV Z= 1.034881 lam= -0.033706
-------------------------------------------------------------------
@ -1864,31 +1862,31 @@
ik = 215 coord.: 0.8333333 0.8333333 0.6666667
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920513 meV Im[Sigma]= 38.568322 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1587 eV Re[Sigma]= -14.239713 meV Im[Sigma]= 43.800162 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261319 meV Im[Sigma]= 94.167854 meV Z= 1.038995 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920482 meV Im[Sigma]= 38.568156 meV Z= 1.045348 lam= -0.043380
E( 3 )= -3.1587 eV Re[Sigma]= -14.239677 meV Im[Sigma]= 43.800048 meV Z= 1.033624 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261281 meV Im[Sigma]= 94.167595 meV Z= 1.038995 lam= -0.037532
-------------------------------------------------------------------
ik = 216 coord.: 0.8333333 0.8333333 0.8333333
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181523 meV Im[Sigma]= 40.922141 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.809651 meV Im[Sigma]= 118.814541 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809651 meV Im[Sigma]= 118.814541 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181272 meV Im[Sigma]= 40.922050 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.808898 meV Im[Sigma]= 118.814085 meV Z= 1.123708 lam= -0.110089
E( 4 )= -0.1922 eV Re[Sigma]= 74.808898 meV Im[Sigma]= 118.814085 meV Z= 1.123708 lam= -0.110089
-------------------------------------------------------------------
1 2 0.5751 61.1853 33.4620 1.0014 -0.0014
2 2 -2.3320 -16.1815 40.9221 1.0124 -0.0123
1 2 0.5751 61.1845 33.4618 1.0014 -0.0014
2 2 -2.3320 -16.1813 40.9221 1.0124 -0.0123
3 2 -8.9585 0.0000 0.0000 1.0000 0.0000
4 2 -13.8072 0.0000 0.0000 1.0000 0.0000
5 2 -8.9585 0.0000 0.0000 1.0000 0.0000
6 2 -2.3320 -16.1816 40.9222 1.0124 -0.0123
7 2 -2.3320 -16.3185 41.0712 1.0135 -0.0133
8 2 -1.4688 -18.9091 119.3730 1.1743 -0.1484
6 2 -2.3320 -16.1814 40.9221 1.0124 -0.0123
7 2 -2.3320 -16.3183 41.0711 1.0135 -0.0133
8 2 -1.4688 -18.9088 119.3728 1.1743 -0.1484
9 2 -6.6458 0.0000 0.0000 1.0000 0.0000
10 2 -12.1777 0.0000 0.0000 1.0000 0.0000
11 2 -10.4911 0.0000 0.0000 1.0000 0.0000
12 2 -5.1086 -7.2665 37.8000 1.0441 -0.0422
12 2 -5.1086 -7.2665 37.7999 1.0441 -0.0422
13 2 -8.9585 0.0000 0.0000 1.0000 0.0000
14 2 -6.6458 0.0000 0.0000 1.0000 0.0000
15 2 -6.4985 0.0000 0.0000 1.0000 0.0000
@ -1907,26 +1905,26 @@
28 2 -10.0058 0.0000 0.0000 1.0000 0.0000
29 2 -6.4985 0.0000 0.0000 1.0000 0.0000
30 2 -6.6458 0.0000 0.0000 1.0000 0.0000
31 2 -2.3320 -16.3186 41.0711 1.0135 -0.0133
32 2 -5.1086 -7.2665 37.8001 1.0441 -0.0422
31 2 -2.3320 -16.3184 41.0710 1.0135 -0.0133
32 2 -5.1086 -7.2665 37.7999 1.0441 -0.0422
33 2 -10.4911 0.0000 0.0000 1.0000 0.0000
34 2 -12.1777 0.0000 0.0000 1.0000 0.0000
35 2 -6.6458 0.0000 0.0000 1.0000 0.0000
36 2 -1.4688 -18.9092 119.3730 1.1743 -0.1484
37 2 -2.3320 -16.1815 40.9221 1.0124 -0.0123
38 2 -1.4688 -18.9092 119.3731 1.1743 -0.1484
36 2 -1.4688 -18.9088 119.3728 1.1743 -0.1484
37 2 -2.3320 -16.1813 40.9221 1.0124 -0.0123
38 2 -1.4688 -18.9087 119.3728 1.1743 -0.1484
39 2 -6.6458 0.0000 0.0000 1.0000 0.0000
40 2 -12.1777 0.0000 0.0000 1.0000 0.0000
41 2 -10.4911 0.0000 0.0000 1.0000 0.0000
42 2 -5.1086 -6.9205 38.5683 1.0453 -0.0434
43 2 -1.4688 -18.9091 119.3730 1.1743 -0.1484
44 2 -2.3320 -16.1816 40.9222 1.0124 -0.0123
45 2 -5.1086 -6.9205 38.5683 1.0453 -0.0434
42 2 -5.1086 -6.9205 38.5682 1.0453 -0.0434
43 2 -1.4688 -18.9088 119.3728 1.1743 -0.1484
44 2 -2.3320 -16.1814 40.9221 1.0124 -0.0123
45 2 -5.1086 -6.9205 38.5682 1.0453 -0.0434
46 2 -10.4911 0.0000 0.0000 1.0000 0.0000
47 2 -12.1777 0.0000 0.0000 1.0000 0.0000
48 2 -6.6458 0.0000 0.0000 1.0000 0.0000
49 2 -6.6458 0.0000 0.0000 1.0000 0.0000
50 2 -5.1086 -7.2666 37.8001 1.0441 -0.0422
50 2 -5.1086 -7.2665 37.7999 1.0441 -0.0422
51 2 -6.6458 0.0000 0.0000 1.0000 0.0000
52 2 -8.6883 0.0000 0.0000 1.0000 0.0000
53 2 -11.6547 0.0000 0.0000 1.0000 0.0000
@ -1943,7 +1941,7 @@
64 2 -11.5030 0.0000 0.0000 1.0000 0.0000
65 2 -10.0058 0.0000 0.0000 1.0000 0.0000
66 2 -8.6883 0.0000 0.0000 1.0000 0.0000
67 2 -5.1086 -7.2665 37.8001 1.0441 -0.0422
67 2 -5.1086 -7.2665 37.7999 1.0441 -0.0422
68 2 -6.6458 0.0000 0.0000 1.0000 0.0000
69 2 -8.6883 0.0000 0.0000 1.0000 0.0000
70 2 -11.6547 0.0000 0.0000 1.0000 0.0000
@ -1956,7 +1954,7 @@
77 2 -10.4027 0.0000 0.0000 1.0000 0.0000
78 2 -10.4911 0.0000 0.0000 1.0000 0.0000
79 2 -6.6458 0.0000 0.0000 1.0000 0.0000
80 2 -5.1086 -6.9205 38.5683 1.0453 -0.0434
80 2 -5.1086 -6.9205 38.5682 1.0453 -0.0434
81 2 -6.6458 0.0000 0.0000 1.0000 0.0000
82 2 -8.6883 0.0000 0.0000 1.0000 0.0000
83 2 -11.6547 0.0000 0.0000 1.0000 0.0000
@ -2056,14 +2054,14 @@
177 2 -11.6547 0.0000 0.0000 1.0000 0.0000
178 2 -8.6883 0.0000 0.0000 1.0000 0.0000
179 2 -6.6458 0.0000 0.0000 1.0000 0.0000
180 2 -5.1086 -6.9205 38.5683 1.0453 -0.0434
181 2 -2.3320 -16.1816 40.9222 1.0124 -0.0123
182 2 -5.1086 -6.9205 38.5683 1.0453 -0.0434
180 2 -5.1086 -6.9205 38.5682 1.0453 -0.0434
181 2 -2.3320 -16.1814 40.9221 1.0124 -0.0123
182 2 -5.1086 -6.9205 38.5682 1.0453 -0.0434
183 2 -10.4911 0.0000 0.0000 1.0000 0.0000
184 2 -12.1777 0.0000 0.0000 1.0000 0.0000
185 2 -6.6458 0.0000 0.0000 1.0000 0.0000
186 2 -1.4688 -18.9091 119.3730 1.1743 -0.1484
187 2 -5.1086 -7.2665 37.8000 1.0441 -0.0422
186 2 -1.4688 -18.9088 119.3728 1.1743 -0.1484
187 2 -5.1086 -7.2665 37.7999 1.0441 -0.0422
188 2 -6.6458 0.0000 0.0000 1.0000 0.0000
189 2 -8.6883 0.0000 0.0000 1.0000 0.0000
190 2 -11.6547 0.0000 0.0000 1.0000 0.0000
@ -2086,26 +2084,26 @@
207 2 -11.6547 0.0000 0.0000 1.0000 0.0000
208 2 -8.6883 0.0000 0.0000 1.0000 0.0000
209 2 -6.6458 0.0000 0.0000 1.0000 0.0000
210 2 -5.1086 -7.2665 37.8001 1.0441 -0.0422
211 2 -1.4688 -18.9091 119.3730 1.1743 -0.1484
210 2 -5.1086 -7.2665 37.7999 1.0441 -0.0422
211 2 -1.4688 -18.9087 119.3728 1.1743 -0.1484
212 2 -6.6458 0.0000 0.0000 1.0000 0.0000
213 2 -12.1777 0.0000 0.0000 1.0000 0.0000
214 2 -10.4911 0.0000 0.0000 1.0000 0.0000
215 2 -5.1086 -6.9205 38.5683 1.0453 -0.0434
216 2 -2.3320 -16.1815 40.9221 1.0124 -0.0123
215 2 -5.1086 -6.9205 38.5682 1.0453 -0.0434
216 2 -2.3320 -16.1813 40.9220 1.0124 -0.0123
1 3 0.5751 61.1853 33.4620 1.0014 -0.0014
2 3 -0.1922 74.8097 118.8146 1.1237 -0.1101
1 3 0.5751 61.1845 33.4618 1.0014 -0.0014
2 3 -0.1922 74.8089 118.8141 1.1237 -0.1101
3 3 -1.8301 0.0000 0.0000 1.0000 0.0000
4 3 -2.7008 0.0000 0.0000 1.0000 0.0000
5 3 -1.8301 0.0000 0.0000 1.0000 0.0000
6 3 -0.1922 74.8096 118.8145 1.1237 -0.1101
7 3 -0.1922 71.3130 114.9837 1.1185 -0.1059
8 3 -1.2984 2.4100 85.1555 1.0349 -0.0337
6 3 -0.1922 74.8089 118.8141 1.1237 -0.1101
7 3 -0.1922 71.3132 114.9834 1.1185 -0.1059
8 3 -1.2984 2.4100 85.1553 1.0349 -0.0337
9 3 -3.0304 0.0000 0.0000 1.0000 0.0000
10 3 -4.2773 0.0000 0.0000 1.0000 0.0000
11 3 -4.9866 0.0000 0.0000 1.0000 0.0000
12 3 -3.1587 -14.3508 43.9440 1.0340 -0.0329
12 3 -3.1587 -14.3507 43.9439 1.0340 -0.0329
13 3 -1.8301 0.0000 0.0000 1.0000 0.0000
14 3 -3.0304 0.0000 0.0000 1.0000 0.0000
15 3 -4.9505 0.0000 0.0000 1.0000 0.0000
@ -2124,26 +2122,26 @@
28 3 -7.0349 0.0000 0.0000 1.0000 0.0000
29 3 -4.9505 0.0000 0.0000 1.0000 0.0000
30 3 -3.0304 0.0000 0.0000 1.0000 0.0000
31 3 -0.1922 71.3130 114.9837 1.1185 -0.1059
32 3 -3.1587 -14.3507 43.9441 1.0340 -0.0329
31 3 -0.1922 71.3132 114.9834 1.1185 -0.1059
32 3 -3.1587 -14.3506 43.9440 1.0340 -0.0329
33 3 -4.9866 0.0000 0.0000 1.0000 0.0000
34 3 -4.2773 0.0000 0.0000 1.0000 0.0000
35 3 -3.0304 0.0000 0.0000 1.0000 0.0000
36 3 -1.2984 2.4099 85.1554 1.0349 -0.0337
37 3 -0.1922 74.8097 118.8146 1.1237 -0.1101
38 3 -1.2984 2.4099 85.1554 1.0349 -0.0337
36 3 -1.2984 2.4100 85.1552 1.0349 -0.0337
37 3 -0.1922 74.8089 118.8141 1.1237 -0.1101
38 3 -1.2984 2.4100 85.1552 1.0349 -0.0337
39 3 -3.0304 0.0000 0.0000 1.0000 0.0000
40 3 -4.2773 0.0000 0.0000 1.0000 0.0000
41 3 -4.9866 0.0000 0.0000 1.0000 0.0000
42 3 -3.1587 -14.2397 43.8002 1.0336 -0.0325
43 3 -1.2984 2.4100 85.1555 1.0349 -0.0337
44 3 -0.1922 74.8096 118.8145 1.1237 -0.1101
45 3 -3.1587 -14.2397 43.8002 1.0336 -0.0325
42 3 -3.1587 -14.2397 43.8000 1.0336 -0.0325
43 3 -1.2984 2.4100 85.1552 1.0349 -0.0337
44 3 -0.1922 74.8088 118.8140 1.1237 -0.1101
45 3 -3.1587 -14.2397 43.8000 1.0336 -0.0325
46 3 -4.9866 0.0000 0.0000 1.0000 0.0000
47 3 -4.2773 0.0000 0.0000 1.0000 0.0000
48 3 -3.0304 0.0000 0.0000 1.0000 0.0000
49 3 -3.0304 0.0000 0.0000 1.0000 0.0000
50 3 -3.1587 -14.3508 43.9440 1.0340 -0.0329
50 3 -3.1587 -14.3507 43.9439 1.0340 -0.0329
51 3 -3.0304 0.0000 0.0000 1.0000 0.0000
52 3 -6.6454 0.0000 0.0000 1.0000 0.0000
53 3 -7.4860 0.0000 0.0000 1.0000 0.0000
@ -2160,7 +2158,7 @@
64 3 -8.1512 0.0000 0.0000 1.0000 0.0000
65 3 -7.0349 0.0000 0.0000 1.0000 0.0000
66 3 -6.6454 0.0000 0.0000 1.0000 0.0000
67 3 -3.1587 -14.3507 43.9441 1.0340 -0.0329
67 3 -3.1587 -14.3506 43.9440 1.0340 -0.0329
68 3 -3.0304 0.0000 0.0000 1.0000 0.0000
69 3 -6.6454 0.0000 0.0000 1.0000 0.0000
70 3 -7.4860 0.0000 0.0000 1.0000 0.0000
@ -2173,7 +2171,7 @@
77 3 -9.1973 0.0000 0.0000 1.0000 0.0000
78 3 -4.9866 0.0000 0.0000 1.0000 0.0000
79 3 -3.0304 0.0000 0.0000 1.0000 0.0000
80 3 -3.1587 -14.2397 43.8002 1.0336 -0.0325
80 3 -3.1587 -14.2397 43.8000 1.0336 -0.0325
81 3 -3.0304 0.0000 0.0000 1.0000 0.0000
82 3 -6.6454 0.0000 0.0000 1.0000 0.0000
83 3 -7.4860 0.0000 0.0000 1.0000 0.0000
@ -2273,14 +2271,14 @@
177 3 -7.4860 0.0000 0.0000 1.0000 0.0000
178 3 -6.6454 0.0000 0.0000 1.0000 0.0000
179 3 -3.0304 0.0000 0.0000 1.0000 0.0000
180 3 -3.1587 -14.2397 43.8002 1.0336 -0.0325
181 3 -0.1922 74.8096 118.8146 1.1237 -0.1101
182 3 -3.1587 -14.2397 43.8002 1.0336 -0.0325
180 3 -3.1587 -14.2397 43.8000 1.0336 -0.0325
181 3 -0.1922 74.8088 118.8141 1.1237 -0.1101
182 3 -3.1587 -14.2397 43.8001 1.0336 -0.0325
183 3 -4.9866 0.0000 0.0000 1.0000 0.0000
184 3 -4.2773 0.0000 0.0000 1.0000 0.0000
185 3 -3.0304 0.0000 0.0000 1.0000 0.0000
186 3 -1.2984 2.4100 85.1555 1.0349 -0.0337
187 3 -3.1587 -14.3508 43.9440 1.0340 -0.0329
186 3 -1.2984 2.4100 85.1553 1.0349 -0.0337
187 3 -3.1587 -14.3507 43.9439 1.0340 -0.0329
188 3 -3.0304 0.0000 0.0000 1.0000 0.0000
189 3 -6.6454 0.0000 0.0000 1.0000 0.0000
190 3 -7.4860 0.0000 0.0000 1.0000 0.0000
@ -2303,26 +2301,26 @@
207 3 -7.4860 0.0000 0.0000 1.0000 0.0000
208 3 -6.6454 0.0000 0.0000 1.0000 0.0000
209 3 -3.0304 0.0000 0.0000 1.0000 0.0000
210 3 -3.1587 -14.3507 43.9441 1.0340 -0.0329
211 3 -1.2984 2.4099 85.1554 1.0349 -0.0337
210 3 -3.1587 -14.3506 43.9440 1.0340 -0.0329
211 3 -1.2984 2.4100 85.1552 1.0349 -0.0337
212 3 -3.0304 0.0000 0.0000 1.0000 0.0000
213 3 -4.2773 0.0000 0.0000 1.0000 0.0000
214 3 -4.9866 0.0000 0.0000 1.0000 0.0000
215 3 -3.1587 -14.2397 43.8002 1.0336 -0.0325
216 3 -0.1922 74.8097 118.8145 1.1237 -0.1101
215 3 -3.1587 -14.2397 43.8000 1.0336 -0.0325
216 3 -0.1922 74.8089 118.8141 1.1237 -0.1101
1 4 0.5751 61.1853 33.4620 1.0014 -0.0014
2 4 -0.1922 74.8097 118.8146 1.1237 -0.1101
1 4 0.5751 61.1845 33.4618 1.0014 -0.0014
2 4 -0.1922 74.8089 118.8141 1.1237 -0.1101
3 4 -1.8301 0.0000 0.0000 1.0000 0.0000
4 4 -2.7008 0.0000 0.0000 1.0000 0.0000
5 4 -1.8301 0.0000 0.0000 1.0000 0.0000
6 4 -0.1922 74.8096 118.8145 1.1237 -0.1101
7 4 -0.1922 71.3130 114.9837 1.1185 -0.1059
8 4 -1.2984 2.4100 85.1555 1.0349 -0.0337
6 4 -0.1922 74.8089 118.8141 1.1237 -0.1101
7 4 -0.1922 71.3132 114.9834 1.1185 -0.1059
8 4 -1.2984 2.4100 85.1553 1.0349 -0.0337
9 4 -2.3422 0.0000 0.0000 1.0000 0.0000
10 4 -3.6323 0.0000 0.0000 1.0000 0.0000
11 4 -2.3987 0.0000 0.0000 1.0000 0.0000
12 4 -0.6906 14.5843 93.0095 1.0377 -0.0363
12 4 -0.6906 14.5846 93.0092 1.0377 -0.0363
13 4 -1.8301 0.0000 0.0000 1.0000 0.0000
14 4 -2.3422 0.0000 0.0000 1.0000 0.0000
15 4 -4.9505 0.0000 0.0000 1.0000 0.0000
@ -2341,26 +2339,26 @@
28 4 -5.6464 0.0000 0.0000 1.0000 0.0000
29 4 -4.9505 0.0000 0.0000 1.0000 0.0000
30 4 -2.3422 0.0000 0.0000 1.0000 0.0000
31 4 -0.1922 71.3130 114.9837 1.1185 -0.1059
32 4 -0.6906 14.5842 93.0095 1.0377 -0.0363
31 4 -0.1922 71.3132 114.9834 1.1185 -0.1059
32 4 -0.6906 14.5846 93.0091 1.0377 -0.0363
33 4 -2.3987 0.0000 0.0000 1.0000 0.0000
34 4 -3.6323 0.0000 0.0000 1.0000 0.0000
35 4 -2.3422 0.0000 0.0000 1.0000 0.0000
36 4 -1.2984 2.4099 85.1554 1.0349 -0.0337
37 4 -0.1922 74.8097 118.8146 1.1237 -0.1101
38 4 -1.2984 2.4099 85.1554 1.0349 -0.0337
36 4 -1.2984 2.4100 85.1552 1.0349 -0.0337
37 4 -0.1922 74.8089 118.8141 1.1237 -0.1101
38 4 -1.2984 2.4100 85.1552 1.0349 -0.0337
39 4 -2.3422 0.0000 0.0000 1.0000 0.0000
40 4 -3.6323 0.0000 0.0000 1.0000 0.0000
41 4 -2.3987 0.0000 0.0000 1.0000 0.0000
42 4 -0.6906 15.2613 94.1679 1.0390 -0.0375
43 4 -1.2984 2.4100 85.1555 1.0349 -0.0337
44 4 -0.1922 74.8096 118.8145 1.1237 -0.1101
45 4 -0.6906 15.2613 94.1679 1.0390 -0.0375
42 4 -0.6906 15.2613 94.1676 1.0390 -0.0375
43 4 -1.2984 2.4100 85.1552 1.0349 -0.0337
44 4 -0.1922 74.8088 118.8140 1.1237 -0.1101
45 4 -0.6906 15.2613 94.1676 1.0390 -0.0375
46 4 -2.3987 0.0000 0.0000 1.0000 0.0000
47 4 -3.6323 0.0000 0.0000 1.0000 0.0000
48 4 -2.3422 0.0000 0.0000 1.0000 0.0000
49 4 -2.3422 0.0000 0.0000 1.0000 0.0000
50 4 -0.6906 14.5843 93.0095 1.0377 -0.0363
50 4 -0.6906 14.5846 93.0092 1.0377 -0.0363
51 4 -2.3422 0.0000 0.0000 1.0000 0.0000
52 4 -3.6958 0.0000 0.0000 1.0000 0.0000
53 4 -4.9959 0.0000 0.0000 1.0000 0.0000
@ -2377,7 +2375,7 @@
64 4 -6.7958 0.0000 0.0000 1.0000 0.0000
65 4 -5.6464 0.0000 0.0000 1.0000 0.0000
66 4 -3.6958 0.0000 0.0000 1.0000 0.0000
67 4 -0.6906 14.5842 93.0095 1.0377 -0.0363
67 4 -0.6906 14.5846 93.0091 1.0377 -0.0363
68 4 -2.3422 0.0000 0.0000 1.0000 0.0000
69 4 -3.6958 0.0000 0.0000 1.0000 0.0000
70 4 -4.9959 0.0000 0.0000 1.0000 0.0000
@ -2390,7 +2388,7 @@
77 4 -4.2949 0.0000 0.0000 1.0000 0.0000
78 4 -2.3987 0.0000 0.0000 1.0000 0.0000
79 4 -2.3422 0.0000 0.0000 1.0000 0.0000
80 4 -0.6906 15.2613 94.1679 1.0390 -0.0375
80 4 -0.6906 15.2613 94.1676 1.0390 -0.0375
81 4 -2.3422 0.0000 0.0000 1.0000 0.0000
82 4 -3.6958 0.0000 0.0000 1.0000 0.0000
83 4 -4.9959 0.0000 0.0000 1.0000 0.0000
@ -2490,14 +2488,14 @@
177 4 -4.9959 0.0000 0.0000 1.0000 0.0000
178 4 -3.6958 0.0000 0.0000 1.0000 0.0000
179 4 -2.3422 0.0000 0.0000 1.0000 0.0000
180 4 -0.6906 15.2613 94.1678 1.0390 -0.0375
181 4 -0.1922 74.8096 118.8146 1.1237 -0.1101
182 4 -0.6906 15.2613 94.1679 1.0390 -0.0375
180 4 -0.6906 15.2613 94.1676 1.0390 -0.0375
181 4 -0.1922 74.8088 118.8141 1.1237 -0.1101
182 4 -0.6906 15.2613 94.1676 1.0390 -0.0375
183 4 -2.3987 0.0000 0.0000 1.0000 0.0000
184 4 -3.6323 0.0000 0.0000 1.0000 0.0000
185 4 -2.3422 0.0000 0.0000 1.0000 0.0000
186 4 -1.2984 2.4100 85.1555 1.0349 -0.0337
187 4 -0.6906 14.5843 93.0095 1.0377 -0.0363
186 4 -1.2984 2.4100 85.1553 1.0349 -0.0337
187 4 -0.6906 14.5846 93.0092 1.0377 -0.0363
188 4 -2.3422 0.0000 0.0000 1.0000 0.0000
189 4 -3.6958 0.0000 0.0000 1.0000 0.0000
190 4 -4.9959 0.0000 0.0000 1.0000 0.0000
@ -2520,22 +2518,22 @@
207 4 -4.9959 0.0000 0.0000 1.0000 0.0000
208 4 -3.6958 0.0000 0.0000 1.0000 0.0000
209 4 -2.3422 0.0000 0.0000 1.0000 0.0000
210 4 -0.6906 14.5842 93.0094 1.0377 -0.0363
211 4 -1.2984 2.4099 85.1554 1.0349 -0.0337
210 4 -0.6906 14.5846 93.0091 1.0377 -0.0363
211 4 -1.2984 2.4100 85.1552 1.0349 -0.0337
212 4 -2.3422 0.0000 0.0000 1.0000 0.0000
213 4 -3.6323 0.0000 0.0000 1.0000 0.0000
214 4 -2.3987 0.0000 0.0000 1.0000 0.0000
215 4 -0.6906 15.2613 94.1679 1.0390 -0.0375
216 4 -0.1922 74.8097 118.8145 1.1237 -0.1101
215 4 -0.6906 15.2613 94.1676 1.0390 -0.0375
216 4 -0.1922 74.8089 118.8141 1.1237 -0.1101
===================================================================
Memory usage: VmHWM = 152Mb
VmPeak = 2752Mb
Memory usage: VmHWM = 62Mb
VmPeak = 426Mb
===================================================================
Unfolding on the coarse grid
elphon_wrap : 0.00s CPU 0.01s WALL ( 1 calls)
elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
INITIALIZATION:
@ -2543,16 +2541,16 @@
Electron-Phonon interpolation
ephwann : 0.49s CPU 0.56s WALL ( 1 calls)
ep-interp : 0.45s CPU 0.51s WALL ( 50 calls)
ephwann : 0.45s CPU 0.56s WALL ( 1 calls)
ep-interp : 0.41s CPU 0.49s WALL ( 50 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 50 calls)
HamW2B : 0.22s CPU 0.25s WALL ( 32562 calls)
ephW2Bp : 0.04s CPU 0.05s WALL ( 300 calls)
HamW2B : 0.18s CPU 0.22s WALL ( 32562 calls)
ephW2Bp : 0.06s CPU 0.07s WALL ( 300 calls)
Total program execution
EPW : 0.49s CPU 0.57s WALL
EPW : 0.46s CPU 0.57s WALL
Please consider citing:

9074
test-suite/epw_base/benchmark.out.git.inp=epw9.in.args=3
View File

File diff suppressed because it is too large Load Diff

3318
test-suite/epw_metal/benchmark.out.git.inp=epw1.in.args=3
View File

File diff suppressed because it is too large Load Diff

1312
test-suite/epw_metal/benchmark.out.git.inp=epw2.in.args=3
View File

File diff suppressed because it is too large Load Diff

250
test-suite/epw_metal/benchmark.out.git.inp=epw3.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 22Apr2020 at 17:51:55
Program EPW v.5.2.0 starts on 9Jul2020 at 18:50:14
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -43,6 +43,10 @@
K-points division: npool = 4
Fft bands division: nmany = 1
WARNING: The specified dis_win_min is ignored.
You should instead use bands_skipped = 'exclude_bands = ...'
to control the lower bound of band manifold.
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
Restart is done without reading PWSCF save file.
@ -99,8 +103,6 @@
-------------------------------------------------------------------
Using kmap and kgmap from disk
Do not need to read .epb files; read .fmt files
@ -128,8 +130,8 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 142Mb
VmPeak = 2710Mb
Memory usage: VmHWM = 52Mb
VmPeak = 385Mb
===================================================================
Using uniform q-mesh: 6 6 6
@ -138,13 +140,13 @@
Size of k point mesh for interpolation: 32
Max number of k points per pool: 8
Fermi energy coarse grid = 9.797924 eV
Fermi energy coarse grid = 9.797923 eV
Skipping the first 5 bands:
The Fermi level will be determined with 4.00000 electrons
Fermi energy is calculated from the fine k-mesh: Ef = 11.808156 eV
Fermi energy is calculated from the fine k-mesh: Ef = 11.808155 eV
Warning: check if difference with Fermi level fine grid makes sense
@ -172,29 +174,29 @@
No intermediate mobility will be shown.
Fermi Surface thickness = 1.000000 eV
This is computed with respect to the fine Fermi level 11.808156 eV
Only states between 10.808156 eV and 12.808156 eV will be included
This is computed with respect to the fine Fermi level 11.808155 eV
Only states between 10.808155 eV and 12.808155 eV will be included
Save matrix elements larger than threshold: 0.238149672306E-21
Progression iq (fine) = 50/ 208
Adaptative smearing = Min: 22.368379 meV
Max: 262.046467 meV
Adaptative smearing = Min: 22.368374 meV
Max: 262.046425 meV
Progression iq (fine) = 100/ 208
Adaptative smearing = Min: 21.756635 meV
Max: 261.609134 meV
Adaptative smearing = Min: 21.756629 meV
Max: 261.609093 meV
Progression iq (fine) = 150/ 208
Adaptative smearing = Min: 21.740406 meV
Max: 261.872913 meV
Adaptative smearing = Min: 21.740403 meV
Max: 261.872869 meV
Progression iq (fine) = 200/ 208
Adaptative smearing = Min: 122.043232 meV
Max: 369.699233 meV
Adaptative smearing = Min: 122.043214 meV
Max: 369.699184 meV
epmatkqread automatically changed to .TRUE. as all scattering have been computed.
===================================================================
Memory usage: VmHWM = 159Mb
VmPeak = 2823Mb
Memory usage: VmHWM = 57Mb
VmPeak = 486Mb
===================================================================
Number of elements per core 186
@ -209,12 +211,12 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 -0.68212E-12 0.331388E+07 -0.525176E-10 0.787763E-10
0.262588E-10 0.331388E+07 -0.262588E-10
0.105035E-09 -0.525176E-10 0.331388E+07
300.000 11.7600 0.00000E+00 -0.10588E-21 0.388517E+06 0.984704E-11 0.656469E-11
0.656469E-11 0.388517E+06 0.656469E-11
0.328235E-11 0.328235E-11 0.388517E+06
100.000 11.7933 0.78884E-04 -0.45475E-12 0.331387E+07 0.000000E+00 0.525176E-10
0.000000E+00 0.331387E+07 0.000000E+00
0.525176E-10 0.000000E+00 0.331387E+07
300.000 11.7600 0.00000E+00 -0.85265E-13 0.388516E+06 0.917077E-20 -0.656469E-11
0.000000E+00 0.388516E+06 0.000000E+00
-0.656469E-11 0.305692E-20 0.388516E+06
=============================================================================================
Start solving iterative Boltzmann Transport Equation
@ -227,12 +229,12 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.45475E-12 0.346747E+07 0.000000E+00 0.262588E-10
-0.262588E-10 0.346747E+07 0.262588E-10
0.525176E-10 0.000000E+00 0.346747E+07
300.000 11.7600 0.00000E+00 0.71056E-13 0.413795E+06 0.164117E-11 0.656449E-11
-0.164117E-11 0.413795E+06 0.328235E-11
-0.164115E-10 0.656469E-11 0.413795E+06
100.000 11.7933 0.78884E-04 0.00000E+00 0.346747E+07 0.000000E+00 -0.525176E-10
0.000000E+00 0.346747E+07 0.000000E+00
-0.262588E-09 0.000000E+00 0.346747E+07
300.000 11.7600 0.00000E+00 -0.85259E-13 0.413795E+06 0.164112E-11 0.328240E-11
-0.164122E-11 0.413795E+06 -0.656474E-11
-0.196941E-10 -0.328240E-11 0.413795E+06
0.346747E+07 Max error
Iteration number: 2
@ -242,14 +244,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.00000E+00 0.348535E+07 0.000000E+00 -0.131294E-09
0.262588E-10 0.348535E+07 -0.262588E-10
-0.210070E-09 0.000000E+00 0.348535E+07
300.000 11.7600 0.00000E+00 -0.28422E-13 0.416767E+06 0.000000E+00 -0.328237E-11
0.328235E-11 0.416767E+06 -0.328235E-11
-0.656487E-11 0.000000E+00 0.416767E+06
100.000 11.7933 0.78884E-04 -0.45475E-12 0.348534E+07 0.000000E+00 0.787763E-10
0.262588E-10 0.348534E+07 -0.262588E-10
0.525176E-10 0.000000E+00 0.348534E+07
300.000 11.7600 0.00000E+00 0.85265E-13 0.416767E+06 0.328235E-11 0.328235E-11
-0.328235E-11 0.416767E+06 0.328235E-11
-0.328235E-11 -0.328235E-11 0.416767E+06
0.178758E+05 Max error
0.178756E+05 Max error
Iteration number: 3
=============================================================================================
@ -257,14 +259,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 -0.68212E-12 0.348592E+07 0.000000E+00 0.525176E-10
0.000000E+00 0.348592E+07 0.000000E+00
0.262588E-09 0.000000E+00 0.348592E+07
300.000 11.7600 0.00000E+00 0.56843E-13 0.416984E+06 0.328235E-11 -0.984712E-11
-0.328235E-11 0.416984E+06 0.328235E-11
0.984697E-11 -0.328235E-11 0.416984E+06
100.000 11.7933 0.78884E-04 0.00000E+00 0.348591E+07 -0.262588E-10 0.787763E-10
-0.262588E-10 0.348591E+07 0.262588E-10
0.787763E-10 0.262588E-10 0.348591E+07
300.000 11.7600 0.00000E+00 -0.56843E-13 0.416983E+06 0.000000E+00 -0.131292E-10
0.000000E+00 0.416983E+06 0.000000E+00
-0.131295E-10 0.000000E+00 0.416983E+06
0.569945E+03 Max error
0.569922E+03 Max error
Iteration number: 4
=============================================================================================
@ -272,14 +274,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.13642E-11 0.348602E+07 0.787763E-10 -0.262588E-10
-0.787763E-10 0.348602E+07 -0.262588E-10
-0.787763E-10 0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.71054E-13 0.417003E+06 -0.328235E-11 0.984692E-11
-0.328235E-11 0.417003E+06 0.328235E-11
-0.164119E-10 0.328235E-11 0.417003E+06
100.000 11.7933 0.78884E-04 0.00000E+00 0.348602E+07 -0.787763E-10 -0.157553E-09
-0.525176E-10 0.348602E+07 -0.525176E-10
-0.131294E-09 -0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.42633E-13 0.417003E+06 0.000000E+00 -0.656467E-11
0.000000E+00 0.417003E+06 0.000000E+00
-0.656462E-11 0.000000E+00 0.417003E+06
0.103728E+03 Max error
0.103726E+03 Max error
Iteration number: 5
=============================================================================================
@ -287,14 +289,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 -0.22737E-12 0.348602E+07 -0.262588E-10 0.210070E-09
0.000000E+00 0.348602E+07 0.000000E+00
-0.183811E-09 0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.85265E-13 0.417006E+06 0.656469E-11 0.328245E-11
0.984704E-11 0.417006E+06 0.328235E-11
0.656479E-11 0.656469E-11 0.417006E+06
100.000 11.7933 0.78884E-04 0.45475E-12 0.348602E+07 -0.262588E-10 0.183811E-09
-0.262588E-10 0.348602E+07 0.262588E-10
0.183811E-09 0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.42633E-13 0.417005E+06 -0.984709E-11 0.100169E-15
-0.656474E-11 0.417005E+06 -0.656474E-11
0.984684E-11 -0.328240E-11 0.417005E+06
0.256640E+01 Max error
0.256639E+01 Max error
Iteration number: 6
=============================================================================================
@ -302,14 +304,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.90949E-12 0.348602E+07 0.787763E-10 0.787763E-10
0.787763E-10 0.348602E+07 0.262588E-10
-0.131294E-09 0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 -0.14211E-13 0.417006E+06 0.000000E+00 0.984699E-11
0.328240E-11 0.417006E+06 -0.328230E-11
-0.131294E-10 0.000000E+00 0.417006E+06
100.000 11.7933 0.78884E-04 0.00000E+00 0.348602E+07 -0.262588E-10 -0.157553E-09
0.000000E+00 0.348602E+07 0.000000E+00
0.262588E-10 0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 -0.42633E-13 0.417005E+06 -0.328235E-11 0.262589E-10
0.000000E+00 0.417005E+06 0.000000E+00
0.328212E-11 0.328235E-11 0.417005E+06
0.653834E+00 Max error
0.653818E+00 Max error
Iteration number: 7
=============================================================================================
@ -317,14 +319,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.90949E-12 0.348602E+07 -0.262588E-10 0.787763E-10
-0.262588E-10 0.348602E+07 0.262588E-10
-0.131294E-09 0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.28422E-13 0.417006E+06 -0.500846E-16 -0.656449E-11
0.000000E+00 0.417006E+06 0.000000E+00
-0.656464E-11 -0.500846E-16 0.417006E+06
100.000 11.7933 0.78884E-04 0.45475E-12 0.348602E+07 0.000000E+00 0.000000E+00
0.000000E+00 0.348602E+07 0.000000E+00
0.000000E+00 0.000000E+00 0.348602E+07
300.000 11.7600 0.00000E+00 0.12790E-12 0.417006E+06 0.000000E+00 -0.656464E-11
-0.500846E-16 0.417006E+06 -0.500846E-16
-0.656479E-11 0.000000E+00 0.417006E+06
0.496371E-01 Max error
0.496385E-01 Max error
Iteration number: 8
=============================================================================================
@ -335,11 +337,11 @@
100.000 11.7933 0.78884E-04 0.00000E+00 0.348602E+07 0.262588E-10 0.131294E-09
-0.262588E-10 0.348602E+07 0.262588E-10
0.787763E-10 -0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.85265E-13 0.417006E+06 -0.328235E-11 -0.328280E-11
0.328240E-11 0.417006E+06 -0.328230E-11
0.328245E-11 0.328235E-11 0.417006E+06
300.000 11.7600 0.00000E+00 -0.42633E-13 0.417006E+06 0.000000E+00 0.196942E-10
0.000000E+00 0.417006E+06 0.000000E+00
0.196939E-10 0.000000E+00 0.417006E+06
0.507004E-02 Max error
0.507039E-02 Max error
Iteration number: 9
=============================================================================================
@ -347,14 +349,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.22737E-12 0.348602E+07 0.000000E+00 0.525176E-10
0.000000E+00 0.348602E+07 0.000000E+00
0.525176E-10 0.000000E+00 0.348602E+07
300.000 11.7600 0.00000E+00 0.15632E-12 0.417006E+06 0.000000E+00 0.656472E-11
0.000000E+00 0.417006E+06 0.000000E+00
0.656472E-11 0.000000E+00 0.417006E+06
100.000 11.7933 0.78884E-04 0.00000E+00 0.348602E+07 0.787763E-10 -0.262588E-10
-0.787763E-10 0.348602E+07 -0.262588E-10
0.262588E-10 0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 -0.71054E-13 0.417006E+06 0.000000E+00 -0.229765E-10
-0.328235E-11 0.417006E+06 0.328235E-11
-0.131294E-10 0.000000E+00 0.417006E+06
0.136636E-02 Max error
0.136644E-02 Max error
Iteration number: 10
=============================================================================================
@ -362,14 +364,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.45475E-12 0.348602E+07 0.000000E+00 0.157553E-09
0.000000E+00 0.348602E+07 0.000000E+00
0.262588E-09 0.000000E+00 0.348602E+07
300.000 11.7600 0.00000E+00 -0.99476E-13 0.417006E+06 -0.328235E-11 0.125212E-15
0.656469E-11 0.417006E+06 0.656469E-11
0.328212E-11 0.328235E-11 0.417006E+06
100.000 11.7933 0.78884E-04 0.45475E-12 0.348602E+07 0.262588E-10 -0.787763E-10
0.262588E-10 0.348602E+07 -0.262588E-10
-0.787763E-10 -0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.85265E-13 0.417006E+06 -0.984704E-11 0.328215E-11
0.984704E-11 0.417006E+06 0.328235E-11
-0.164115E-10 -0.328235E-11 0.417006E+06
0.215691E-03 Max error
0.215707E-03 Max error
Iteration number: 11
=============================================================================================
@ -377,14 +379,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.22737E-12 0.348602E+07 0.000000E+00 0.000000E+00
0.000000E+00 0.348602E+07 0.000000E+00
0.000000E+00 0.000000E+00 0.348602E+07
300.000 11.7600 0.00000E+00 -0.56843E-13 0.417006E+06 -0.328235E-11 -0.328242E-11
100.000 11.7933 0.78884E-04 0.00000E+00 0.348602E+07 -0.262588E-10 0.787763E-10
-0.262588E-10 0.348602E+07 0.262588E-10
0.787763E-10 0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.00000E+00 0.417006E+06 0.000000E+00 0.229764E-10
0.328235E-11 0.417006E+06 -0.328235E-11
0.328242E-11 0.328235E-11 0.417006E+06
0.131295E-10 0.000000E+00 0.417006E+06
0.431177E-04 Max error
0.431215E-04 Max error
Iteration number: 12
=============================================================================================
@ -392,14 +394,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 -0.90949E-12 0.348602E+07 -0.787763E-10 0.131294E-09
0.787763E-10 0.348602E+07 0.262588E-10
-0.236329E-09 -0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.00000E+00 0.417006E+06 -0.984704E-11 0.328222E-11
0.984704E-11 0.417006E+06 0.328235E-11
0.984722E-11 -0.328235E-11 0.417006E+06
100.000 11.7933 0.78884E-04 0.22737E-12 0.348602E+07 0.000000E+00 0.131294E-09
-0.262588E-10 0.348602E+07 0.262588E-10
0.157553E-09 0.000000E+00 0.348602E+07
300.000 11.7600 0.00000E+00 -0.56843E-13 0.417006E+06 0.500846E-16 -0.328225E-11
0.328235E-11 0.417006E+06 -0.328235E-11
-0.656474E-11 0.500846E-16 0.417006E+06
0.757765E-05 Max error
0.757835E-05 Max error
Iteration number: 13
=============================================================================================
@ -407,14 +409,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.27285E-11 0.348602E+07 -0.787763E-10 -0.787763E-10
0.787763E-10 0.348602E+07 0.262588E-10
-0.262588E-10 -0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.28422E-13 0.417006E+06 0.984704E-11 -0.328245E-11
-0.984704E-11 0.417006E+06 -0.328235E-11
0.328225E-11 0.328235E-11 0.417006E+06
100.000 11.7933 0.78884E-04 0.45475E-12 0.348602E+07 0.262588E-10 0.105035E-09
0.000000E+00 0.348602E+07 0.000000E+00
0.288847E-09 -0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 -0.28422E-13 0.417006E+06 0.000000E+00 -0.656477E-11
0.000000E+00 0.417006E+06 0.000000E+00
-0.656462E-11 0.000000E+00 0.417006E+06
0.141433E-05 Max error
0.141357E-05 Max error
Iteration number: 14
=============================================================================================
@ -422,17 +424,17 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 -0.45475E-12 0.348602E+07 0.787763E-10 -0.105035E-09
0.525176E-10 0.348602E+07 0.525176E-10
-0.787763E-10 0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 -0.71054E-13 0.417006E+06 0.000000E+00 -0.656462E-11
0.000000E+00 0.417006E+06 0.000000E+00
-0.656462E-11 0.000000E+00 0.417006E+06
100.000 11.7933 0.78884E-04 0.00000E+00 0.348602E+07 0.262588E-10 -0.157553E-09
0.000000E+00 0.348602E+07 0.000000E+00
-0.131294E-09 -0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.56843E-13 0.417006E+06 0.328235E-11 -0.131294E-10
-0.656469E-11 0.417006E+06 -0.656469E-11
0.984674E-11 -0.328235E-11 0.417006E+06
0.254950E-06 Max error
0.255532E-06 Max error
Unfolding on the coarse grid
elphon_wrap : 0.00s CPU 0.01s WALL ( 1 calls)
elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
INITIALIZATION:
@ -440,21 +442,21 @@
Electron-Phonon interpolation
ephwann : 0.13s CPU 0.45s WALL ( 1 calls)
ep-interp : 0.07s CPU 0.38s WALL ( 208 calls)
ephwann : 0.16s CPU 1.30s WALL ( 1 calls)
ep-interp : 0.10s CPU 1.19s WALL ( 208 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 208 calls)
HamW2B : 0.01s CPU 0.02s WALL ( 1676 calls)
ephW2Bp : 0.01s CPU 0.03s WALL ( 208 calls)
ephW2Bp : 0.02s CPU 0.07s WALL ( 208 calls)
ephW2B : 0.00s CPU 0.00s WALL ( 234 calls)
print_ibte : 0.04s CPU 0.31s WALL ( 208 calls)
print_ibte : 0.05s CPU 1.04s WALL ( 208 calls)
vmewan2bloch : 0.00s CPU 0.00s WALL ( 208 calls)
vmewan2bloch : 0.00s CPU 0.00s WALL ( 208 calls)
kpoint_paral : 0.00s CPU 0.00s WALL ( 1 calls)
Total program execution
EPW : 0.14s CPU 0.46s WALL
EPW : 0.17s CPU 1.31s WALL
Please consider citing:

220
test-suite/epw_metal/benchmark.out.git.inp=epw4.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 22Apr2020 at 17:51:58
Program EPW v.5.2.0 starts on 9Jul2020 at 18:50:16
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -43,6 +43,10 @@
K-points division: npool = 4
Fft bands division: nmany = 1
WARNING: The specified dis_win_min is ignored.
You should instead use bands_skipped = 'exclude_bands = ...'
to control the lower bound of band manifold.
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
Restart is done without reading PWSCF save file.
@ -99,8 +103,6 @@
-------------------------------------------------------------------
Using kmap and kgmap from disk
Do not need to read .epb files; read .fmt files
@ -128,8 +130,8 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 140Mb
VmPeak = 2712Mb
Memory usage: VmHWM = 52Mb
VmPeak = 385Mb
===================================================================
Using uniform q-mesh: 6 6 6
@ -138,13 +140,13 @@
Size of k point mesh for interpolation: 32
Max number of k points per pool: 8
Fermi energy coarse grid = 9.797924 eV
Fermi energy coarse grid = 9.797923 eV
Skipping the first 5 bands:
The Fermi level will be determined with 4.00000 electrons
Fermi energy is calculated from the fine k-mesh: Ef = 11.808156 eV
Fermi energy is calculated from the fine k-mesh: Ef = 11.808155 eV
Warning: check if difference with Fermi level fine grid makes sense
@ -167,12 +169,12 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 -0.68212E-12 0.331388E+07 -0.525176E-10 0.787763E-10
0.262588E-10 0.331388E+07 -0.262588E-10
0.105035E-09 -0.525176E-10 0.331388E+07
300.000 11.7600 0.00000E+00 -0.10588E-21 0.388517E+06 0.984704E-11 0.656469E-11
0.656469E-11 0.388517E+06 0.656469E-11
0.328235E-11 0.328235E-11 0.388517E+06
100.000 11.7933 0.78884E-04 -0.45475E-12 0.331387E+07 0.000000E+00 0.525176E-10
0.000000E+00 0.331387E+07 0.000000E+00
0.525176E-10 0.000000E+00 0.331387E+07
300.000 11.7600 0.00000E+00 -0.85265E-13 0.388516E+06 0.917077E-20 -0.656469E-11
0.000000E+00 0.388516E+06 0.000000E+00
-0.656469E-11 0.305692E-20 0.388516E+06
=============================================================================================
Start solving iterative Boltzmann Transport Equation
@ -185,12 +187,12 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.45475E-12 0.346747E+07 0.000000E+00 0.262588E-10
-0.262588E-10 0.346747E+07 0.262588E-10
0.525176E-10 0.000000E+00 0.346747E+07
300.000 11.7600 0.00000E+00 0.71056E-13 0.413795E+06 0.164117E-11 0.656449E-11
-0.164117E-11 0.413795E+06 0.328235E-11
-0.164115E-10 0.656469E-11 0.413795E+06
100.000 11.7933 0.78884E-04 0.00000E+00 0.346747E+07 0.000000E+00 -0.525176E-10
0.000000E+00 0.346747E+07 0.000000E+00
-0.262588E-09 0.000000E+00 0.346747E+07
300.000 11.7600 0.00000E+00 -0.85259E-13 0.413795E+06 0.164112E-11 0.328240E-11
-0.164122E-11 0.413795E+06 -0.656474E-11
-0.196941E-10 -0.328240E-11 0.413795E+06
0.346747E+07 Max error
Iteration number: 2
@ -200,14 +202,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.00000E+00 0.348535E+07 0.000000E+00 -0.131294E-09
0.262588E-10 0.348535E+07 -0.262588E-10
-0.210070E-09 0.000000E+00 0.348535E+07
300.000 11.7600 0.00000E+00 -0.28422E-13 0.416767E+06 0.000000E+00 -0.328237E-11
0.328235E-11 0.416767E+06 -0.328235E-11
-0.656487E-11 0.000000E+00 0.416767E+06
100.000 11.7933 0.78884E-04 -0.45475E-12 0.348534E+07 0.000000E+00 0.787763E-10
0.262588E-10 0.348534E+07 -0.262588E-10
0.525176E-10 0.000000E+00 0.348534E+07
300.000 11.7600 0.00000E+00 0.85265E-13 0.416767E+06 0.328235E-11 0.328235E-11
-0.328235E-11 0.416767E+06 0.328235E-11
-0.328235E-11 -0.328235E-11 0.416767E+06
0.178758E+05 Max error
0.178756E+05 Max error
Iteration number: 3
=============================================================================================
@ -215,14 +217,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 -0.68212E-12 0.348592E+07 0.000000E+00 0.525176E-10
0.000000E+00 0.348592E+07 0.000000E+00
0.262588E-09 0.000000E+00 0.348592E+07
300.000 11.7600 0.00000E+00 0.56843E-13 0.416984E+06 0.328235E-11 -0.984712E-11
-0.328235E-11 0.416984E+06 0.328235E-11
0.984697E-11 -0.328235E-11 0.416984E+06
100.000 11.7933 0.78884E-04 0.00000E+00 0.348591E+07 -0.262588E-10 0.787763E-10
-0.262588E-10 0.348591E+07 0.262588E-10
0.787763E-10 0.262588E-10 0.348591E+07
300.000 11.7600 0.00000E+00 -0.56843E-13 0.416983E+06 0.000000E+00 -0.131292E-10
0.000000E+00 0.416983E+06 0.000000E+00
-0.131295E-10 0.000000E+00 0.416983E+06
0.569945E+03 Max error
0.569922E+03 Max error
Iteration number: 4
=============================================================================================
@ -230,14 +232,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.13642E-11 0.348602E+07 0.787763E-10 -0.262588E-10
-0.787763E-10 0.348602E+07 -0.262588E-10
-0.787763E-10 0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.71054E-13 0.417003E+06 -0.328235E-11 0.984692E-11
-0.328235E-11 0.417003E+06 0.328235E-11
-0.164119E-10 0.328235E-11 0.417003E+06
100.000 11.7933 0.78884E-04 0.00000E+00 0.348602E+07 -0.787763E-10 -0.157553E-09
-0.525176E-10 0.348602E+07 -0.525176E-10
-0.131294E-09 -0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.42633E-13 0.417003E+06 0.000000E+00 -0.656467E-11
0.000000E+00 0.417003E+06 0.000000E+00
-0.656462E-11 0.000000E+00 0.417003E+06
0.103728E+03 Max error
0.103726E+03 Max error
Iteration number: 5
=============================================================================================
@ -245,14 +247,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 -0.22737E-12 0.348602E+07 -0.262588E-10 0.210070E-09
0.000000E+00 0.348602E+07 0.000000E+00
-0.183811E-09 0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.85265E-13 0.417006E+06 0.656469E-11 0.328245E-11
0.984704E-11 0.417006E+06 0.328235E-11
0.656479E-11 0.656469E-11 0.417006E+06
100.000 11.7933 0.78884E-04 0.45475E-12 0.348602E+07 -0.262588E-10 0.183811E-09
-0.262588E-10 0.348602E+07 0.262588E-10
0.183811E-09 0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.42633E-13 0.417005E+06 -0.984709E-11 0.100169E-15
-0.656474E-11 0.417005E+06 -0.656474E-11
0.984684E-11 -0.328240E-11 0.417005E+06
0.256640E+01 Max error
0.256639E+01 Max error
Iteration number: 6
=============================================================================================
@ -260,14 +262,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.90949E-12 0.348602E+07 0.787763E-10 0.787763E-10
0.787763E-10 0.348602E+07 0.262588E-10
-0.131294E-09 0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 -0.14211E-13 0.417006E+06 0.000000E+00 0.984699E-11
0.328240E-11 0.417006E+06 -0.328230E-11
-0.131294E-10 0.000000E+00 0.417006E+06
100.000 11.7933 0.78884E-04 0.00000E+00 0.348602E+07 -0.262588E-10 -0.157553E-09
0.000000E+00 0.348602E+07 0.000000E+00
0.262588E-10 0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 -0.42633E-13 0.417005E+06 -0.328235E-11 0.262589E-10
0.000000E+00 0.417005E+06 0.000000E+00
0.328212E-11 0.328235E-11 0.417005E+06
0.653834E+00 Max error
0.653818E+00 Max error
Iteration number: 7
=============================================================================================
@ -275,14 +277,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.90949E-12 0.348602E+07 -0.262588E-10 0.787763E-10
-0.262588E-10 0.348602E+07 0.262588E-10
-0.131294E-09 0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.28422E-13 0.417006E+06 -0.500846E-16 -0.656449E-11
0.000000E+00 0.417006E+06 0.000000E+00
-0.656464E-11 -0.500846E-16 0.417006E+06
100.000 11.7933 0.78884E-04 0.45475E-12 0.348602E+07 0.000000E+00 0.000000E+00
0.000000E+00 0.348602E+07 0.000000E+00
0.000000E+00 0.000000E+00 0.348602E+07
300.000 11.7600 0.00000E+00 0.12790E-12 0.417006E+06 0.000000E+00 -0.656464E-11
-0.500846E-16 0.417006E+06 -0.500846E-16
-0.656479E-11 0.000000E+00 0.417006E+06
0.496371E-01 Max error
0.496385E-01 Max error
Iteration number: 8
=============================================================================================
@ -293,11 +295,11 @@
100.000 11.7933 0.78884E-04 0.00000E+00 0.348602E+07 0.262588E-10 0.131294E-09
-0.262588E-10 0.348602E+07 0.262588E-10
0.787763E-10 -0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.85265E-13 0.417006E+06 -0.328235E-11 -0.328280E-11
0.328240E-11 0.417006E+06 -0.328230E-11
0.328245E-11 0.328235E-11 0.417006E+06
300.000 11.7600 0.00000E+00 -0.42633E-13 0.417006E+06 0.000000E+00 0.196942E-10
0.000000E+00 0.417006E+06 0.000000E+00
0.196939E-10 0.000000E+00 0.417006E+06
0.507004E-02 Max error
0.507039E-02 Max error
Iteration number: 9
=============================================================================================
@ -305,14 +307,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.22737E-12 0.348602E+07 0.000000E+00 0.525176E-10
0.000000E+00 0.348602E+07 0.000000E+00
0.525176E-10 0.000000E+00 0.348602E+07
300.000 11.7600 0.00000E+00 0.15632E-12 0.417006E+06 0.000000E+00 0.656472E-11
0.000000E+00 0.417006E+06 0.000000E+00
0.656472E-11 0.000000E+00 0.417006E+06
100.000 11.7933 0.78884E-04 0.00000E+00 0.348602E+07 0.787763E-10 -0.262588E-10
-0.787763E-10 0.348602E+07 -0.262588E-10
0.262588E-10 0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 -0.71054E-13 0.417006E+06 0.000000E+00 -0.229765E-10
-0.328235E-11 0.417006E+06 0.328235E-11
-0.131294E-10 0.000000E+00 0.417006E+06
0.136636E-02 Max error
0.136644E-02 Max error
Iteration number: 10
=============================================================================================
@ -320,14 +322,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.45475E-12 0.348602E+07 0.000000E+00 0.157553E-09
0.000000E+00 0.348602E+07 0.000000E+00
0.262588E-09 0.000000E+00 0.348602E+07
300.000 11.7600 0.00000E+00 -0.99476E-13 0.417006E+06 -0.328235E-11 0.125212E-15
0.656469E-11 0.417006E+06 0.656469E-11
0.328212E-11 0.328235E-11 0.417006E+06
100.000 11.7933 0.78884E-04 0.45475E-12 0.348602E+07 0.262588E-10 -0.787763E-10
0.262588E-10 0.348602E+07 -0.262588E-10
-0.787763E-10 -0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.85265E-13 0.417006E+06 -0.984704E-11 0.328215E-11
0.984704E-11 0.417006E+06 0.328235E-11
-0.164115E-10 -0.328235E-11 0.417006E+06
0.215691E-03 Max error
0.215707E-03 Max error
Iteration number: 11
=============================================================================================
@ -335,14 +337,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.22737E-12 0.348602E+07 0.000000E+00 0.000000E+00
0.000000E+00 0.348602E+07 0.000000E+00
0.000000E+00 0.000000E+00 0.348602E+07
300.000 11.7600 0.00000E+00 -0.56843E-13 0.417006E+06 -0.328235E-11 -0.328242E-11
100.000 11.7933 0.78884E-04 0.00000E+00 0.348602E+07 -0.262588E-10 0.787763E-10
-0.262588E-10 0.348602E+07 0.262588E-10
0.787763E-10 0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.00000E+00 0.417006E+06 0.000000E+00 0.229764E-10
0.328235E-11 0.417006E+06 -0.328235E-11
0.328242E-11 0.328235E-11 0.417006E+06
0.131295E-10 0.000000E+00 0.417006E+06
0.431177E-04 Max error
0.431215E-04 Max error
Iteration number: 12
=============================================================================================
@ -350,14 +352,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 -0.90949E-12 0.348602E+07 -0.787763E-10 0.131294E-09
0.787763E-10 0.348602E+07 0.262588E-10
-0.236329E-09 -0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.00000E+00 0.417006E+06 -0.984704E-11 0.328222E-11
0.984704E-11 0.417006E+06 0.328235E-11
0.984722E-11 -0.328235E-11 0.417006E+06
100.000 11.7933 0.78884E-04 0.22737E-12 0.348602E+07 0.000000E+00 0.131294E-09
-0.262588E-10 0.348602E+07 0.262588E-10
0.157553E-09 0.000000E+00 0.348602E+07
300.000 11.7600 0.00000E+00 -0.56843E-13 0.417006E+06 0.500846E-16 -0.328225E-11
0.328235E-11 0.417006E+06 -0.328235E-11
-0.656474E-11 0.500846E-16 0.417006E+06
0.757765E-05 Max error
0.757835E-05 Max error
Iteration number: 13
=============================================================================================
@ -365,14 +367,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.27285E-11 0.348602E+07 -0.787763E-10 -0.787763E-10
0.787763E-10 0.348602E+07 0.262588E-10
-0.262588E-10 -0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.28422E-13 0.417006E+06 0.984704E-11 -0.328245E-11
-0.984704E-11 0.417006E+06 -0.328235E-11
0.328225E-11 0.328235E-11 0.417006E+06
100.000 11.7933 0.78884E-04 0.45475E-12 0.348602E+07 0.262588E-10 0.105035E-09
0.000000E+00 0.348602E+07 0.000000E+00
0.288847E-09 -0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 -0.28422E-13 0.417006E+06 0.000000E+00 -0.656477E-11
0.000000E+00 0.417006E+06 0.000000E+00
-0.656462E-11 0.000000E+00 0.417006E+06
0.141433E-05 Max error
0.141357E-05 Max error
Iteration number: 14
=============================================================================================
@ -380,17 +382,17 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 -0.45475E-12 0.348602E+07 0.787763E-10 -0.105035E-09
0.525176E-10 0.348602E+07 0.525176E-10
-0.787763E-10 0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 -0.71054E-13 0.417006E+06 0.000000E+00 -0.656462E-11
0.000000E+00 0.417006E+06 0.000000E+00
-0.656462E-11 0.000000E+00 0.417006E+06
100.000 11.7933 0.78884E-04 0.00000E+00 0.348602E+07 0.262588E-10 -0.157553E-09
0.000000E+00 0.348602E+07 0.000000E+00
-0.131294E-09 -0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.56843E-13 0.417006E+06 0.328235E-11 -0.131294E-10
-0.656469E-11 0.417006E+06 -0.656469E-11
0.984674E-11 -0.328235E-11 0.417006E+06
0.254950E-06 Max error
0.255532E-06 Max error
Unfolding on the coarse grid
elphon_wrap : 0.00s CPU 0.01s WALL ( 1 calls)
elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
INITIALIZATION:
@ -398,14 +400,14 @@
Electron-Phonon interpolation
ephwann : 0.06s CPU 0.07s WALL ( 1 calls)
ephwann : 0.06s CPU 0.09s WALL ( 1 calls)
HamW2B : 0.00s CPU 0.00s WALL ( 8 calls)
kpoint_paral : 0.00s CPU 0.00s WALL ( 1 calls)
Total program execution
EPW : 0.07s CPU 0.08s WALL
EPW : 0.07s CPU 0.10s WALL
Please consider citing:

272
test-suite/epw_mob/benchmark.out.git.inp=epw1.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.0.0 starts on 4Feb2019 at 17:32: 8
Program EPW v.5.2.0 starts on 9Jul2020 at 18:50:57
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -37,15 +37,19 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
Fft bands division: nmany = 1
Reading xml data from directory:
Reading data from directory:
./si.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
@ -55,6 +59,7 @@
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 211 211 85 2109 2109 531
Reading collected, re-writing distributed wavefunctions
--
@ -65,7 +70,8 @@
number of atomic types = 1
kinetic-energy cut-off = 15.0000 Ry
charge density cut-off = 60.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 10.26200 celldm(2)= 0.00000 celldm(3)= 0.00000
@ -177,11 +183,10 @@
l(8) = 2
l(9) = 2
l(10) = 2
EPW : 0.19s CPU 0.20s WALL
EPW : 0.19s CPU 0.24s WALL
EPW : 0.31s CPU 0.33s WALL
EPW : 0.21s CPU 0.26s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 4 x 4 x 4 electronic grid
-------------------------------------------------------------------
@ -221,140 +226,44 @@
- All neighbours are found
AMN
k points = 64 in 1 pools
1 of 64 on ionode
2 of 64 on ionode
3 of 64 on ionode
4 of 64 on ionode
5 of 64 on ionode
6 of 64 on ionode
7 of 64 on ionode
8 of 64 on ionode
9 of 64 on ionode
10 of 64 on ionode
11 of 64 on ionode
12 of 64 on ionode
13 of 64 on ionode
14 of 64 on ionode
15 of 64 on ionode
16 of 64 on ionode
17 of 64 on ionode
18 of 64 on ionode
19 of 64 on ionode
20 of 64 on ionode
21 of 64 on ionode
22 of 64 on ionode
23 of 64 on ionode
24 of 64 on ionode
25 of 64 on ionode
26 of 64 on ionode
27 of 64 on ionode
28 of 64 on ionode
29 of 64 on ionode
30 of 64 on ionode
31 of 64 on ionode
32 of 64 on ionode
33 of 64 on ionode
34 of 64 on ionode
35 of 64 on ionode
36 of 64 on ionode
37 of 64 on ionode
38 of 64 on ionode
39 of 64 on ionode
40 of 64 on ionode
41 of 64 on ionode
42 of 64 on ionode
43 of 64 on ionode
44 of 64 on ionode
45 of 64 on ionode
46 of 64 on ionode
47 of 64 on ionode
48 of 64 on ionode
49 of 64 on ionode
50 of 64 on ionode
51 of 64 on ionode
52 of 64 on ionode
53 of 64 on ionode
54 of 64 on ionode
55 of 64 on ionode
56 of 64 on ionode
57 of 64 on ionode
58 of 64 on ionode
59 of 64 on ionode
60 of 64 on ionode
61 of 64 on ionode
62 of 64 on ionode
63 of 64 on ionode
64 of 64 on ionode
k points = 64 in 4 pools
1 of 16 on ionode
2 of 16 on ionode
3 of 16 on ionode
4 of 16 on ionode
5 of 16 on ionode
6 of 16 on ionode
7 of 16 on ionode
8 of 16 on ionode
9 of 16 on ionode
10 of 16 on ionode
11 of 16 on ionode
12 of 16 on ionode
13 of 16 on ionode
14 of 16 on ionode
15 of 16 on ionode
16 of 16 on ionode
AMN calculated
MMN
k points = 64 in 1 pools
1 of 64 on ionode
2 of 64 on ionode
3 of 64 on ionode
4 of 64 on ionode
5 of 64 on ionode
6 of 64 on ionode
7 of 64 on ionode
8 of 64 on ionode
9 of 64 on ionode
10 of 64 on ionode
11 of 64 on ionode
12 of 64 on ionode
13 of 64 on ionode
14 of 64 on ionode
15 of 64 on ionode
16 of 64 on ionode
17 of 64 on ionode
18 of 64 on ionode
19 of 64 on ionode
20 of 64 on ionode
21 of 64 on ionode
22 of 64 on ionode
23 of 64 on ionode
24 of 64 on ionode
25 of 64 on ionode
26 of 64 on ionode
27 of 64 on ionode
28 of 64 on ionode
29 of 64 on ionode
30 of 64 on ionode
31 of 64 on ionode
32 of 64 on ionode
33 of 64 on ionode
34 of 64 on ionode
35 of 64 on ionode
36 of 64 on ionode
37 of 64 on ionode
38 of 64 on ionode
39 of 64 on ionode
40 of 64 on ionode
41 of 64 on ionode
42 of 64 on ionode
43 of 64 on ionode
44 of 64 on ionode
45 of 64 on ionode
46 of 64 on ionode
47 of 64 on ionode
48 of 64 on ionode
49 of 64 on ionode
50 of 64 on ionode
51 of 64 on ionode
52 of 64 on ionode
53 of 64 on ionode
54 of 64 on ionode
55 of 64 on ionode
56 of 64 on ionode
57 of 64 on ionode
58 of 64 on ionode
59 of 64 on ionode
60 of 64 on ionode
61 of 64 on ionode
62 of 64 on ionode
63 of 64 on ionode
64 of 64 on ionode
k points = 64 in 4 pools
1 of 16 on ionode
2 of 16 on ionode
3 of 16 on ionode
4 of 16 on ionode
5 of 16 on ionode
6 of 16 on ionode
7 of 16 on ionode
8 of 16 on ionode
9 of 16 on ionode
10 of 16 on ionode
11 of 16 on ionode
12 of 16 on ionode
13 of 16 on ionode
14 of 16 on ionode
15 of 16 on ionode
16 of 16 on ionode
MMN calculated
Running Wannier90
@ -379,7 +288,7 @@
( 0.16605 0.16605 0.33395) : 1.84645
-------------------------------------------------------------------
WANNIER : 9.88s CPU 9.94s WALL ( 1 calls)
WANNIER : 2.56s CPU 4.17s WALL ( 1 calls)
-------------------------------------------------------------------
Dipole matrix elements calculated
@ -388,13 +297,13 @@
Calculating kgmap
Progress kgmap: ########################################
kmaps : 0.11s CPU 0.11s WALL ( 1 calls)
kmaps : 0.01s CPU 0.05s WALL ( 1 calls)
Reading interatomic force constants
IFC last -0.0032828
IFC last -0.0032824
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000291
Norm of the difference between old and new force-constants: 0.0000253
Imposed crystal ASR
Finished reading ifcs
@ -471,38 +380,37 @@
Number of WS vectors for phonons 19
Number of WS vectors for electron-phonon 19
Maximum number of cores for efficient parallelization 114
Results may improve by using use_ws == .true.
Results may improve by using use_ws == .TRUE.
Bloch2wane: 1 / 8
Bloch2wane: 2 / 8
Bloch2wane: 3 / 8
Bloch2wane: 4 / 8
Bloch2wane: 5 / 8
Bloch2wane: 6 / 8
Bloch2wane: 7 / 8
Bloch2wane: 8 / 8
Bloch2wanp: 1 / 5
Bloch2wanp: 2 / 5
Bloch2wanp: 3 / 5
Bloch2wanp: 4 / 5
Bloch2wanp: 5 / 5
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
Reading interatomic force constants
IFC last -0.0032828
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000291
Imposed crystal ASR
Finished reading ifcs
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 75Mb
VmPeak = 344Mb
Memory usage: VmHWM = 114Mb
VmPeak = 460Mb
===================================================================
Using q-mesh file: ./LGX.txt
Size of q point mesh for interpolation: 100
Using k-mesh file: ./LGX.txt
Size of k point mesh for interpolation: 200
Max number of k points per pool: 200
Max number of k points per pool: 50
Fermi energy coarse grid = 0.000000 eV
Fermi energy coarse grid = 6.302835 eV
===================================================================
@ -510,52 +418,50 @@
===================================================================
ibndmin = 3 ebndmin = -0.087
ibndmax = 4 ebndmax = 0.078
ibndmin = 3 ebndmin = 0.375
ibndmax = 12 ebndmax = 0.551
Number of ep-matrix elements per pool : 2400 ~= 18.75 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 15000 ~= 117.19 Kb (@ 8 bytes/ DP)
Number selected, total 100 100
We only need to compute 100 q-points
Progression iq (fine) = 100/ 100
===================================================================
Memory usage: VmHWM = 75Mb
VmPeak = 344Mb
Memory usage: VmHWM = 114Mb
VmPeak = 460Mb
===================================================================
Unfolding on the coarse grid
elphon_wrap : 58.64s CPU 59.29s WALL ( 1 calls)
elphon_wrap : 15.66s CPU 16.66s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 0.32s CPU 0.32s WALL ( 9 calls)
set_drhoc : 0.07s CPU 0.07s WALL ( 9 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.02s CPU 0.02s WALL ( 1 calls)
init_us_1 : 0.01s CPU 0.01s WALL ( 2 calls)
Electron-Phonon interpolation
ephwann : 3.64s CPU 4.28s WALL ( 1 calls)
ep-interp : 2.78s CPU 3.32s WALL ( 100 calls)
ephwann : 1.32s CPU 2.37s WALL ( 1 calls)
ep-interp : 0.91s CPU 1.15s WALL ( 100 calls)
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
Ham: step 2 : 0.03s CPU 0.03s WALL ( 1 calls)
ep: step 1 : 0.01s CPU 0.01s WALL ( 48 calls)
ep: step 2 : 0.18s CPU 0.18s WALL ( 48 calls)
Ham: step 2 : 0.00s CPU 0.01s WALL ( 1 calls)
ep: step 1 : 0.00s CPU 0.00s WALL ( 48 calls)
ep: step 2 : 1.25s CPU 2.29s WALL ( 1 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 100 calls)
HamW2B : 1.46s CPU 1.47s WALL ( 20841 calls)
ephW2Bp : 0.29s CPU 0.81s WALL ( 100 calls)
HamW2B : 0.30s CPU 0.31s WALL ( 6076 calls)
ephW2Bp : 0.27s CPU 0.49s WALL ( 100 calls)
ephW2B : 0.10s CPU 0.11s WALL ( 1052 calls)
Total program execution
EPW : 1m12.46s CPU 1m13.84s WALL
EPW : 19.74s CPU 23.45s WALL
Please consider citing:
S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
In addition, if you used anisotropic Eliashberg superconductivity please cite:
E. R. Margine and F. Giustino, Phys. Rev. B 87, 024505 (2013)
if you used transport properties (scattering rates, mobility) please cite:
S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)

229
test-suite/epw_mob/benchmark.out.git.inp=epw2.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 16Sep2019 at 10:55:17
Program EPW v.5.2.0 starts on 9Jul2020 at 18:51:22
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -37,9 +37,11 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
Fft bands division: nmany = 1
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
@ -91,15 +93,12 @@
EPW : 0.00s CPU 0.00s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Using si.ukk from disk
-------------------------------------------------------------------
Using kmap and kgmap from disk
Do not need to read .epb files; read .fmt files
@ -116,9 +115,9 @@
Reading interatomic force constants
IFC last -0.0032826
IFC last -0.0032824
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000292
Norm of the difference between old and new force-constants: 0.0000253
Imposed crystal ASR
Finished reading ifcs
@ -127,19 +126,19 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 13Mb
VmPeak = 273Mb
Memory usage: VmHWM = 66Mb
VmPeak = 387Mb
===================================================================
Using uniform q-mesh: 12 12 12
Size of q point mesh for interpolation: 1728
Using k-mesh file: ./kpt.txt
Size of k point mesh for interpolation: 210
Max number of k points per pool: 210
Max number of k points per pool: 54
Fermi energy coarse grid = 0.000000 eV
Fermi energy coarse grid = 6.302835 eV
Fermi energy is calculated from the fine k-mesh: Ef = 6.868911 eV
Fermi energy is calculated from the fine k-mesh: Ef = 6.868908 eV
Warning: check if difference with Fermi level fine grid makes sense
@ -150,34 +149,34 @@
ibndmax = 12 ebndmax = 0.636
Number of ep-matrix elements per pool : 63000 ~= 492.19 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 16200 ~= 126.56 Kb (@ 8 bytes/ DP)
A selecq.fmt file was found but re-created because selecqread == .FALSE.
Number selected, total 1000 1000
We only need to compute 1728 q-points
Valence band maximum = 6.302837 eV
Conduction band minimum = 7.610954 eV
Valence band maximum = 6.302835 eV
Conduction band minimum = 7.610951 eV
Temperature 300.000 K
Mobility VB Fermi level = 6.841096 eV
Mobility CB Fermi level = 7.107124 eV
Mobility VB Fermi level = 6.841093 eV
Mobility CB Fermi level = 7.107122 eV
Temperature 350.000 K
Mobility VB Fermi level = 6.935694 eV
Mobility CB Fermi level = 7.022716 eV
Mobility VB Fermi level = 6.935690 eV
Mobility CB Fermi level = 7.022713 eV
Temperature 400.000 K
Mobility VB Fermi level = 7.030724 eV
Mobility CB Fermi level = 6.938081 eV
Mobility VB Fermi level = 7.030720 eV
Mobility CB Fermi level = 6.938079 eV
Temperature 450.000 K
Mobility VB Fermi level = 7.126114 eV
Mobility CB Fermi level = 6.853220 eV
Mobility VB Fermi level = 7.126111 eV
Mobility CB Fermi level = 6.853218 eV
Temperature 500.000 K
Mobility VB Fermi level = 7.221813 eV
Mobility CB Fermi level = 6.768139 eV
Mobility VB Fermi level = 7.221809 eV
Mobility CB Fermi level = 6.768137 eV
===================================================================
Scattering rate
@ -185,8 +184,8 @@
Fermi Surface thickness = 2.000000 eV
This is computed with respect to the fine Fermi level 6.868911 eV
Only states between 4.868911 eV and 8.868911 eV will be included
This is computed with respect to the fine Fermi level 6.868908 eV
Only states between 4.868908 eV and 8.868908 eV will be included
Progression iq (fine) = 1000/ 1728
Creation of a restart point
@ -195,58 +194,58 @@
Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs]
===================================================================
300.000 6.8411 0.100000E+14 0.177535E+03 x-axis
0.234799E+03 y-axis
0.249090E+03 z-axis
0.220475E+03 avg
350.000 6.9357 0.999996E+13 0.128681E+03 x-axis
0.169073E+03 y-axis
0.179188E+03 z-axis
0.158981E+03 avg
400.000 7.0307 0.100000E+14 0.976061E+02 x-axis
0.127728E+03 y-axis
0.135220E+03 z-axis
0.120185E+03 avg
450.000 7.1261 0.100000E+14 0.766982E+02 x-axis
0.100019E+03 y-axis
0.106173E+03 z-axis
0.942966E+02 avg
500.000 7.2218 0.100000E+14 0.619644E+02 x-axis
0.804849E+02 y-axis
0.861280E+02 z-axis
0.761925E+02 avg
300.000 6.8411 0.100000E+14 0.177497E+03 x-axis
0.234741E+03 y-axis
0.249047E+03 z-axis
0.220428E+03 avg
350.000 6.9357 0.999997E+13 0.128654E+03 x-axis
0.169033E+03 y-axis
0.179158E+03 z-axis
0.158949E+03 avg
400.000 7.0307 0.100000E+14 0.975866E+02 x-axis
0.127701E+03 y-axis
0.135196E+03 z-axis
0.120161E+03 avg
450.000 7.1261 0.100000E+14 0.766835E+02 x-axis
0.100000E+03 y-axis
0.106154E+03 z-axis
0.942792E+02 avg
500.000 7.2218 0.100000E+14 0.619532E+02 x-axis
0.804714E+02 y-axis
0.861129E+02 z-axis
0.761792E+02 avg
===================================================================
Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs]
===================================================================
300.000 7.1071 0.999993E+13 0.286508E+04 x-axis
0.710708E+04 y-axis
0.937785E+04 z-axis
0.645000E+04 avg
350.000 7.0227 0.100000E+14 0.212172E+04 x-axis
0.493525E+04 y-axis
0.647245E+04 z-axis
300.000 7.1071 0.999993E+13 0.286506E+04 x-axis
0.710706E+04 y-axis
0.937790E+04 z-axis
0.645001E+04 avg
350.000 7.0227 0.100000E+14 0.212170E+04 x-axis
0.493524E+04 y-axis
0.647249E+04 z-axis
0.450981E+04 avg
400.000 6.9381 0.999996E+13 0.161192E+04 x-axis
0.358362E+04 y-axis
0.467548E+04 z-axis
400.000 6.9381 0.999995E+13 0.161191E+04 x-axis
0.358361E+04 y-axis
0.467551E+04 z-axis
0.329034E+04 avg
450.000 6.8532 0.100000E+14 0.125257E+04 x-axis
0.269457E+04 y-axis
0.350010E+04 z-axis
450.000 6.8532 0.100000E+14 0.125256E+04 x-axis
0.269456E+04 y-axis
0.350011E+04 z-axis
0.248241E+04 avg
500.000 6.7681 0.100000E+14 0.992873E+03 x-axis
0.208379E+04 y-axis
0.269659E+04 z-axis
500.000 6.7681 0.100000E+14 0.992866E+03 x-axis
0.208378E+04 y-axis
0.269660E+04 z-axis
0.192442E+04 avg
Note: Mobility are sorted by ascending values and might not correspond
to the expected (x,y,z) axis.
Total time so far
SCAT : 18.01s CPU 18.04s WALL ( 1000 calls)
MOB : 0.00s CPU 0.00s WALL ( 1 calls)
SCAT : 3.36s CPU 3.39s WALL ( 1000 calls)
MOB : 0.00s CPU 0.01s WALL ( 1 calls)
Temperature 300.000 K
Average over degenerate eigenstates is performed
@ -284,62 +283,62 @@
Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs]
===================================================================
300.000 6.8411 0.100000E+14 0.160078E+03 x-axis
0.219453E+03 y-axis
0.220779E+03 z-axis
0.200103E+03 avg
350.000 6.9357 0.999996E+13 0.115356E+03 x-axis
0.156128E+03 y-axis
0.158143E+03 z-axis
0.143209E+03 avg
400.000 7.0307 0.100000E+14 0.870596E+02 x-axis
0.116338E+03 y-axis
0.119390E+03 z-axis
0.107596E+03 avg
450.000 7.1261 0.100000E+14 0.680942E+02 x-axis
0.899716E+02 y-axis
0.938253E+02 z-axis
0.839637E+02 avg
500.000 7.2218 0.100000E+14 0.547719E+02 x-axis
0.716897E+02 y-axis
0.760553E+02 z-axis
0.675056E+02 avg
300.000 6.8411 0.100000E+14 0.160049E+03 x-axis
0.219417E+03 y-axis
0.220730E+03 z-axis
0.200065E+03 avg
350.000 6.9357 0.999997E+13 0.115336E+03 x-axis
0.156104E+03 y-axis
0.158109E+03 z-axis
0.143183E+03 avg
400.000 7.0307 0.100000E+14 0.870442E+02 x-axis
0.116320E+03 y-axis
0.119365E+03 z-axis
0.107576E+03 avg
450.000 7.1261 0.100000E+14 0.680824E+02 x-axis
0.899583E+02 y-axis
0.938064E+02 z-axis
0.839490E+02 avg
500.000 7.2218 0.100000E+14 0.547627E+02 x-axis
0.716795E+02 y-axis
0.760406E+02 z-axis
0.674943E+02 avg
===================================================================
Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs]
===================================================================
300.000 7.1071 0.999993E+13 0.207709E+04 x-axis
0.355035E+04 y-axis
0.355279E+04 z-axis
0.306008E+04 avg
350.000 7.0227 0.100000E+14 0.153036E+04 x-axis
0.261550E+04 y-axis
0.261857E+04 z-axis
0.225481E+04 avg
400.000 6.9381 0.999996E+13 0.115753E+04 x-axis
0.197798E+04 y-axis
0.198146E+04 z-axis
0.170566E+04 avg
450.000 6.8532 0.100000E+14 0.896114E+03 x-axis
0.153099E+04 y-axis
0.153468E+04 z-axis
0.132060E+04 avg
500.000 6.7681 0.100000E+14 0.708088E+03 x-axis
0.120949E+04 y-axis
300.000 7.1071 0.999993E+13 0.207706E+04 x-axis
0.355032E+04 y-axis
0.355278E+04 z-axis
0.306005E+04 avg
350.000 7.0227 0.100000E+14 0.153034E+04 x-axis
0.261547E+04 y-axis
0.261856E+04 z-axis
0.225479E+04 avg
400.000 6.9381 0.999995E+13 0.115751E+04 x-axis
0.197797E+04 y-axis
0.198145E+04 z-axis
0.170564E+04 avg
450.000 6.8532 0.100000E+14 0.896103E+03 x-axis
0.153098E+04 y-axis
0.153467E+04 z-axis
0.132059E+04 avg
500.000 6.7681 0.100000E+14 0.708079E+03 x-axis
0.120948E+04 y-axis
0.121324E+04 z-axis
0.104361E+04 avg
0.104360E+04 avg
Note: Mobility are sorted by ascending values and might not correspond
to the expected (x,y,z) axis.
Total time so far
SCAT : 30.33s CPU 30.38s WALL ( 1729 calls)
MOB : 0.00s CPU 0.00s WALL ( 2 calls)
SCAT : 5.74s CPU 5.84s WALL ( 1729 calls)
MOB : 0.00s CPU 0.01s WALL ( 2 calls)
===================================================================
Memory usage: VmHWM = 26Mb
VmPeak = 303Mb
Memory usage: VmHWM = 80Mb
VmPeak = 419Mb
===================================================================
@ -352,17 +351,17 @@
Electron-Phonon interpolation
ephwann : 80.50s CPU 89.69s WALL ( 1 calls)
ep-interp : 79.68s CPU 88.86s WALL ( 1728 calls)
ephwann : 23.34s CPU 27.71s WALL ( 1 calls)
ep-interp : 22.31s CPU 26.58s WALL ( 1728 calls)
DynW2B : 0.09s CPU 0.09s WALL ( 1728 calls)
HamW2B : 27.65s CPU 28.18s WALL ( 369214 calls)
ephW2Bp : 5.31s CPU 13.70s WALL ( 1728 calls)
ephW2B : 6.83s CPU 6.94s WALL ( 87248 calls)
DynW2B : 0.05s CPU 0.05s WALL ( 1728 calls)
HamW2B : 4.98s CPU 5.19s WALL ( 99088 calls)
ephW2Bp : 6.57s CPU 10.41s WALL ( 1728 calls)
ephW2B : 2.38s CPU 2.44s WALL ( 22728 calls)
Total program execution
EPW : 1m20.50s CPU 1m29.69s WALL
EPW : 23.35s CPU 27.72s WALL
Please consider citing:

143
test-suite/epw_mob/benchmark.out.git.inp=epw3.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 16Sep2019 at 10:57:41
Program EPW v.5.2.0 starts on 9Jul2020 at 18:51:51
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -37,9 +37,11 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
Fft bands division: nmany = 1
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
@ -91,15 +93,12 @@
EPW : 0.00s CPU 0.00s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Using si.ukk from disk
-------------------------------------------------------------------
Using kmap and kgmap from disk
Do not need to read .epb files; read .fmt files
@ -116,9 +115,9 @@
Reading interatomic force constants
IFC last -0.0032826
IFC last -0.0032824
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000292
Norm of the difference between old and new force-constants: 0.0000253
Imposed crystal ASR
Finished reading ifcs
@ -127,19 +126,19 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 13Mb
VmPeak = 273Mb
Memory usage: VmHWM = 68Mb
VmPeak = 387Mb
===================================================================
Using uniform q-mesh: 12 12 12
Size of q point mesh for interpolation: 1728
Using k-mesh file: ./kpt.txt
Size of k point mesh for interpolation: 210
Max number of k points per pool: 210
Max number of k points per pool: 54
Fermi energy coarse grid = 0.000000 eV
Fermi energy coarse grid = 6.302835 eV
Fermi energy is calculated from the fine k-mesh: Ef = 6.868911 eV
Fermi energy is calculated from the fine k-mesh: Ef = 6.868908 eV
Warning: check if difference with Fermi level fine grid makes sense
@ -150,35 +149,35 @@
ibndmax = 12 ebndmax = 0.636
Number of ep-matrix elements per pool : 63000 ~= 492.19 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 16200 ~= 126.56 Kb (@ 8 bytes/ DP)
Reading selecq.fmt file.
We only need to compute 1728 q-points
Restart from tau_CB: 1728/ 1728
Restart from tau: 1728/ 1728
Valence band maximum = 6.302837 eV
Conduction band minimum = 7.610954 eV
Valence band maximum = 6.302835 eV
Conduction band minimum = 7.610951 eV
Temperature 300.000 K
Mobility VB Fermi level = 6.841096 eV
Mobility CB Fermi level = 7.107124 eV
Mobility VB Fermi level = 6.841093 eV
Mobility CB Fermi level = 7.107122 eV
Temperature 350.000 K
Mobility VB Fermi level = 6.935694 eV
Mobility CB Fermi level = 7.022716 eV
Mobility VB Fermi level = 6.935690 eV
Mobility CB Fermi level = 7.022713 eV
Temperature 400.000 K
Mobility VB Fermi level = 7.030724 eV
Mobility CB Fermi level = 6.938081 eV
Mobility VB Fermi level = 7.030720 eV
Mobility CB Fermi level = 6.938079 eV
Temperature 450.000 K
Mobility VB Fermi level = 7.126114 eV
Mobility CB Fermi level = 6.853220 eV
Mobility VB Fermi level = 7.126111 eV
Mobility CB Fermi level = 6.853218 eV
Temperature 500.000 K
Mobility VB Fermi level = 7.221813 eV
Mobility CB Fermi level = 6.768139 eV
Mobility VB Fermi level = 7.221809 eV
Mobility CB Fermi level = 6.768137 eV
Temperature 300.000 K
Average over degenerate eigenstates is performed
Average over degenerate eigenstates in CB is performed
@ -215,62 +214,62 @@
Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs]
===================================================================
300.000 6.8411 0.100000E+14 0.160078E+03 x-axis
0.219453E+03 y-axis
0.220779E+03 z-axis
0.200103E+03 avg
350.000 6.9357 0.999996E+13 0.115356E+03 x-axis
0.156128E+03 y-axis
0.158143E+03 z-axis
0.143209E+03 avg
400.000 7.0307 0.100000E+14 0.870596E+02 x-axis
0.116338E+03 y-axis
0.119390E+03 z-axis
0.107596E+03 avg
450.000 7.1261 0.100000E+14 0.680942E+02 x-axis
0.899716E+02 y-axis
0.938253E+02 z-axis
0.839637E+02 avg
500.000 7.2218 0.100000E+14 0.547719E+02 x-axis
0.716897E+02 y-axis
0.760553E+02 z-axis
0.675056E+02 avg
300.000 6.8411 0.100000E+14 0.160049E+03 x-axis
0.219417E+03 y-axis
0.220730E+03 z-axis
0.200065E+03 avg
350.000 6.9357 0.999997E+13 0.115336E+03 x-axis
0.156104E+03 y-axis
0.158109E+03 z-axis
0.143183E+03 avg
400.000 7.0307 0.100000E+14 0.870442E+02 x-axis
0.116320E+03 y-axis
0.119365E+03 z-axis
0.107576E+03 avg
450.000 7.1261 0.100000E+14 0.680824E+02 x-axis
0.899583E+02 y-axis
0.938064E+02 z-axis
0.839490E+02 avg
500.000 7.2218 0.100000E+14 0.547627E+02 x-axis
0.716795E+02 y-axis
0.760406E+02 z-axis
0.674943E+02 avg
===================================================================
Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs]
===================================================================
300.000 7.1071 0.999993E+13 0.207709E+04 x-axis
0.355035E+04 y-axis
0.355279E+04 z-axis
0.306008E+04 avg
350.000 7.0227 0.100000E+14 0.153036E+04 x-axis
0.261550E+04 y-axis
0.261857E+04 z-axis
0.225481E+04 avg
400.000 6.9381 0.999996E+13 0.115753E+04 x-axis
0.197798E+04 y-axis
0.198146E+04 z-axis
0.170566E+04 avg
450.000 6.8532 0.100000E+14 0.896114E+03 x-axis
0.153099E+04 y-axis
0.153468E+04 z-axis
0.132060E+04 avg
500.000 6.7681 0.100000E+14 0.708088E+03 x-axis
0.120949E+04 y-axis
300.000 7.1071 0.999993E+13 0.207706E+04 x-axis
0.355032E+04 y-axis
0.355278E+04 z-axis
0.306005E+04 avg
350.000 7.0227 0.100000E+14 0.153034E+04 x-axis
0.261547E+04 y-axis
0.261856E+04 z-axis
0.225479E+04 avg
400.000 6.9381 0.999995E+13 0.115751E+04 x-axis
0.197797E+04 y-axis
0.198145E+04 z-axis
0.170564E+04 avg
450.000 6.8532 0.100000E+14 0.896103E+03 x-axis
0.153098E+04 y-axis
0.153467E+04 z-axis
0.132059E+04 avg
500.000 6.7681 0.100000E+14 0.708079E+03 x-axis
0.120948E+04 y-axis
0.121324E+04 z-axis
0.104361E+04 avg
0.104360E+04 avg
Note: Mobility are sorted by ascending values and might not correspond
to the expected (x,y,z) axis.
Total time so far
SCAT : 0.02s CPU 0.02s WALL ( 1 calls)
SCAT : 0.02s CPU 0.05s WALL ( 1 calls)
MOB : 0.00s CPU 0.00s WALL ( 1 calls)
===================================================================
Memory usage: VmHWM = 25Mb
VmPeak = 303Mb
Memory usage: VmHWM = 79Mb
VmPeak = 419Mb
===================================================================
@ -283,17 +282,17 @@
Electron-Phonon interpolation
ephwann : 0.25s CPU 0.26s WALL ( 1 calls)
ep-interp : 0.06s CPU 0.06s WALL ( 1 calls)
ephwann : 0.15s CPU 0.23s WALL ( 1 calls)
ep-interp : 0.03s CPU 0.08s WALL ( 1 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 1 calls)
HamW2B : 0.03s CPU 0.03s WALL ( 420 calls)
HamW2B : 0.01s CPU 0.01s WALL ( 108 calls)
ephW2Bp : 0.00s CPU 0.01s WALL ( 1 calls)
ephW2B : 0.01s CPU 0.01s WALL ( 105 calls)
ephW2B : 0.00s CPU 0.00s WALL ( 27 calls)
Total program execution
EPW : 0.25s CPU 0.26s WALL
EPW : 0.15s CPU 0.24s WALL
Please consider citing:

172
test-suite/epw_mob/benchmark.out.git.inp=epw4.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.0.0 starts on 4Feb2019 at 17:34:56
Program EPW v.5.2.0 starts on 9Jul2020 at 18:51:54
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -37,9 +37,11 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
Fft bands division: nmany = 1
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
@ -57,7 +59,8 @@
number of atomic types = 0
kinetic-energy cut-off = 0.0000 Ry
charge density cut-off = 0.0000 Ry
Exchange-correlation = not set (-1 -1 -1 -1-1-1)
Exchange-correlation= not set
( -1 -1 -1 -1 -1 -1 -1)
celldm(1)= 0.00000 celldm(2)= 0.00000 celldm(3)= 0.00000
@ -90,15 +93,12 @@
EPW : 0.00s CPU 0.00s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Using si.ukk from disk
-------------------------------------------------------------------
Using kmap and kgmap from disk
Do not need to read .epb files; read .fmt files
@ -108,16 +108,16 @@
Number of WS vectors for phonons 19
Number of WS vectors for electron-phonon 19
Maximum number of cores for efficient parallelization 114
Results may improve by using use_ws == .true.
Results may improve by using use_ws == .TRUE.
Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
Reading interatomic force constants
IFC last -0.0032828
IFC last -0.0032824
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000291
Norm of the difference between old and new force-constants: 0.0000253
Imposed crystal ASR
Finished reading ifcs
@ -126,32 +126,32 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 13Mb
VmPeak = 272Mb
Memory usage: VmHWM = 68Mb
VmPeak = 387Mb
===================================================================
Using uniform q-mesh: 4 4 4
Size of q point mesh for interpolation: 64
Using uniform k-mesh: 8 8 8
Size of k point mesh for interpolation: 1024
Max number of k points per pool: 1024
Max number of k points per pool: 256
Fermi energy coarse grid = 0.000000 eV
Fermi energy coarse grid = 6.302835 eV
===================================================================
Fermi energy is read from the input file: Ef = 6.800000 eV
===================================================================
Applying a scissor shift of 0.70000 eV to the conduction states
Applying a scissor shift of 0.70000 eV to the CB 9
ibndmin = 3 ebndmin = 0.209
ibndmax = 16 ebndmax = 0.794
Number of ep-matrix elements per pool : 602112 ~= 4.59 Mb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 150528 ~= 1.15 Mb (@ 8 bytes/ DP)
A selecq.fmt file was found but re-created because selecqread == .false.
A selecq.fmt file was found but re-created because selecqread == .FALSE.
We only need to compute 64 q-points
@ -170,72 +170,72 @@
For the first Broadening we have:
Photon energy (eV), Imaginary dielectric function along x,y,z
0.050000 0.98034498035822E-13 0.98872255867597E-13 0.98553637092148E-13
0.100000 0.13182817256476E-12 0.13294661748128E-12 0.13296835484361E-12
0.150000 0.19969364386633E-12 0.20172513756456E-12 0.20114080113259E-12
0.200000 0.37007214353332E-12 0.37339010391597E-12 0.37331733128213E-12
0.250000 0.75320136517605E-12 0.75990045945324E-12 0.75992284033031E-12
0.300000 0.16291765109534E-11 0.16436246063003E-11 0.16439824466140E-11
0.350000 0.36595613156497E-11 0.36919404872603E-11 0.36934430592563E-11
0.400000 0.84487653882082E-11 0.85228518499250E-11 0.85280315802464E-11
0.450000 0.19824828858575E-10 0.19995354633585E-10 0.20010169338612E-10
0.500000 0.46673593002485E-10 0.47073425263232E-10 0.47113674711211E-10
0.550000 0.10983902845550E-09 0.11077918628625E-09 0.11088842867124E-09
0.600000 0.25785197847155E-09 0.26005263357279E-09 0.26034417056444E-09
0.650000 0.60269681880642E-09 0.60782631478706E-09 0.60858392412280E-09
0.700000 0.13997562035347E-08 0.14116378767005E-08 0.14135594981641E-08
0.750000 0.32250408686237E-08 0.32523460639152E-08 0.32571091692773E-08
0.800000 0.73616402287244E-08 0.74238021883297E-08 0.74353571703870E-08
0.850000 0.16631022532262E-07 0.16771060070322E-07 0.16798498609001E-07
0.900000 0.37153049129849E-07 0.37464929489051E-07 0.37528718043255E-07
0.950000 0.82014857514932E-07 0.82700979097429E-07 0.82846159847300E-07
1.000000 0.17879570289177E-06 0.18028567777563E-06 0.18060911413696E-06
1.050000 0.38474665563573E-06 0.38793861289934E-06 0.38864371649396E-06
1.100000 0.81689868605887E-06 0.82364091723979E-06 0.82514446790039E-06
1.150000 0.17107608899476E-05 0.17247959602056E-05 0.17279302352707E-05
1.200000 0.35327707477075E-05 0.35615519269194E-05 0.35679344458540E-05
1.250000 0.71919348532246E-05 0.72500546682052E-05 0.72627391236510E-05
1.300000 0.14431048515352E-04 0.14546584462986E-04 0.14571156593077E-04
1.350000 0.28536830307993E-04 0.28762856047775E-04 0.28809179574167E-04
1.400000 0.55605418694389E-04 0.56040459947564E-04 0.56125260494469E-04
1.450000 0.10675591412479E-03 0.10757954134333E-03 0.10772982500531E-03
1.500000 0.20192982100366E-03 0.20346325682078E-03 0.20371995611333E-03
1.550000 0.37628908271193E-03 0.37909614738956E-03 0.37951591571333E-03
1.600000 0.69078283171945E-03 0.69583430601887E-03 0.69648423097833E-03
1.650000 0.12492575851698E-02 0.12581926820965E-02 0.12591264933058E-02
1.700000 0.22256095901329E-02 0.22411420999699E-02 0.22423350396775E-02
1.750000 0.39059912094741E-02 0.39325250799115E-02 0.39337247310641E-02
1.800000 0.67530345291691E-02 0.67975736190499E-02 0.67979910528595E-02
1.850000 0.11501442323489E-01 0.11574900372854E-01 0.11572613945652E-01
1.900000 0.19297021059206E-01 0.19416057932732E-01 0.19406923647771E-01
1.950000 0.31894040731805E-01 0.32083565831181E-01 0.32059315629224E-01
2.000000 0.51928228219396E-01 0.52224716668227E-01 0.52169772694359E-01
2.050000 0.83283973244838E-01 0.83739729666018E-01 0.83626065666626E-01
2.100000 0.13157335804571E+00 0.13226183193368E+00 0.13204097734301E+00
2.150000 0.20474000696721E+00 0.20576221085519E+00 0.20535323627080E+00
2.200000 0.31379088070527E+00 0.31528289026873E+00 0.31455497008983E+00
2.250000 0.47364245436039E+00 0.47578388760513E+00 0.47453186384753E+00
2.300000 0.70404314550529E+00 0.70706644317833E+00 0.70497779454926E+00
2.350000 0.10305014184577E+01 0.10347017035121E+01 0.10313135559937E+01
2.400000 0.14851105280710E+01 0.14908558355926E+01 0.14855012434351E+01
2.450000 0.21071207619894E+01 0.21148625268871E+01 0.21066063018342E+01
2.500000 0.29430756819775E+01 0.29533595630485E+01 0.29409254881237E+01
2.550000 0.40463105722058E+01 0.40597879703237E+01 0.40414812773412E+01
2.600000 0.54756213972683E+01 0.54930623564097E+01 0.54666937338384E+01
2.650000 0.72929633683205E+01 0.73152718638859E+01 0.72780917136548E+01
2.700000 0.95601389111623E+01 0.95883717371734E+01 0.95370254908608E+01
2.750000 0.12334587639833E+02 0.12369978099459E+02 0.12300494596326E+02
2.800000 0.15664587194109E+02 0.15708574480333E+02 0.15616399117398E+02
2.850000 0.19584391130917E+02 0.19638655594843E+02 0.19518737663998E+02
2.900000 0.24110031961814E+02 0.24176535401805E+02 0.24023474416972E+02
2.950000 0.29236656338848E+02 0.29317685071094E+02 0.29125933992883E+02
3.000000 0.34938283847835E+02 0.35036490772321E+02 0.34800605350467E+02
0.050000 0.10926657381536E-02 0.10505939173814E-02 0.10710005658051E-02
0.100000 0.62260937940208E-03 0.59378518377474E-03 0.60717088706216E-03
0.150000 0.50815536545225E-03 0.48370446386427E-03 0.49492099227586E-03
0.200000 0.49043415349155E-03 0.46654812297541E-03 0.47741727575115E-03
0.250000 0.52128236661053E-03 0.49578881740524E-03 0.50729928907010E-03
0.300000 0.58800789891056E-03 0.55923551070845E-03 0.57211513952736E-03
0.350000 0.68863145420321E-03 0.65500321053471E-03 0.66990830611796E-03
0.400000 0.82581459788960E-03 0.78566866261825E-03 0.80325783231589E-03
0.450000 0.10049207684814E-02 0.95642076736475E-03 0.97738157162245E-03
0.500000 0.12333073991614E-02 0.11743987913741E-02 0.11994472319415E-02
0.550000 0.15200622304731E-02 0.14484612538115E-02 0.14783194057565E-02
0.600000 0.18759275517881E-02 0.17891398787269E-02 0.18244919033492E-02
0.650000 0.23133216752484E-02 0.22086916491159E-02 0.22501168962626E-02
0.700000 0.28464272662609E-02 0.27212191367335E-02 0.27691012930060E-02
0.750000 0.34913394129736E-02 0.33428506699566E-02 0.33972633554223E-02
0.800000 0.42662729309706E-02 0.40919772448848E-02 0.41525488471112E-02
0.850000 0.51918252150131E-02 0.49895390799763E-02 0.50553027096499E-02
0.900000 0.62912810546247E-02 0.60593444948438E-02 0.61285824403388E-02
0.950000 0.75909320470777E-02 0.73283902742080E-02 0.73984858003494E-02
1.000000 0.91203695026780E-02 0.88271398520025E-02 0.88944521165988E-02
1.050000 0.10912701755134E-01 0.10589709212494E-01 0.10649488908383E-01
1.100000 0.13004652279783E-01 0.12653917954396E-01 0.12700281495155E-01
1.150000 0.15436523868836E-01 0.15061194179879E-01 0.15087172377865E-01
1.200000 0.18252078748872E-01 0.17856388935309E-01 0.17854061781877E-01
1.250000 0.21498501057635E-01 0.21087674724557E-01 0.21048396648018E-01
1.300000 0.25226798423419E-01 0.24806894923475E-01 0.24721604075820E-01
1.350000 0.29493295428137E-01 0.29071028748554E-01 0.28930618124705E-01
1.400000 0.34363321055212E-01 0.33945887684196E-01 0.33741592766246E-01
1.450000 0.39918866438052E-01 0.39513836160671E-01 0.39237559265877E-01
1.500000 0.46272993307666E-01 0.45888337539342E-01 0.45532777148916E-01
1.550000 0.53595255713878E-01 0.53239615074685E-01 0.52797991195533E-01
1.600000 0.62154556377282E-01 0.61837885409993E-01 0.61302940194867E-01
1.650000 0.72388943445869E-01 0.72123717995724E-01 0.71485515293290E-01
1.700000 0.85016149322115E-01 0.84819381791457E-01 0.84061223660872E-01
1.750000 0.10120446621140E+00 0.10110084285624E+00 0.10019236564071E+00
1.800000 0.12283105652018E+00 0.12285758058674E+00 0.12174379980290E+00
1.850000 0.15286403162767E+00 0.15307660968310E+00 0.15166138089885E+00
1.900000 0.19591525236740E+00 0.19639767177396E+00 0.19451977543630E+00
1.950000 0.25902185739182E+00 0.25989753285921E+00 0.25729745195614E+00
2.000000 0.35272418083670E+00 0.35417085080960E+00 0.35044639308382E+00
2.050000 0.49251299943053E+00 0.49478017888631E+00 0.48932951836985E+00
2.100000 0.70071564781115E+00 0.70414405012325E+00 0.69609564374408E+00
2.150000 0.10088728786240E+01 0.10139141853648E+01 0.10020444490985E+01
2.200000 0.14606200034489E+01 0.14678543094693E+01 0.14504959407768E+01
2.250000 0.21150205886139E+01 0.21251676657428E+01 0.21001139966531E+01
2.300000 0.30502044423709E+01 0.30641238146590E+01 0.30285373557205E+01
2.350000 0.43670337724693E+01 0.43857077334500E+01 0.43360437495354E+01
2.400000 0.61923693821428E+01 0.62168628436186E+01 0.61488208726144E+01
2.450000 0.86813498191750E+01 0.87127416421025E+01 0.86212587256926E+01
2.500000 0.12017959621890E+02 0.12057242213253E+02 0.11936540671765E+02
2.550000 0.16413088978345E+02 0.16461036723648E+02 0.16304736149752E+02
2.600000 0.22099324970368E+02 0.22156337606998E+02 0.21957635266725E+02
2.650000 0.29321912900099E+02 0.29387847047370E+02 0.29139763401302E+02
2.700000 0.38325721575282E+02 0.38399731807732E+02 0.38095409256215E+02
2.750000 0.49338647947516E+02 0.49419067149368E+02 0.49052101693318E+02
2.800000 0.62552670328735E+02 0.62636966385823E+02 0.62201745311280E+02
2.850000 0.78104617645310E+02 0.78189468363764E+02 0.77681483941303E+02
2.900000 0.96059521024886E+02 0.96141049974242E+02 0.95557160783261E+02
2.950000 0.11639996582521E+03 0.11647417715983E+03 0.11581279553299E+03
3.000000 0.13902496373320E+03 0.13908840285628E+03 0.13834959861314E+03
Values with other broadening are reported in the files epsilon2_indabs.dat
===================================================================
Memory usage: VmHWM = 43Mb
VmPeak = 321Mb
Memory usage: VmHWM = 84Mb
VmPeak = 423Mb
===================================================================
@ -246,23 +246,21 @@
Electron-Phonon interpolation
ephwann : 50.16s CPU 50.63s WALL ( 1 calls)
ep-interp : 49.81s CPU 50.27s WALL ( 64 calls)
ephwann : 57.72s CPU 58.25s WALL ( 1 calls)
ep-interp : 57.59s CPU 58.08s WALL ( 64 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 64 calls)
HamW2B : 4.87s CPU 4.92s WALL ( 67072 calls)
ephW2Bp : 0.22s CPU 0.52s WALL ( 64 calls)
HamW2B : 1.05s CPU 1.07s WALL ( 16768 calls)
ephW2Bp : 1.51s CPU 1.80s WALL ( 64 calls)
ephW2B : 0.95s CPU 0.97s WALL ( 8096 calls)
Total program execution
EPW : 50.16s CPU 50.63s WALL
EPW : 57.73s CPU 58.26s WALL
Please consider citing:
S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
In addition, if you used anisotropic Eliashberg superconductivity please cite:
E. R. Margine and F. Giustino, Phys. Rev. B 87, 024505 (2013)
if you used transport properties (scattering rates, mobility) please cite:
S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)

669
test-suite/epw_mob_ibte/benchmark.out.git.inp=epw1.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.1.0 starts on 25Mar2019 at 11:25:35
Program EPW v.5.2.0 starts on 9Jul2020 at 18:53:11
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -37,15 +37,19 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
Fft bands division: nmany = 1
Reading xml data from directory:
Reading data from directory:
./si.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
@ -55,6 +59,7 @@
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 151 151 61 1139 1139 331
Reading collected, re-writing distributed wavefunctions
--
@ -65,7 +70,8 @@
number of atomic types = 1
kinetic-energy cut-off = 10.0000 Ry
charge density cut-off = 40.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 10.26200 celldm(2)= 0.00000 celldm(3)= 0.00000
@ -325,11 +331,10 @@
l(4) = 1
l(5) = 2
l(6) = 2
EPW : 0.24s CPU 0.24s WALL
EPW : 0.25s CPU 0.35s WALL
EPW : 0.31s CPU 0.31s WALL
EPW : 0.26s CPU 0.36s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 6 x 6 x 6 electronic grid
-------------------------------------------------------------------
@ -361,461 +366,137 @@
- All neighbours are found
AMN
k points = 216 in 1 pools
1 of 216 on ionode
2 of 216 on ionode
3 of 216 on ionode
4 of 216 on ionode
5 of 216 on ionode
6 of 216 on ionode
7 of 216 on ionode
8 of 216 on ionode
9 of 216 on ionode
10 of 216 on ionode
11 of 216 on ionode
12 of 216 on ionode
13 of 216 on ionode
14 of 216 on ionode
15 of 216 on ionode
16 of 216 on ionode
17 of 216 on ionode
18 of 216 on ionode
19 of 216 on ionode
20 of 216 on ionode
21 of 216 on ionode
22 of 216 on ionode
23 of 216 on ionode
24 of 216 on ionode
25 of 216 on ionode
26 of 216 on ionode
27 of 216 on ionode
28 of 216 on ionode
29 of 216 on ionode
30 of 216 on ionode
31 of 216 on ionode
32 of 216 on ionode
33 of 216 on ionode
34 of 216 on ionode
35 of 216 on ionode
36 of 216 on ionode
37 of 216 on ionode
38 of 216 on ionode
39 of 216 on ionode
40 of 216 on ionode
41 of 216 on ionode
42 of 216 on ionode
43 of 216 on ionode
44 of 216 on ionode
45 of 216 on ionode
46 of 216 on ionode
47 of 216 on ionode
48 of 216 on ionode
49 of 216 on ionode
50 of 216 on ionode
51 of 216 on ionode
52 of 216 on ionode
53 of 216 on ionode
54 of 216 on ionode
55 of 216 on ionode
56 of 216 on ionode
57 of 216 on ionode
58 of 216 on ionode
59 of 216 on ionode
60 of 216 on ionode
61 of 216 on ionode
62 of 216 on ionode
63 of 216 on ionode
64 of 216 on ionode
65 of 216 on ionode
66 of 216 on ionode
67 of 216 on ionode
68 of 216 on ionode
69 of 216 on ionode
70 of 216 on ionode
71 of 216 on ionode
72 of 216 on ionode
73 of 216 on ionode
74 of 216 on ionode
75 of 216 on ionode
76 of 216 on ionode
77 of 216 on ionode
78 of 216 on ionode
79 of 216 on ionode
80 of 216 on ionode
81 of 216 on ionode
82 of 216 on ionode
83 of 216 on ionode
84 of 216 on ionode
85 of 216 on ionode
86 of 216 on ionode
87 of 216 on ionode
88 of 216 on ionode
89 of 216 on ionode
90 of 216 on ionode
91 of 216 on ionode
92 of 216 on ionode
93 of 216 on ionode
94 of 216 on ionode
95 of 216 on ionode
96 of 216 on ionode
97 of 216 on ionode
98 of 216 on ionode
99 of 216 on ionode
100 of 216 on ionode
101 of 216 on ionode
102 of 216 on ionode
103 of 216 on ionode
104 of 216 on ionode
105 of 216 on ionode
106 of 216 on ionode
107 of 216 on ionode
108 of 216 on ionode
109 of 216 on ionode
110 of 216 on ionode
111 of 216 on ionode
112 of 216 on ionode
113 of 216 on ionode
114 of 216 on ionode
115 of 216 on ionode
116 of 216 on ionode
117 of 216 on ionode
118 of 216 on ionode
119 of 216 on ionode
120 of 216 on ionode
121 of 216 on ionode
122 of 216 on ionode
123 of 216 on ionode
124 of 216 on ionode
125 of 216 on ionode
126 of 216 on ionode
127 of 216 on ionode
128 of 216 on ionode
129 of 216 on ionode
130 of 216 on ionode
131 of 216 on ionode
132 of 216 on ionode
133 of 216 on ionode
134 of 216 on ionode
135 of 216 on ionode
136 of 216 on ionode
137 of 216 on ionode
138 of 216 on ionode
139 of 216 on ionode
140 of 216 on ionode
141 of 216 on ionode
142 of 216 on ionode
143 of 216 on ionode
144 of 216 on ionode
145 of 216 on ionode
146 of 216 on ionode
147 of 216 on ionode
148 of 216 on ionode
149 of 216 on ionode
150 of 216 on ionode
151 of 216 on ionode
152 of 216 on ionode
153 of 216 on ionode
154 of 216 on ionode
155 of 216 on ionode
156 of 216 on ionode
157 of 216 on ionode
158 of 216 on ionode
159 of 216 on ionode
160 of 216 on ionode
161 of 216 on ionode
162 of 216 on ionode
163 of 216 on ionode
164 of 216 on ionode
165 of 216 on ionode
166 of 216 on ionode
167 of 216 on ionode
168 of 216 on ionode
169 of 216 on ionode
170 of 216 on ionode
171 of 216 on ionode
172 of 216 on ionode
173 of 216 on ionode
174 of 216 on ionode
175 of 216 on ionode
176 of 216 on ionode
177 of 216 on ionode
178 of 216 on ionode
179 of 216 on ionode
180 of 216 on ionode
181 of 216 on ionode
182 of 216 on ionode
183 of 216 on ionode
184 of 216 on ionode
185 of 216 on ionode
186 of 216 on ionode
187 of 216 on ionode
188 of 216 on ionode
189 of 216 on ionode
190 of 216 on ionode
191 of 216 on ionode
192 of 216 on ionode
193 of 216 on ionode
194 of 216 on ionode
195 of 216 on ionode
196 of 216 on ionode
197 of 216 on ionode
198 of 216 on ionode
199 of 216 on ionode
200 of 216 on ionode
201 of 216 on ionode
202 of 216 on ionode
203 of 216 on ionode
204 of 216 on ionode
205 of 216 on ionode
206 of 216 on ionode
207 of 216 on ionode
208 of 216 on ionode
209 of 216 on ionode
210 of 216 on ionode
211 of 216 on ionode
212 of 216 on ionode
213 of 216 on ionode
214 of 216 on ionode
215 of 216 on ionode
216 of 216 on ionode
k points = 216 in 4 pools
1 of 54 on ionode
2 of 54 on ionode
3 of 54 on ionode
4 of 54 on ionode
5 of 54 on ionode
6 of 54 on ionode
7 of 54 on ionode
8 of 54 on ionode
9 of 54 on ionode
10 of 54 on ionode
11 of 54 on ionode
12 of 54 on ionode
13 of 54 on ionode
14 of 54 on ionode
15 of 54 on ionode
16 of 54 on ionode
17 of 54 on ionode
18 of 54 on ionode
19 of 54 on ionode
20 of 54 on ionode
21 of 54 on ionode
22 of 54 on ionode
23 of 54 on ionode
24 of 54 on ionode
25 of 54 on ionode
26 of 54 on ionode
27 of 54 on ionode
28 of 54 on ionode
29 of 54 on ionode
30 of 54 on ionode
31 of 54 on ionode
32 of 54 on ionode
33 of 54 on ionode
34 of 54 on ionode
35 of 54 on ionode
36 of 54 on ionode
37 of 54 on ionode
38 of 54 on ionode
39 of 54 on ionode
40 of 54 on ionode
41 of 54 on ionode
42 of 54 on ionode
43 of 54 on ionode
44 of 54 on ionode
45 of 54 on ionode
46 of 54 on ionode
47 of 54 on ionode
48 of 54 on ionode
49 of 54 on ionode
50 of 54 on ionode
51 of 54 on ionode
52 of 54 on ionode
53 of 54 on ionode
54 of 54 on ionode
AMN calculated
MMN
k points = 216 in 1 pools
1 of 216 on ionode
2 of 216 on ionode
3 of 216 on ionode
4 of 216 on ionode
5 of 216 on ionode
6 of 216 on ionode
7 of 216 on ionode
8 of 216 on ionode
9 of 216 on ionode
10 of 216 on ionode
11 of 216 on ionode
12 of 216 on ionode
13 of 216 on ionode
14 of 216 on ionode
15 of 216 on ionode
16 of 216 on ionode
17 of 216 on ionode
18 of 216 on ionode
19 of 216 on ionode
20 of 216 on ionode
21 of 216 on ionode
22 of 216 on ionode
23 of 216 on ionode
24 of 216 on ionode
25 of 216 on ionode
26 of 216 on ionode
27 of 216 on ionode
28 of 216 on ionode
29 of 216 on ionode
30 of 216 on ionode
31 of 216 on ionode
32 of 216 on ionode
33 of 216 on ionode
34 of 216 on ionode
35 of 216 on ionode
36 of 216 on ionode
37 of 216 on ionode
38 of 216 on ionode
39 of 216 on ionode
40 of 216 on ionode
41 of 216 on ionode
42 of 216 on ionode
43 of 216 on ionode
44 of 216 on ionode
45 of 216 on ionode
46 of 216 on ionode
47 of 216 on ionode
48 of 216 on ionode
49 of 216 on ionode
50 of 216 on ionode
51 of 216 on ionode
52 of 216 on ionode
53 of 216 on ionode
54 of 216 on ionode
55 of 216 on ionode
56 of 216 on ionode
57 of 216 on ionode
58 of 216 on ionode
59 of 216 on ionode
60 of 216 on ionode
61 of 216 on ionode
62 of 216 on ionode
63 of 216 on ionode
64 of 216 on ionode
65 of 216 on ionode
66 of 216 on ionode
67 of 216 on ionode
68 of 216 on ionode
69 of 216 on ionode
70 of 216 on ionode
71 of 216 on ionode
72 of 216 on ionode
73 of 216 on ionode
74 of 216 on ionode
75 of 216 on ionode
76 of 216 on ionode
77 of 216 on ionode
78 of 216 on ionode
79 of 216 on ionode
80 of 216 on ionode
81 of 216 on ionode
82 of 216 on ionode
83 of 216 on ionode
84 of 216 on ionode
85 of 216 on ionode
86 of 216 on ionode
87 of 216 on ionode
88 of 216 on ionode
89 of 216 on ionode
90 of 216 on ionode
91 of 216 on ionode
92 of 216 on ionode
93 of 216 on ionode
94 of 216 on ionode
95 of 216 on ionode
96 of 216 on ionode
97 of 216 on ionode
98 of 216 on ionode
99 of 216 on ionode
100 of 216 on ionode
101 of 216 on ionode
102 of 216 on ionode
103 of 216 on ionode
104 of 216 on ionode
105 of 216 on ionode
106 of 216 on ionode
107 of 216 on ionode
108 of 216 on ionode
109 of 216 on ionode
110 of 216 on ionode
111 of 216 on ionode
112 of 216 on ionode
113 of 216 on ionode
114 of 216 on ionode
115 of 216 on ionode
116 of 216 on ionode
117 of 216 on ionode
118 of 216 on ionode
119 of 216 on ionode
120 of 216 on ionode
121 of 216 on ionode
122 of 216 on ionode
123 of 216 on ionode
124 of 216 on ionode
125 of 216 on ionode
126 of 216 on ionode
127 of 216 on ionode
128 of 216 on ionode
129 of 216 on ionode
130 of 216 on ionode
131 of 216 on ionode
132 of 216 on ionode
133 of 216 on ionode
134 of 216 on ionode
135 of 216 on ionode
136 of 216 on ionode
137 of 216 on ionode
138 of 216 on ionode
139 of 216 on ionode
140 of 216 on ionode
141 of 216 on ionode
142 of 216 on ionode
143 of 216 on ionode
144 of 216 on ionode
145 of 216 on ionode
146 of 216 on ionode
147 of 216 on ionode
148 of 216 on ionode
149 of 216 on ionode
150 of 216 on ionode
151 of 216 on ionode
152 of 216 on ionode
153 of 216 on ionode
154 of 216 on ionode
155 of 216 on ionode
156 of 216 on ionode
157 of 216 on ionode
158 of 216 on ionode
159 of 216 on ionode
160 of 216 on ionode
161 of 216 on ionode
162 of 216 on ionode
163 of 216 on ionode
164 of 216 on ionode
165 of 216 on ionode
166 of 216 on ionode
167 of 216 on ionode
168 of 216 on ionode
169 of 216 on ionode
170 of 216 on ionode
171 of 216 on ionode
172 of 216 on ionode
173 of 216 on ionode
174 of 216 on ionode
175 of 216 on ionode
176 of 216 on ionode
177 of 216 on ionode
178 of 216 on ionode
179 of 216 on ionode
180 of 216 on ionode
181 of 216 on ionode
182 of 216 on ionode
183 of 216 on ionode
184 of 216 on ionode
185 of 216 on ionode
186 of 216 on ionode
187 of 216 on ionode
188 of 216 on ionode
189 of 216 on ionode
190 of 216 on ionode
191 of 216 on ionode
192 of 216 on ionode
193 of 216 on ionode
194 of 216 on ionode
195 of 216 on ionode
196 of 216 on ionode
197 of 216 on ionode
198 of 216 on ionode
199 of 216 on ionode
200 of 216 on ionode
201 of 216 on ionode
202 of 216 on ionode
203 of 216 on ionode
204 of 216 on ionode
205 of 216 on ionode
206 of 216 on ionode
207 of 216 on ionode
208 of 216 on ionode
209 of 216 on ionode
210 of 216 on ionode
211 of 216 on ionode
212 of 216 on ionode
213 of 216 on ionode
214 of 216 on ionode
215 of 216 on ionode
216 of 216 on ionode
k points = 216 in 4 pools
1 of 54 on ionode
2 of 54 on ionode
3 of 54 on ionode
4 of 54 on ionode
5 of 54 on ionode
6 of 54 on ionode
7 of 54 on ionode
8 of 54 on ionode
9 of 54 on ionode
10 of 54 on ionode
11 of 54 on ionode
12 of 54 on ionode
13 of 54 on ionode
14 of 54 on ionode
15 of 54 on ionode
16 of 54 on ionode
17 of 54 on ionode
18 of 54 on ionode
19 of 54 on ionode
20 of 54 on ionode
21 of 54 on ionode
22 of 54 on ionode
23 of 54 on ionode
24 of 54 on ionode
25 of 54 on ionode
26 of 54 on ionode
27 of 54 on ionode
28 of 54 on ionode
29 of 54 on ionode
30 of 54 on ionode
31 of 54 on ionode
32 of 54 on ionode
33 of 54 on ionode
34 of 54 on ionode
35 of 54 on ionode
36 of 54 on ionode
37 of 54 on ionode
38 of 54 on ionode
39 of 54 on ionode
40 of 54 on ionode
41 of 54 on ionode
42 of 54 on ionode
43 of 54 on ionode
44 of 54 on ionode
45 of 54 on ionode
46 of 54 on ionode
47 of 54 on ionode
48 of 54 on ionode
49 of 54 on ionode
50 of 54 on ionode
51 of 54 on ionode
52 of 54 on ionode
53 of 54 on ionode
54 of 54 on ionode
MMN calculated
Running Wannier90
Wannier Function centers (cartesian, alat) and spreads (ang):
( 0.04064 0.04064 0.04064) : 2.52567
( 0.04064 -0.04064 -0.04064) : 2.52567
( -0.04064 0.04064 -0.04064) : 2.52567
( -0.04064 -0.04064 0.04064) : 2.52567
( 0.33426 0.33426 0.33426) : 2.12918
( 0.33426 0.16574 0.16574) : 2.12918
( 0.16574 0.33426 0.16574) : 2.12918
( 0.16574 0.16574 0.33426) : 2.12918
( 0.04064 0.04064 0.04064) : 2.52564
( 0.04064 -0.04064 -0.04064) : 2.52564
( -0.04064 0.04064 -0.04064) : 2.52564
( -0.04064 -0.04064 0.04064) : 2.52564
( 0.33426 0.33426 0.33426) : 2.12921
( 0.33426 0.16574 0.16574) : 2.12921
( 0.16574 0.33426 0.16574) : 2.12921
( 0.16574 0.16574 0.33426) : 2.12921
-------------------------------------------------------------------
WANNIER : 11.15s CPU 11.20s WALL ( 1 calls)
WANNIER : 2.32s CPU 4.22s WALL ( 1 calls)
-------------------------------------------------------------------
Dipole matrix elements calculated
@ -824,14 +505,14 @@
Calculating kgmap
Progress kgmap: ########################################
kmaps : 0.04s CPU 0.05s WALL ( 1 calls)
kmaps : 0.00s CPU 0.03s WALL ( 1 calls)
Reading interatomic force constants
Read Z* and epsilon
IFC last -0.0026119
IFC last -0.0026124
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000020
Norm of the difference between old and new force-constants: 0.0000073
Imposed crystal ASR
Finished reading ifcs
@ -908,39 +589,37 @@
Number of WS vectors for phonons 19
Number of WS vectors for electron-phonon 19
Maximum number of cores for efficient parallelization 114
Results may improve by using use_ws == .true.
Results may improve by using use_ws == .TRUE.
Bloch2wane: 1 / 8
Bloch2wane: 2 / 8
Bloch2wane: 3 / 8
Bloch2wane: 4 / 8
Bloch2wane: 5 / 8
Bloch2wane: 6 / 8
Bloch2wane: 7 / 8
Bloch2wane: 8 / 8
Bloch2wanp: 1 / 5
Bloch2wanp: 2 / 5
Bloch2wanp: 3 / 5
Bloch2wanp: 4 / 5
Bloch2wanp: 5 / 5
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
Reading interatomic force constants
Read Z* and epsilon
IFC last -0.0026119
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000020
Imposed crystal ASR
Finished reading ifcs
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 64Mb
VmPeak = 332Mb
Memory usage: VmHWM = 110Mb
VmPeak = 453Mb
===================================================================
Using q-mesh file: ./LGX.txt
Size of q point mesh for interpolation: 100
Using k-mesh file: ./LGX.txt
Size of k point mesh for interpolation: 200
Max number of k points per pool: 200
Max number of k points per pool: 50
Fermi energy coarse grid = 0.000000 eV
Fermi energy coarse grid = 6.255484 eV
===================================================================
@ -948,52 +627,50 @@
===================================================================
ibndmin = 1 ebndmin = -0.137
ibndmax = 2 ebndmax = 0.147
ibndmin = 2 ebndmin = 0.313
ibndmax = 6 ebndmax = 0.606
Number of ep-matrix elements per pool : 2400 ~= 18.75 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 3750 ~= 29.30 Kb (@ 8 bytes/ DP)
Number selected, total 100 100
We only need to compute 100 q-points
Progression iq (fine) = 100/ 100
===================================================================
Memory usage: VmHWM = 64Mb
VmPeak = 332Mb
Memory usage: VmHWM = 110Mb
VmPeak = 453Mb
===================================================================
Unfolding on the coarse grid
elphon_wrap : 14.34s CPU 14.74s WALL ( 1 calls)
elphon_wrap : 5.49s CPU 7.83s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 0.17s CPU 0.17s WALL ( 9 calls)
set_drhoc : 0.04s CPU 0.04s WALL ( 9 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls)
init_us_1 : 0.00s CPU 0.01s WALL ( 2 calls)
Electron-Phonon interpolation
ephwann : 2.59s CPU 2.95s WALL ( 1 calls)
ep-interp : 1.54s CPU 1.85s WALL ( 100 calls)
ephwann : 1.04s CPU 1.77s WALL ( 1 calls)
ep-interp : 0.62s CPU 0.77s WALL ( 100 calls)
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
Ham: step 2 : 0.03s CPU 0.03s WALL ( 1 calls)
ep: step 1 : 0.01s CPU 0.01s WALL ( 48 calls)
ep: step 2 : 0.47s CPU 0.47s WALL ( 48 calls)
Ham: step 2 : 0.00s CPU 0.01s WALL ( 1 calls)
ep: step 1 : 0.00s CPU 0.00s WALL ( 48 calls)
ep: step 2 : 0.92s CPU 1.63s WALL ( 1 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 100 calls)
HamW2B : 0.44s CPU 0.45s WALL ( 20791 calls)
ephW2Bp : 0.22s CPU 0.51s WALL ( 100 calls)
HamW2B : 0.11s CPU 0.11s WALL ( 5175 calls)
ephW2Bp : 0.15s CPU 0.28s WALL ( 100 calls)
ephW2B : 0.18s CPU 0.19s WALL ( 2500 calls)
Total program execution
EPW : 28.39s CPU 29.20s WALL
EPW : 9.12s CPU 14.18s WALL
Please consider citing:
S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
In addition, if you used anisotropic Eliashberg superconductivity please cite:
E. R. Margine and F. Giustino, Phys. Rev. B 87, 024505 (2013)
if you used transport properties (scattering rates, mobility) please cite:
S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)

135
test-suite/epw_mob_ibte/benchmark.out.git.inp=epw2.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 14Sep2019 at 16: 5:10
Program EPW v.5.2.0 starts on 9Jul2020 at 18:53:26
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -37,9 +37,11 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
Fft bands division: nmany = 1
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
@ -91,15 +93,12 @@
EPW : 0.00s CPU 0.00s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Using si.ukk from disk
-------------------------------------------------------------------
Using kmap and kgmap from disk
Do not need to read .epb files; read .fmt files
@ -117,9 +116,9 @@
Reading interatomic force constants
Read Z* and epsilon
IFC last -0.0026121
IFC last -0.0026124
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000015
Norm of the difference between old and new force-constants: 0.0000073
Imposed crystal ASR
Finished reading ifcs
@ -128,30 +127,28 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 12Mb
VmPeak = 273Mb
Memory usage: VmHWM = 54Mb
VmPeak = 387Mb
===================================================================
Using uniform q-mesh: 7 7 7
Size of q point mesh for interpolation: 343
Using uniform k-mesh: 7 7 7
Size of k point mesh for interpolation: 686
Max number of k points per pool: 686
Max number of k points per pool: 172
Fermi energy coarse grid = 0.000000 eV
Fermi energy coarse grid = 6.255484 eV
Fermi energy is calculated from the fine k-mesh: Ef = 6.339674 eV
Warning: check if difference with Fermi level fine grid makes sense
Fermi energy is calculated from the fine k-mesh: Ef = 6.339672 eV
===================================================================
Applying a scissor shift of 0.70000 eV to the conduction states
Applying a scissor shift of 0.70000 eV to the CB 5
ibndmin = 2 ebndmin = 0.189
ibndmax = 7 ebndmax = 0.757
Number of ep-matrix elements per pool : 74088 ~= 578.81 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 18576 ~= 145.12 Kb (@ 8 bytes/ DP)
A selecq.fmt file was found but re-created because selecqread == .FALSE.
Number selected, total 50 50
@ -162,27 +159,29 @@
Number selected, total 300 300
We only need to compute 343 q-points
Valence band maximum = 6.255486 eV
Valence band maximum = 6.255484 eV
Conduction band minimum = 7.660801 eV
Temperature 400.000 K
Mobility VB Fermi level = 6.861901 eV
Mobility CB Fermi level = 7.030496 eV
Mobility VB Fermi level = 6.861898 eV
Mobility CB Fermi level = 7.030498 eV
Temperature 500.000 K
Mobility VB Fermi level = 7.013557 eV
Mobility CB Fermi level = 6.872900 eV
Mobility VB Fermi level = 7.013554 eV
Mobility CB Fermi level = 6.872901 eV
===================================================================
Scattering rate for IBTE
===================================================================
Restart and restart_freq inputs deactivated (restart point at every q-points).
Restart and restart_step inputs deactivated (restart point at every q-points).
No intermediate mobility will be shown.
Fermi Surface thickness = 4.000000 eV
This is computed with respect to the fine Fermi level 6.339674 eV
Only states between 2.339674 eV and 10.339674 eV will be included
This is computed with respect to the fine Fermi level 6.339672 eV
Only states between 2.339672 eV and 10.339672 eV will be included
Save matrix elements larger than threshold: 0.236107215342E-22
Progression iq (fine) = 50/ 343
Progression iq (fine) = 100/ 343
@ -190,88 +189,84 @@
Progression iq (fine) = 200/ 343
Progression iq (fine) = 250/ 343
Progression iq (fine) = 300/ 343
400.000 7.0305 0.999999E+13
500.000 6.8729 0.999998E+13
400.000 7.0305 0.100001E+14
500.000 6.8729 0.999999E+13
epmatkqread automatically changed to .TRUE. as all scattering have been computed.
===================================================================
Memory usage: VmHWM = 23Mb
VmPeak = 301Mb
Memory usage: VmHWM = 65Mb
VmPeak = 512Mb
===================================================================
Number of elements per core 8450
Number of elements per core 2113
=============================================================================================
BTE in the self-energy relaxation time approximation (SERTA)
=============================================================================================
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 -0.73018E-10 0.503304E+02 0.885588E+01 0.885587E+01
0.885588E+01 0.503304E+02 0.885587E+01
0.885587E+01 0.885587E+01 0.503304E+02
500.000 6.8729 0.10000E+14 -0.47035E-10 0.341908E+02 0.600757E+01 0.600757E+01
0.600757E+01 0.341908E+02 0.600757E+01
0.600757E+01 0.600757E+01 0.341908E+02
400.000 7.0305 0.10000E+14 0.23667E-09 0.503301E+02 0.885593E+01 0.885593E+01
0.885593E+01 0.503301E+02 0.885593E+01
0.885593E+01 0.885593E+01 0.503301E+02
500.000 6.8729 0.10000E+14 0.13024E-09 0.341906E+02 0.600760E+01 0.600761E+01
0.600760E+01 0.341905E+02 0.600761E+01
0.600761E+01 0.600761E+01 0.341906E+02
=============================================================================================
Start solving iterative Boltzmann Transport Equation
=============================================================================================
Iteration number: 1
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 -0.17801E-09 0.424729E+02 0.613680E+01 0.613679E+01
0.613680E+01 0.424729E+02 0.613680E+01
0.613679E+01 0.613680E+01 0.424729E+02
500.000 6.8729 0.10000E+14 -0.11670E-09 0.289238E+02 0.415389E+01 0.415389E+01
0.415389E+01 0.289238E+02 0.415389E+01
0.415389E+01 0.415389E+01 0.289238E+02
0.424729E+02 Max error
400.000 7.0305 0.10000E+14 0.37225E-09 0.424726E+02 0.613684E+01 0.613684E+01
0.613684E+01 0.424726E+02 0.613684E+01
0.613684E+01 0.613684E+01 0.424726E+02
500.000 6.8729 0.10000E+14 0.19818E-09 0.289236E+02 0.415392E+01 0.415392E+01
0.415392E+01 0.289236E+02 0.415392E+01
0.415392E+01 0.415392E+01 0.289237E+02
0.424726E+02 Max error
Iteration number: 2
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 -0.27674E-09 0.437633E+02 0.679062E+01 0.679061E+01
0.679062E+01 0.437633E+02 0.679061E+01
0.679061E+01 0.679061E+01 0.437633E+02
500.000 6.8729 0.10000E+14 -0.18198E-09 0.297806E+02 0.459720E+01 0.459720E+01
0.459720E+01 0.297806E+02 0.459720E+01
0.459720E+01 0.459720E+01 0.297806E+02
400.000 7.0305 0.10000E+14 0.52758E-09 0.437630E+02 0.679066E+01 0.679066E+01
0.679066E+01 0.437630E+02 0.679066E+01
0.679066E+01 0.679066E+01 0.437630E+02
500.000 6.8729 0.10000E+14 0.27821E-09 0.297804E+02 0.459723E+01 0.459723E+01
0.459723E+01 0.297804E+02 0.459723E+01
0.459723E+01 0.459723E+01 0.297804E+02
0.129045E+01 Max error
Iteration number: 3
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 -0.37670E-09 0.435415E+02 0.664768E+01 0.664767E+01
0.664768E+01 0.435415E+02 0.664768E+01
0.664767E+01 0.664768E+01 0.435415E+02
500.000 6.8729 0.10000E+14 -0.24810E-09 0.296343E+02 0.450100E+01 0.450100E+01
0.450100E+01 0.296343E+02 0.450100E+01
0.450100E+01 0.450100E+01 0.296343E+02
0.221814E+00 Max error
400.000 7.0305 0.10000E+14 0.67905E-09 0.435412E+02 0.664772E+01 0.664772E+01
0.664772E+01 0.435412E+02 0.664772E+01
0.664772E+01 0.664772E+01 0.435412E+02
500.000 6.8729 0.10000E+14 0.35589E-09 0.296341E+02 0.450103E+01 0.450103E+01
0.450103E+01 0.296341E+02 0.450103E+01
0.450103E+01 0.450103E+01 0.296341E+02
0.221813E+00 Max error
Iteration number: 4
=============================================================================================
The iteration reached the maximum but did not converge.
=============================================================================================
@ -286,18 +281,18 @@
Electron-Phonon interpolation
ephwann : 26.41s CPU 27.98s WALL ( 1 calls)
ep-interp : 26.14s CPU 27.70s WALL ( 343 calls)
ephwann : 7.94s CPU 10.50s WALL ( 1 calls)
ep-interp : 7.77s CPU 10.27s WALL ( 343 calls)
DynW2B : 0.01s CPU 0.01s WALL ( 343 calls)
HamW2B : 5.60s CPU 5.77s WALL ( 236327 calls)
ephW2Bp : 0.79s CPU 1.71s WALL ( 343 calls)
ephW2B : 5.71s CPU 5.86s WALL ( 117649 calls)
print_ibte : 3.87s CPU 3.96s WALL ( 343 calls)
HamW2B : 1.42s CPU 1.47s WALL ( 59254 calls)
ephW2Bp : 0.47s CPU 1.01s WALL ( 343 calls)
ephW2B : 2.10s CPU 2.17s WALL ( 29498 calls)
print_ibte : 1.26s CPU 2.96s WALL ( 343 calls)
Total program execution
EPW : 26.41s CPU 27.98s WALL
EPW : 7.94s CPU 10.51s WALL
Please consider citing:

119
test-suite/epw_mob_ibte/benchmark.out.git.inp=epw3.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 14Sep2019 at 16:34:56
Program EPW v.5.2.0 starts on 9Jul2020 at 18:53:39
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -37,9 +37,11 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
Fft bands division: nmany = 1
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
@ -91,15 +93,12 @@
EPW : 0.00s CPU 0.00s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Using si.ukk from disk
-------------------------------------------------------------------
Using kmap and kgmap from disk
Do not need to read .epb files; read .fmt files
@ -117,9 +116,9 @@
Reading interatomic force constants
Read Z* and epsilon
IFC last -0.0026121
IFC last -0.0026124
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000015
Norm of the difference between old and new force-constants: 0.0000073
Imposed crystal ASR
Finished reading ifcs
@ -128,119 +127,111 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 12Mb
VmPeak = 273Mb
Memory usage: VmHWM = 54Mb
VmPeak = 387Mb
===================================================================
Using uniform q-mesh: 7 7 7
Size of q point mesh for interpolation: 343
Using uniform k-mesh: 7 7 7
Size of k point mesh for interpolation: 686
Max number of k points per pool: 686
Max number of k points per pool: 172
Fermi energy coarse grid = 0.000000 eV
Fermi energy coarse grid = 6.255484 eV
Fermi energy is calculated from the fine k-mesh: Ef = 6.339674 eV
Warning: check if difference with Fermi level fine grid makes sense
Fermi energy is calculated from the fine k-mesh: Ef = 6.339672 eV
===================================================================
Applying a scissor shift of 0.70000 eV to the conduction states
Applying a scissor shift of 0.70000 eV to the CB 5
ibndmin = 2 ebndmin = 0.189
ibndmax = 7 ebndmax = 0.757
Number of ep-matrix elements per pool : 74088 ~= 578.81 Kb (@ 8 bytes/ DP)
Number of elements per core 7210
Number of ep-matrix elements per pool : 18576 ~= 145.12 Kb (@ 8 bytes/ DP)
Number of elements per core 1803
=============================================================================================
BTE in the self-energy relaxation time approximation (SERTA)
=============================================================================================
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
400.000 6.8619 0.10000E+14 -0.30785E-12 0.620708E-02 0.127834E-02 0.129722E-02
0.127834E-02 0.608800E-02 0.141631E-02
0.129722E-02 0.141631E-02 0.606911E-02
500.000 7.0136 0.10000E+14 -0.20884E-12 0.354535E-01 0.712676E-02 0.723817E-02
0.712676E-02 0.347510E-01 0.794061E-02
0.723817E-02 0.794061E-02 0.346396E-01
400.000 6.8619 0.10000E+14 -0.17972E-12 0.606610E-02 0.136054E-02 0.135616E-02
0.136054E-02 0.619530E-02 0.122695E-02
0.135616E-02 0.122695E-02 0.619969E-02
500.000 7.0136 0.10000E+14 -0.12170E-12 0.346219E-01 0.761166E-02 0.758580E-02
0.761166E-02 0.353840E-01 0.682363E-02
0.758580E-02 0.682363E-02 0.354099E-01
=============================================================================================
Start solving iterative Boltzmann Transport Equation
=============================================================================================
Iteration number: 1
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
400.000 6.8619 0.10000E+14 -0.61461E-12 0.667672E-02 0.137671E-02 0.139559E-02
0.137671E-02 0.655763E-02 0.151468E-02
0.139559E-02 0.151468E-02 0.653874E-02
500.000 7.0136 0.10000E+14 -0.41099E-12 0.382443E-01 0.767103E-02 0.778243E-02
0.767103E-02 0.375418E-01 0.848488E-02
0.778243E-02 0.848488E-02 0.374304E-01
0.382443E-01 Max error
400.000 6.8619 0.10000E+14 -0.35831E-12 0.653571E-02 0.145890E-02 0.145451E-02
0.145890E-02 0.666492E-02 0.132530E-02
0.145451E-02 0.132530E-02 0.666931E-02
500.000 7.0136 0.10000E+14 -0.23648E-12 0.374126E-01 0.815582E-02 0.812996E-02
0.815582E-02 0.381747E-01 0.736780E-02
0.812996E-02 0.736780E-02 0.382006E-01
0.382006E-01 Max error
Iteration number: 2
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
400.000 6.8619 0.10000E+14 -0.92112E-12 0.681584E-02 0.142797E-02 0.144685E-02
0.142797E-02 0.669675E-02 0.156594E-02
0.144685E-02 0.156594E-02 0.667786E-02
500.000 7.0136 0.10000E+14 -0.61208E-12 0.390861E-01 0.798699E-02 0.809840E-02
0.798699E-02 0.383837E-01 0.880084E-02
0.809840E-02 0.880084E-02 0.382723E-01
0.841856E-03 Max error
400.000 6.8619 0.10000E+14 -0.53674E-12 0.667483E-02 0.151015E-02 0.150577E-02
0.151015E-02 0.680403E-02 0.137656E-02
0.150577E-02 0.137656E-02 0.680843E-02
500.000 7.0136 0.10000E+14 -0.35049E-12 0.382544E-01 0.847176E-02 0.844590E-02
0.847176E-02 0.390165E-01 0.768373E-02
0.844590E-02 0.768373E-02 0.390424E-01
0.841828E-03 Max error
Iteration number: 3
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
400.000 6.8619 0.10000E+14 -0.12274E-11 0.684875E-02 0.144542E-02 0.146431E-02
0.144542E-02 0.672966E-02 0.158340E-02
0.146431E-02 0.158340E-02 0.671077E-02
500.000 7.0136 0.10000E+14 -0.81184E-12 0.392809E-01 0.808486E-02 0.819626E-02
0.808486E-02 0.385785E-01 0.889871E-02
0.819626E-02 0.889871E-02 0.384671E-01
0.194788E-03 Max error
400.000 6.8619 0.10000E+14 -0.71491E-12 0.670774E-02 0.152761E-02 0.152322E-02
0.152761E-02 0.683694E-02 0.139401E-02
0.152322E-02 0.139401E-02 0.684133E-02
500.000 7.0136 0.10000E+14 -0.46295E-12 0.384492E-01 0.856961E-02 0.854375E-02
0.856961E-02 0.392113E-01 0.778158E-02
0.854375E-02 0.778158E-02 0.392372E-01
0.194773E-03 Max error
Iteration number: 4
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
400.000 6.8619 0.10000E+14 -0.15337E-11 0.685729E-02 0.145001E-02 0.146890E-02
0.145001E-02 0.673821E-02 0.158799E-02
0.146890E-02 0.158799E-02 0.671932E-02
500.000 7.0136 0.10000E+14 -0.10117E-11 0.393353E-01 0.811484E-02 0.822624E-02
0.811484E-02 0.386329E-01 0.892869E-02
0.822624E-02 0.892869E-02 0.385215E-01
0.544223E-04 Max error
400.000 6.8619 0.10000E+14 -0.89310E-12 0.671628E-02 0.153220E-02 0.152781E-02
0.153220E-02 0.684549E-02 0.139860E-02
0.152781E-02 0.139860E-02 0.684988E-02
500.000 7.0136 0.10000E+14 -0.57564E-12 0.385036E-01 0.859958E-02 0.857372E-02
0.859958E-02 0.392657E-01 0.781156E-02
0.857372E-02 0.781156E-02 0.392916E-01
0.544160E-04 Max error
Iteration number: 5
=============================================================================================
The iteration reached the maximum but did not converge.
=============================================================================================
@ -255,13 +246,13 @@
Electron-Phonon interpolation
ephwann : 0.25s CPU 0.25s WALL ( 1 calls)
ephwann : 0.17s CPU 0.22s WALL ( 1 calls)
HamW2B : 0.02s CPU 0.02s WALL ( 686 calls)
HamW2B : 0.00s CPU 0.00s WALL ( 172 calls)
Total program execution
EPW : 0.25s CPU 0.26s WALL
EPW : 0.17s CPU 0.23s WALL
Please consider citing:

669
test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=epw1.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.1.0 starts on 25Mar2019 at 11:28:13
Program EPW v.5.2.0 starts on 9Jul2020 at 18:54: 7
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -37,15 +37,19 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
Fft bands division: nmany = 1
Reading xml data from directory:
Reading data from directory:
./si.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
@ -55,6 +59,7 @@
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 151 151 61 1139 1139 331
Reading collected, re-writing distributed wavefunctions
--
@ -65,7 +70,8 @@
number of atomic types = 1
kinetic-energy cut-off = 10.0000 Ry
charge density cut-off = 40.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 10.26200 celldm(2)= 0.00000 celldm(3)= 0.00000
@ -325,11 +331,10 @@
l(4) = 1
l(5) = 2
l(6) = 2
EPW : 0.24s CPU 0.25s WALL
EPW : 0.24s CPU 0.37s WALL
EPW : 0.31s CPU 0.32s WALL
EPW : 0.25s CPU 0.38s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 6 x 6 x 6 electronic grid
-------------------------------------------------------------------
@ -361,461 +366,137 @@
- All neighbours are found
AMN
k points = 216 in 1 pools
1 of 216 on ionode
2 of 216 on ionode
3 of 216 on ionode
4 of 216 on ionode
5 of 216 on ionode
6 of 216 on ionode
7 of 216 on ionode
8 of 216 on ionode
9 of 216 on ionode
10 of 216 on ionode
11 of 216 on ionode
12 of 216 on ionode
13 of 216 on ionode
14 of 216 on ionode
15 of 216 on ionode
16 of 216 on ionode
17 of 216 on ionode
18 of 216 on ionode
19 of 216 on ionode
20 of 216 on ionode
21 of 216 on ionode
22 of 216 on ionode
23 of 216 on ionode
24 of 216 on ionode
25 of 216 on ionode
26 of 216 on ionode
27 of 216 on ionode
28 of 216 on ionode
29 of 216 on ionode
30 of 216 on ionode
31 of 216 on ionode
32 of 216 on ionode
33 of 216 on ionode
34 of 216 on ionode
35 of 216 on ionode
36 of 216 on ionode
37 of 216 on ionode
38 of 216 on ionode
39 of 216 on ionode
40 of 216 on ionode
41 of 216 on ionode
42 of 216 on ionode
43 of 216 on ionode
44 of 216 on ionode
45 of 216 on ionode
46 of 216 on ionode
47 of 216 on ionode
48 of 216 on ionode
49 of 216 on ionode
50 of 216 on ionode
51 of 216 on ionode
52 of 216 on ionode
53 of 216 on ionode
54 of 216 on ionode
55 of 216 on ionode
56 of 216 on ionode
57 of 216 on ionode
58 of 216 on ionode
59 of 216 on ionode
60 of 216 on ionode
61 of 216 on ionode
62 of 216 on ionode
63 of 216 on ionode
64 of 216 on ionode
65 of 216 on ionode
66 of 216 on ionode
67 of 216 on ionode
68 of 216 on ionode
69 of 216 on ionode
70 of 216 on ionode
71 of 216 on ionode
72 of 216 on ionode
73 of 216 on ionode
74 of 216 on ionode
75 of 216 on ionode
76 of 216 on ionode
77 of 216 on ionode
78 of 216 on ionode
79 of 216 on ionode
80 of 216 on ionode
81 of 216 on ionode
82 of 216 on ionode
83 of 216 on ionode
84 of 216 on ionode
85 of 216 on ionode
86 of 216 on ionode
87 of 216 on ionode
88 of 216 on ionode
89 of 216 on ionode
90 of 216 on ionode
91 of 216 on ionode
92 of 216 on ionode
93 of 216 on ionode
94 of 216 on ionode
95 of 216 on ionode
96 of 216 on ionode
97 of 216 on ionode
98 of 216 on ionode
99 of 216 on ionode
100 of 216 on ionode
101 of 216 on ionode
102 of 216 on ionode
103 of 216 on ionode
104 of 216 on ionode
105 of 216 on ionode
106 of 216 on ionode
107 of 216 on ionode
108 of 216 on ionode
109 of 216 on ionode
110 of 216 on ionode
111 of 216 on ionode
112 of 216 on ionode
113 of 216 on ionode
114 of 216 on ionode
115 of 216 on ionode
116 of 216 on ionode
117 of 216 on ionode
118 of 216 on ionode
119 of 216 on ionode
120 of 216 on ionode
121 of 216 on ionode
122 of 216 on ionode
123 of 216 on ionode
124 of 216 on ionode
125 of 216 on ionode
126 of 216 on ionode
127 of 216 on ionode
128 of 216 on ionode
129 of 216 on ionode
130 of 216 on ionode
131 of 216 on ionode
132 of 216 on ionode
133 of 216 on ionode
134 of 216 on ionode
135 of 216 on ionode
136 of 216 on ionode
137 of 216 on ionode
138 of 216 on ionode
139 of 216 on ionode
140 of 216 on ionode
141 of 216 on ionode
142 of 216 on ionode
143 of 216 on ionode
144 of 216 on ionode
145 of 216 on ionode
146 of 216 on ionode
147 of 216 on ionode
148 of 216 on ionode
149 of 216 on ionode
150 of 216 on ionode
151 of 216 on ionode
152 of 216 on ionode
153 of 216 on ionode
154 of 216 on ionode
155 of 216 on ionode
156 of 216 on ionode
157 of 216 on ionode
158 of 216 on ionode
159 of 216 on ionode
160 of 216 on ionode
161 of 216 on ionode
162 of 216 on ionode
163 of 216 on ionode
164 of 216 on ionode
165 of 216 on ionode
166 of 216 on ionode
167 of 216 on ionode
168 of 216 on ionode
169 of 216 on ionode
170 of 216 on ionode
171 of 216 on ionode
172 of 216 on ionode
173 of 216 on ionode
174 of 216 on ionode
175 of 216 on ionode
176 of 216 on ionode
177 of 216 on ionode
178 of 216 on ionode
179 of 216 on ionode
180 of 216 on ionode
181 of 216 on ionode
182 of 216 on ionode
183 of 216 on ionode
184 of 216 on ionode
185 of 216 on ionode
186 of 216 on ionode
187 of 216 on ionode
188 of 216 on ionode
189 of 216 on ionode
190 of 216 on ionode
191 of 216 on ionode
192 of 216 on ionode
193 of 216 on ionode
194 of 216 on ionode
195 of 216 on ionode
196 of 216 on ionode
197 of 216 on ionode
198 of 216 on ionode
199 of 216 on ionode
200 of 216 on ionode
201 of 216 on ionode
202 of 216 on ionode
203 of 216 on ionode
204 of 216 on ionode
205 of 216 on ionode
206 of 216 on ionode
207 of 216 on ionode
208 of 216 on ionode
209 of 216 on ionode
210 of 216 on ionode
211 of 216 on ionode
212 of 216 on ionode
213 of 216 on ionode
214 of 216 on ionode
215 of 216 on ionode
216 of 216 on ionode
k points = 216 in 4 pools
1 of 54 on ionode
2 of 54 on ionode
3 of 54 on ionode
4 of 54 on ionode
5 of 54 on ionode
6 of 54 on ionode
7 of 54 on ionode
8 of 54 on ionode
9 of 54 on ionode
10 of 54 on ionode
11 of 54 on ionode
12 of 54 on ionode
13 of 54 on ionode
14 of 54 on ionode
15 of 54 on ionode
16 of 54 on ionode
17 of 54 on ionode
18 of 54 on ionode
19 of 54 on ionode
20 of 54 on ionode
21 of 54 on ionode
22 of 54 on ionode
23 of 54 on ionode
24 of 54 on ionode
25 of 54 on ionode
26 of 54 on ionode
27 of 54 on ionode
28 of 54 on ionode
29 of 54 on ionode
30 of 54 on ionode
31 of 54 on ionode
32 of 54 on ionode
33 of 54 on ionode
34 of 54 on ionode
35 of 54 on ionode
36 of 54 on ionode
37 of 54 on ionode
38 of 54 on ionode
39 of 54 on ionode
40 of 54 on ionode
41 of 54 on ionode
42 of 54 on ionode
43 of 54 on ionode
44 of 54 on ionode
45 of 54 on ionode
46 of 54 on ionode
47 of 54 on ionode
48 of 54 on ionode
49 of 54 on ionode
50 of 54 on ionode
51 of 54 on ionode
52 of 54 on ionode
53 of 54 on ionode
54 of 54 on ionode
AMN calculated
MMN
k points = 216 in 1 pools
1 of 216 on ionode
2 of 216 on ionode
3 of 216 on ionode
4 of 216 on ionode
5 of 216 on ionode
6 of 216 on ionode
7 of 216 on ionode
8 of 216 on ionode
9 of 216 on ionode
10 of 216 on ionode
11 of 216 on ionode
12 of 216 on ionode
13 of 216 on ionode
14 of 216 on ionode
15 of 216 on ionode
16 of 216 on ionode
17 of 216 on ionode
18 of 216 on ionode
19 of 216 on ionode
20 of 216 on ionode
21 of 216 on ionode
22 of 216 on ionode
23 of 216 on ionode
24 of 216 on ionode
25 of 216 on ionode
26 of 216 on ionode
27 of 216 on ionode
28 of 216 on ionode
29 of 216 on ionode
30 of 216 on ionode
31 of 216 on ionode
32 of 216 on ionode
33 of 216 on ionode
34 of 216 on ionode
35 of 216 on ionode
36 of 216 on ionode
37 of 216 on ionode
38 of 216 on ionode
39 of 216 on ionode
40 of 216 on ionode
41 of 216 on ionode
42 of 216 on ionode
43 of 216 on ionode
44 of 216 on ionode
45 of 216 on ionode
46 of 216 on ionode
47 of 216 on ionode
48 of 216 on ionode
49 of 216 on ionode
50 of 216 on ionode
51 of 216 on ionode
52 of 216 on ionode
53 of 216 on ionode
54 of 216 on ionode
55 of 216 on ionode
56 of 216 on ionode
57 of 216 on ionode
58 of 216 on ionode
59 of 216 on ionode
60 of 216 on ionode
61 of 216 on ionode
62 of 216 on ionode
63 of 216 on ionode
64 of 216 on ionode
65 of 216 on ionode
66 of 216 on ionode
67 of 216 on ionode
68 of 216 on ionode
69 of 216 on ionode
70 of 216 on ionode
71 of 216 on ionode
72 of 216 on ionode
73 of 216 on ionode
74 of 216 on ionode
75 of 216 on ionode
76 of 216 on ionode
77 of 216 on ionode
78 of 216 on ionode
79 of 216 on ionode
80 of 216 on ionode
81 of 216 on ionode
82 of 216 on ionode
83 of 216 on ionode
84 of 216 on ionode
85 of 216 on ionode
86 of 216 on ionode
87 of 216 on ionode
88 of 216 on ionode
89 of 216 on ionode
90 of 216 on ionode
91 of 216 on ionode
92 of 216 on ionode
93 of 216 on ionode
94 of 216 on ionode
95 of 216 on ionode
96 of 216 on ionode
97 of 216 on ionode
98 of 216 on ionode
99 of 216 on ionode
100 of 216 on ionode
101 of 216 on ionode
102 of 216 on ionode
103 of 216 on ionode
104 of 216 on ionode
105 of 216 on ionode
106 of 216 on ionode
107 of 216 on ionode
108 of 216 on ionode
109 of 216 on ionode
110 of 216 on ionode
111 of 216 on ionode
112 of 216 on ionode
113 of 216 on ionode
114 of 216 on ionode
115 of 216 on ionode
116 of 216 on ionode
117 of 216 on ionode
118 of 216 on ionode
119 of 216 on ionode
120 of 216 on ionode
121 of 216 on ionode
122 of 216 on ionode
123 of 216 on ionode
124 of 216 on ionode
125 of 216 on ionode
126 of 216 on ionode
127 of 216 on ionode
128 of 216 on ionode
129 of 216 on ionode
130 of 216 on ionode
131 of 216 on ionode
132 of 216 on ionode
133 of 216 on ionode
134 of 216 on ionode
135 of 216 on ionode
136 of 216 on ionode
137 of 216 on ionode
138 of 216 on ionode
139 of 216 on ionode
140 of 216 on ionode
141 of 216 on ionode
142 of 216 on ionode
143 of 216 on ionode
144 of 216 on ionode
145 of 216 on ionode
146 of 216 on ionode
147 of 216 on ionode
148 of 216 on ionode
149 of 216 on ionode
150 of 216 on ionode
151 of 216 on ionode
152 of 216 on ionode
153 of 216 on ionode
154 of 216 on ionode
155 of 216 on ionode
156 of 216 on ionode
157 of 216 on ionode
158 of 216 on ionode
159 of 216 on ionode
160 of 216 on ionode
161 of 216 on ionode
162 of 216 on ionode
163 of 216 on ionode
164 of 216 on ionode
165 of 216 on ionode
166 of 216 on ionode
167 of 216 on ionode
168 of 216 on ionode
169 of 216 on ionode
170 of 216 on ionode
171 of 216 on ionode
172 of 216 on ionode
173 of 216 on ionode
174 of 216 on ionode
175 of 216 on ionode
176 of 216 on ionode
177 of 216 on ionode
178 of 216 on ionode
179 of 216 on ionode
180 of 216 on ionode
181 of 216 on ionode
182 of 216 on ionode
183 of 216 on ionode
184 of 216 on ionode
185 of 216 on ionode
186 of 216 on ionode
187 of 216 on ionode
188 of 216 on ionode
189 of 216 on ionode
190 of 216 on ionode
191 of 216 on ionode
192 of 216 on ionode
193 of 216 on ionode
194 of 216 on ionode
195 of 216 on ionode
196 of 216 on ionode
197 of 216 on ionode
198 of 216 on ionode
199 of 216 on ionode
200 of 216 on ionode
201 of 216 on ionode
202 of 216 on ionode
203 of 216 on ionode
204 of 216 on ionode
205 of 216 on ionode
206 of 216 on ionode
207 of 216 on ionode
208 of 216 on ionode
209 of 216 on ionode
210 of 216 on ionode
211 of 216 on ionode
212 of 216 on ionode
213 of 216 on ionode
214 of 216 on ionode
215 of 216 on ionode
216 of 216 on ionode
k points = 216 in 4 pools
1 of 54 on ionode
2 of 54 on ionode
3 of 54 on ionode
4 of 54 on ionode
5 of 54 on ionode
6 of 54 on ionode
7 of 54 on ionode
8 of 54 on ionode
9 of 54 on ionode
10 of 54 on ionode
11 of 54 on ionode
12 of 54 on ionode
13 of 54 on ionode
14 of 54 on ionode
15 of 54 on ionode
16 of 54 on ionode
17 of 54 on ionode
18 of 54 on ionode
19 of 54 on ionode
20 of 54 on ionode
21 of 54 on ionode
22 of 54 on ionode
23 of 54 on ionode
24 of 54 on ionode
25 of 54 on ionode
26 of 54 on ionode
27 of 54 on ionode
28 of 54 on ionode
29 of 54 on ionode
30 of 54 on ionode
31 of 54 on ionode
32 of 54 on ionode
33 of 54 on ionode
34 of 54 on ionode
35 of 54 on ionode
36 of 54 on ionode
37 of 54 on ionode
38 of 54 on ionode
39 of 54 on ionode
40 of 54 on ionode
41 of 54 on ionode
42 of 54 on ionode
43 of 54 on ionode
44 of 54 on ionode
45 of 54 on ionode
46 of 54 on ionode
47 of 54 on ionode
48 of 54 on ionode
49 of 54 on ionode
50 of 54 on ionode
51 of 54 on ionode
52 of 54 on ionode
53 of 54 on ionode
54 of 54 on ionode
MMN calculated
Running Wannier90
Wannier Function centers (cartesian, alat) and spreads (ang):
( 0.04064 0.04064 0.04064) : 2.52567
( 0.04064 -0.04064 -0.04064) : 2.52567
( -0.04064 0.04064 -0.04064) : 2.52567
( -0.04064 -0.04064 0.04064) : 2.52567
( 0.33426 0.33426 0.33426) : 2.12918
( 0.33426 0.16574 0.16574) : 2.12918
( 0.16574 0.33426 0.16574) : 2.12918
( 0.16574 0.16574 0.33426) : 2.12918
( 0.04064 0.04064 0.04064) : 2.52564
( 0.04064 -0.04064 -0.04064) : 2.52564
( -0.04064 0.04064 -0.04064) : 2.52564
( -0.04064 -0.04064 0.04064) : 2.52564
( 0.33426 0.33426 0.33426) : 2.12921
( 0.33426 0.16574 0.16574) : 2.12921
( 0.16574 0.33426 0.16574) : 2.12921
( 0.16574 0.16574 0.33426) : 2.12921
-------------------------------------------------------------------
WANNIER : 11.12s CPU 11.18s WALL ( 1 calls)
WANNIER : 2.31s CPU 4.39s WALL ( 1 calls)
-------------------------------------------------------------------
Dipole matrix elements calculated
@ -824,14 +505,14 @@
Calculating kgmap
Progress kgmap: ########################################
kmaps : 0.05s CPU 0.05s WALL ( 1 calls)
kmaps : 0.00s CPU 0.03s WALL ( 1 calls)
Reading interatomic force constants
Read Z* and epsilon
IFC last -0.0026119
IFC last -0.0026124
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000020
Norm of the difference between old and new force-constants: 0.0000073
Imposed crystal ASR
Finished reading ifcs
@ -908,39 +589,37 @@
Number of WS vectors for phonons 19
Number of WS vectors for electron-phonon 19
Maximum number of cores for efficient parallelization 114
Results may improve by using use_ws == .true.
Results may improve by using use_ws == .TRUE.
Bloch2wane: 1 / 8
Bloch2wane: 2 / 8
Bloch2wane: 3 / 8
Bloch2wane: 4 / 8
Bloch2wane: 5 / 8
Bloch2wane: 6 / 8
Bloch2wane: 7 / 8
Bloch2wane: 8 / 8
Bloch2wanp: 1 / 5
Bloch2wanp: 2 / 5
Bloch2wanp: 3 / 5
Bloch2wanp: 4 / 5
Bloch2wanp: 5 / 5
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
Reading interatomic force constants
Read Z* and epsilon
IFC last -0.0026119
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000020
Imposed crystal ASR
Finished reading ifcs
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 64Mb
VmPeak = 332Mb
Memory usage: VmHWM = 111Mb
VmPeak = 453Mb
===================================================================
Using q-mesh file: ./LGX.txt
Size of q point mesh for interpolation: 100
Using k-mesh file: ./LGX.txt
Size of k point mesh for interpolation: 200
Max number of k points per pool: 200
Max number of k points per pool: 50
Fermi energy coarse grid = 0.000000 eV
Fermi energy coarse grid = 6.255484 eV
===================================================================
@ -948,52 +627,50 @@
===================================================================
ibndmin = 1 ebndmin = -0.137
ibndmax = 2 ebndmax = 0.147
ibndmin = 2 ebndmin = 0.313
ibndmax = 6 ebndmax = 0.606
Number of ep-matrix elements per pool : 2400 ~= 18.75 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 3750 ~= 29.30 Kb (@ 8 bytes/ DP)
Number selected, total 100 100
We only need to compute 100 q-points
Progression iq (fine) = 100/ 100
===================================================================
Memory usage: VmHWM = 64Mb
VmPeak = 332Mb
Memory usage: VmHWM = 111Mb
VmPeak = 453Mb
===================================================================
Unfolding on the coarse grid
elphon_wrap : 14.24s CPU 14.66s WALL ( 1 calls)
elphon_wrap : 5.42s CPU 8.01s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 0.17s CPU 0.17s WALL ( 9 calls)
set_drhoc : 0.04s CPU 0.04s WALL ( 9 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls)
init_us_1 : 0.00s CPU 0.00s WALL ( 2 calls)
Electron-Phonon interpolation
ephwann : 2.46s CPU 2.89s WALL ( 1 calls)
ep-interp : 1.42s CPU 1.79s WALL ( 100 calls)
ephwann : 1.23s CPU 2.00s WALL ( 1 calls)
ep-interp : 0.77s CPU 0.97s WALL ( 100 calls)
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
Ham: step 2 : 0.03s CPU 0.03s WALL ( 1 calls)
ep: step 1 : 0.01s CPU 0.01s WALL ( 48 calls)
ep: step 2 : 0.46s CPU 0.47s WALL ( 48 calls)
Ham: step 2 : 0.00s CPU 0.01s WALL ( 1 calls)
ep: step 1 : 0.00s CPU 0.01s WALL ( 48 calls)
ep: step 2 : 1.10s CPU 1.86s WALL ( 1 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 100 calls)
HamW2B : 0.42s CPU 0.44s WALL ( 20791 calls)
ephW2Bp : 0.20s CPU 0.52s WALL ( 100 calls)
HamW2B : 0.12s CPU 0.12s WALL ( 5175 calls)
ephW2Bp : 0.28s CPU 0.45s WALL ( 100 calls)
ephW2B : 0.18s CPU 0.19s WALL ( 2500 calls)
Total program execution
EPW : 28.14s CPU 29.04s WALL
EPW : 9.21s CPU 14.78s WALL
Please consider citing:
S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
In addition, if you used anisotropic Eliashberg superconductivity please cite:
E. R. Margine and F. Giustino, Phys. Rev. B 87, 024505 (2013)
if you used transport properties (scattering rates, mobility) please cite:
S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)

131
test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=epw2.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 16Sep2019 at 11:35:55
Program EPW v.5.2.0 starts on 9Jul2020 at 18:54:25
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -37,9 +37,11 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
Fft bands division: nmany = 1
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
@ -91,15 +93,12 @@
EPW : 0.00s CPU 0.00s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Using si.ukk from disk
-------------------------------------------------------------------
Using kmap and kgmap from disk
Do not need to read .epb files; read .fmt files
@ -117,9 +116,9 @@
Reading interatomic force constants
Read Z* and epsilon
IFC last -0.0026121
IFC last -0.0026124
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000015
Norm of the difference between old and new force-constants: 0.0000073
Imposed crystal ASR
Finished reading ifcs
@ -128,21 +127,19 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 12Mb
VmPeak = 273Mb
Memory usage: VmHWM = 54Mb
VmPeak = 387Mb
===================================================================
Using uniform q-mesh: 7 7 7
Size of q point mesh for interpolation: 343
Using uniform MP k-mesh: 7 7 7
Size of k point mesh for interpolation: 40
Max number of k points per pool: 40
Max number of k points per pool: 10
Fermi energy coarse grid = 0.000000 eV
Fermi energy coarse grid = 6.255484 eV
Fermi energy is calculated from the fine k-mesh: Ef = 6.339674 eV
Warning: check if difference with Fermi level fine grid makes sense
Fermi energy is calculated from the fine k-mesh: Ef = 6.339672 eV
===================================================================
Applying a scissor shift of 0.70000 eV to the CB 5
@ -151,7 +148,7 @@
ibndmax = 7 ebndmax = 0.757
Number of ep-matrix elements per pool : 4320 ~= 33.75 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 1080 ~= 8.44 Kb (@ 8 bytes/ DP)
A selecq.fmt file was found but re-created because selecqread == .FALSE.
Number selected, total 50 50
@ -162,27 +159,27 @@
Number selected, total 300 300
We only need to compute 343 q-points
Valence band maximum = 6.255486 eV
Conduction band minimum = 7.660801 eV
Valence band maximum = 6.255484 eV
Conduction band minimum = 7.660802 eV
Temperature 400.000 K
Mobility VB Fermi level = 6.861901 eV
Mobility CB Fermi level = 7.030497 eV
Mobility VB Fermi level = 6.861898 eV
Mobility CB Fermi level = 7.030499 eV
Temperature 500.000 K
Mobility VB Fermi level = 7.013560 eV
Mobility CB Fermi level = 6.872903 eV
Mobility VB Fermi level = 7.013557 eV
Mobility CB Fermi level = 6.872905 eV
===================================================================
Scattering rate for IBTE
===================================================================
Restart and restart_freq inputs deactivated (restart point at every q-points).
Restart and restart_step inputs deactivated (restart point at every q-points).
No intermediate mobility will be shown.
Fermi Surface thickness = 4.000000 eV
This is computed with respect to the fine Fermi level 6.339674 eV
Only states between 2.339674 eV and 10.339674 eV will be included
This is computed with respect to the fine Fermi level 6.339672 eV
Only states between 2.339672 eV and 10.339672 eV will be included
Save matrix elements larger than threshold: 0.236107215342E-22
@ -198,83 +195,79 @@
epmatkqread automatically changed to .TRUE. as all scattering have been computed.
===================================================================
Memory usage: VmHWM = 20Mb
VmPeak = 298Mb
Memory usage: VmHWM = 64Mb
VmPeak = 495Mb
===================================================================
Number of elements per core 1060
Number of elements per core 265
Symmetry mapping finished
=============================================================================================
BTE in the self-energy relaxation time approximation (SERTA)
=============================================================================================
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 0.00000E+00 0.496020E+02 0.000000E+00 0.000000E+00
0.000000E+00 0.496020E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.496020E+02
500.000 6.8729 0.10000E+14 0.00000E+00 0.336916E+02 0.000000E+00 0.000000E+00
0.000000E+00 0.336916E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.336916E+02
400.000 7.0305 0.10000E+14 0.00000E+00 0.496015E+02 0.000000E+00 0.000000E+00
0.000000E+00 0.496015E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.496015E+02
500.000 6.8729 0.10000E+14 0.00000E+00 0.336913E+02 0.000000E+00 0.000000E+00
0.000000E+00 0.336913E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.336913E+02
=============================================================================================
Start solving iterative Boltzmann Transport Equation
=============================================================================================
Iteration number: 1
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 0.00000E+00 0.422742E+02 0.000000E+00 0.000000E+00
0.000000E+00 0.422742E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.422742E+02
500.000 6.8729 0.10000E+14 0.00000E+00 0.287903E+02 0.000000E+00 0.000000E+00
0.000000E+00 0.287903E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.287903E+02
0.422742E+02 Max error
400.000 7.0305 0.10000E+14 0.00000E+00 0.422739E+02 0.000000E+00 0.000000E+00
0.000000E+00 0.422739E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.422739E+02
500.000 6.8729 0.10000E+14 0.00000E+00 0.287901E+02 0.000000E+00 0.000000E+00
0.000000E+00 0.287901E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.287901E+02
0.422739E+02 Max error
Iteration number: 2
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 0.00000E+00 0.433567E+02 0.000000E+00 0.000000E+00
0.000000E+00 0.433567E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.433567E+02
500.000 6.8729 0.10000E+14 0.00000E+00 0.295035E+02 0.000000E+00 0.000000E+00
0.000000E+00 0.295035E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.295035E+02
0.108258E+01 Max error
400.000 7.0305 0.10000E+14 0.00000E+00 0.433564E+02 0.000000E+00 0.000000E+00
0.000000E+00 0.433564E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.433564E+02
500.000 6.8729 0.10000E+14 0.00000E+00 0.295032E+02 0.000000E+00 0.000000E+00
0.000000E+00 0.295032E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.295032E+02
0.108254E+01 Max error
Iteration number: 3
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 0.00000E+00 0.431968E+02 0.000000E+00 0.000000E+00
0.000000E+00 0.431968E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.431968E+02
500.000 6.8729 0.10000E+14 0.00000E+00 0.293997E+02 0.000000E+00 0.000000E+00
0.000000E+00 0.293997E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.293997E+02
0.159936E+00 Max error
400.000 7.0305 0.10000E+14 0.00000E+00 0.431965E+02 0.000000E+00 0.000000E+00
0.000000E+00 0.431965E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.431965E+02
500.000 6.8729 0.10000E+14 0.00000E+00 0.293995E+02 0.000000E+00 0.000000E+00
0.000000E+00 0.293995E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.293995E+02
0.159928E+00 Max error
Iteration number: 4
=============================================================================================
The iteration reached the maximum but did not converge.
=============================================================================================
@ -289,19 +282,19 @@
Electron-Phonon interpolation
ephwann : 2.55s CPU 3.90s WALL ( 1 calls)
ep-interp : 2.28s CPU 3.63s WALL ( 343 calls)
ephwann : 1.25s CPU 3.39s WALL ( 1 calls)
ep-interp : 1.08s CPU 3.16s WALL ( 343 calls)
DynW2B : 0.01s CPU 0.01s WALL ( 343 calls)
HamW2B : 0.28s CPU 0.36s WALL ( 13780 calls)
ephW2Bp : 0.95s CPU 2.03s WALL ( 343 calls)
ephW2B : 0.29s CPU 0.35s WALL ( 6860 calls)
print_ibte : 0.25s CPU 0.27s WALL ( 343 calls)
HamW2B : 0.09s CPU 0.11s WALL ( 3445 calls)
ephW2Bp : 0.49s CPU 1.03s WALL ( 343 calls)
ephW2B : 0.12s CPU 0.14s WALL ( 1715 calls)
print_ibte : 0.21s CPU 1.63s WALL ( 343 calls)
kpoint_paral : 0.00s CPU 0.00s WALL ( 1 calls)
Total program execution
EPW : 2.55s CPU 3.90s WALL
EPW : 1.26s CPU 3.40s WALL
Please consider citing:

117
test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=epw3.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 16Sep2019 at 11:36:53
Program EPW v.5.2.0 starts on 9Jul2020 at 18:54:30
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -37,9 +37,11 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
Fft bands division: nmany = 1
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
@ -91,15 +93,12 @@
EPW : 0.00s CPU 0.00s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Using si.ukk from disk
-------------------------------------------------------------------
Using kmap and kgmap from disk
Do not need to read .epb files; read .fmt files
@ -117,9 +116,9 @@
Reading interatomic force constants
Read Z* and epsilon
IFC last -0.0026121
IFC last -0.0026124
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000015
Norm of the difference between old and new force-constants: 0.0000073
Imposed crystal ASR
Finished reading ifcs
@ -128,21 +127,19 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 12Mb
VmPeak = 273Mb
Memory usage: VmHWM = 55Mb
VmPeak = 387Mb
===================================================================
Using uniform q-mesh: 7 7 7
Size of q point mesh for interpolation: 343
Using uniform MP k-mesh: 7 7 7
Size of k point mesh for interpolation: 40
Max number of k points per pool: 40
Max number of k points per pool: 10
Fermi energy coarse grid = 0.000000 eV
Fermi energy coarse grid = 6.255484 eV
Fermi energy is calculated from the fine k-mesh: Ef = 6.339674 eV
Warning: check if difference with Fermi level fine grid makes sense
Fermi energy is calculated from the fine k-mesh: Ef = 6.339672 eV
===================================================================
Applying a scissor shift of 0.70000 eV to the CB 5
@ -151,97 +148,91 @@
ibndmax = 7 ebndmax = 0.757
Number of ep-matrix elements per pool : 4320 ~= 33.75 Kb (@ 8 bytes/ DP)
Number of elements per core 900
Number of ep-matrix elements per pool : 1080 ~= 8.44 Kb (@ 8 bytes/ DP)
Number of elements per core 225
Symmetry mapping finished
=============================================================================================
BTE in the self-energy relaxation time approximation (SERTA)
=============================================================================================
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
400.000 6.8619 0.10000E+14 0.00000E+00 0.359460E-02 0.000000E+00 -0.429206E-19
0.000000E+00 0.359460E-02 0.000000E+00
-0.429206E-19 0.000000E+00 0.359460E-02
500.000 7.0136 0.10000E+14 0.00000E+00 0.206229E-01 0.171683E-18 0.515048E-18
0.171683E-18 0.206229E-01 0.171683E-18
0.343365E-18 0.000000E+00 0.206229E-01
400.000 6.8619 0.10000E+14 0.40390E-26 0.359466E-02 0.000000E+00 0.858411E-19
0.000000E+00 0.359466E-02 0.000000E+00
0.429206E-19 0.000000E+00 0.359466E-02
500.000 7.0136 0.10000E+14 0.00000E+00 0.206232E-01 0.000000E+00 0.000000E+00
0.000000E+00 0.206232E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.206232E-01
=============================================================================================
Start solving iterative Boltzmann Transport Equation
=============================================================================================
Iteration number: 1
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
400.000 6.8619 0.10000E+14 -0.32312E-26 0.434817E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.434817E-02 0.000000E+00
0.858411E-19 0.000000E+00 0.434817E-02
500.000 7.0136 0.10000E+14 0.00000E+00 0.250436E-01 0.000000E+00 0.343365E-18
0.000000E+00 0.250436E-01 0.000000E+00
0.343365E-18 0.000000E+00 0.250436E-01
0.250436E-01 Max error
400.000 6.8619 0.10000E+14 0.00000E+00 0.434823E-02 0.000000E+00 0.858411E-19
0.000000E+00 0.434823E-02 0.000000E+00
0.858411E-19 0.000000E+00 0.434823E-02
500.000 7.0136 0.10000E+14 -0.64623E-26 0.250439E-01 -0.171683E-18 0.343365E-18
-0.171683E-18 0.250439E-01 -0.171683E-18
0.343365E-18 0.000000E+00 0.250439E-01
0.250439E-01 Max error
Iteration number: 2
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
400.000 6.8619 0.10000E+14 0.00000E+00 0.450802E-02 0.429206E-19 -0.429206E-19
0.429206E-19 0.450802E-02 0.429206E-19
0.000000E+00 0.000000E+00 0.450802E-02
500.000 7.0136 0.10000E+14 0.00000E+00 0.259906E-01 0.000000E+00 -0.343365E-18
0.000000E+00 0.259906E-01 0.000000E+00
-0.343365E-18 0.000000E+00 0.259906E-01
0.946937E-03 Max error
400.000 6.8619 0.10000E+14 0.00000E+00 0.450806E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.450806E-02 0.000000E+00
0.858411E-19 0.000000E+00 0.450806E-02
500.000 7.0136 0.10000E+14 0.00000E+00 0.259908E-01 0.000000E+00 -0.686730E-18
0.000000E+00 0.259908E-01 0.000000E+00
0.343365E-18 0.000000E+00 0.259908E-01
0.946914E-03 Max error
Iteration number: 3
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
400.000 6.8619 0.10000E+14 0.00000E+00 0.454134E-02 0.000000E+00 -0.858411E-19
0.000000E+00 0.454134E-02 0.000000E+00
-0.858411E-19 0.000000E+00 0.454134E-02
500.000 7.0136 0.10000E+14 0.00000E+00 0.261907E-01 0.000000E+00 0.000000E+00
0.000000E+00 0.261907E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.261907E-01
0.200124E-03 Max error
400.000 6.8619 0.10000E+14 0.00000E+00 0.454139E-02 0.000000E+00 0.858411E-19
0.000000E+00 0.454139E-02 0.000000E+00
0.858411E-19 0.000000E+00 0.454139E-02
500.000 7.0136 0.10000E+14 0.00000E+00 0.261910E-01 0.000000E+00 -0.343365E-18
0.000000E+00 0.261910E-01 0.000000E+00
-0.343365E-18 0.000000E+00 0.261910E-01
0.200113E-03 Max error
Iteration number: 4
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
400.000 6.8619 0.10000E+14 0.00000E+00 0.454839E-02 0.000000E+00 -0.858411E-19
0.000000E+00 0.454839E-02 0.000000E+00
-0.858411E-19 0.000000E+00 0.454839E-02
500.000 7.0136 0.10000E+14 0.00000E+00 0.262334E-01 0.000000E+00 0.343365E-18
0.000000E+00 0.262334E-01 0.000000E+00
0.343365E-18 0.000000E+00 0.262334E-01
0.427312E-04 Max error
400.000 6.8619 0.10000E+14 0.00000E+00 0.454843E-02 0.000000E+00 0.858411E-19
0.000000E+00 0.454843E-02 0.000000E+00
0.858411E-19 0.000000E+00 0.454843E-02
500.000 7.0136 0.10000E+14 0.00000E+00 0.262337E-01 0.000000E+00 -0.343365E-18
0.000000E+00 0.262337E-01 0.000000E+00
-0.343365E-18 0.000000E+00 0.262337E-01
0.427281E-04 Max error
Iteration number: 5
=============================================================================================
The iteration reached the maximum but did not converge.
=============================================================================================
@ -256,14 +247,14 @@
Electron-Phonon interpolation
ephwann : 0.25s CPU 0.25s WALL ( 1 calls)
ephwann : 0.17s CPU 0.19s WALL ( 1 calls)
HamW2B : 0.00s CPU 0.00s WALL ( 40 calls)
HamW2B : 0.00s CPU 0.00s WALL ( 10 calls)
kpoint_paral : 0.00s CPU 0.00s WALL ( 1 calls)
Total program execution
EPW : 0.25s CPU 0.26s WALL
EPW : 0.17s CPU 0.20s WALL
Please consider citing:

624
test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=epw4.in.args=5
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 16Sep2019 at 11:38:25
Program EPW v.5.2.0 starts on 9Jul2020 at 18:54:33
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -37,11 +37,14 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
Fft bands division: nmany = 1
Reading xml data from directory:
Reading data from directory:
./si.save/
IMPORTANT: XC functional enforced from input :
@ -56,6 +59,7 @@
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 151 151 61 1139 1139 331
Reading collected, re-writing distributed wavefunctions
--
@ -327,11 +331,10 @@
l(4) = 1
l(5) = 2
l(6) = 2
EPW : 0.26s CPU 0.32s WALL
EPW : 0.24s CPU 0.35s WALL
EPW : 0.34s CPU 0.40s WALL
EPW : 0.25s CPU 0.36s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 6 x 6 x 6 electronic grid
-------------------------------------------------------------------
@ -363,444 +366,120 @@
- All neighbours are found
AMN
k points = 216 in 1 pools
1 of 216 on ionode
2 of 216 on ionode
3 of 216 on ionode
4 of 216 on ionode
5 of 216 on ionode
6 of 216 on ionode
7 of 216 on ionode
8 of 216 on ionode
9 of 216 on ionode
10 of 216 on ionode
11 of 216 on ionode
12 of 216 on ionode
13 of 216 on ionode
14 of 216 on ionode
15 of 216 on ionode
16 of 216 on ionode
17 of 216 on ionode
18 of 216 on ionode
19 of 216 on ionode
20 of 216 on ionode
21 of 216 on ionode
22 of 216 on ionode
23 of 216 on ionode
24 of 216 on ionode
25 of 216 on ionode
26 of 216 on ionode
27 of 216 on ionode
28 of 216 on ionode
29 of 216 on ionode
30 of 216 on ionode
31 of 216 on ionode
32 of 216 on ionode
33 of 216 on ionode
34 of 216 on ionode
35 of 216 on ionode
36 of 216 on ionode
37 of 216 on ionode
38 of 216 on ionode
39 of 216 on ionode
40 of 216 on ionode
41 of 216 on ionode
42 of 216 on ionode
43 of 216 on ionode
44 of 216 on ionode
45 of 216 on ionode
46 of 216 on ionode
47 of 216 on ionode
48 of 216 on ionode
49 of 216 on ionode
50 of 216 on ionode
51 of 216 on ionode
52 of 216 on ionode
53 of 216 on ionode
54 of 216 on ionode
55 of 216 on ionode
56 of 216 on ionode
57 of 216 on ionode
58 of 216 on ionode
59 of 216 on ionode
60 of 216 on ionode
61 of 216 on ionode
62 of 216 on ionode
63 of 216 on ionode
64 of 216 on ionode
65 of 216 on ionode
66 of 216 on ionode
67 of 216 on ionode
68 of 216 on ionode
69 of 216 on ionode
70 of 216 on ionode
71 of 216 on ionode
72 of 216 on ionode
73 of 216 on ionode
74 of 216 on ionode
75 of 216 on ionode
76 of 216 on ionode
77 of 216 on ionode
78 of 216 on ionode
79 of 216 on ionode
80 of 216 on ionode
81 of 216 on ionode
82 of 216 on ionode
83 of 216 on ionode
84 of 216 on ionode
85 of 216 on ionode
86 of 216 on ionode
87 of 216 on ionode
88 of 216 on ionode
89 of 216 on ionode
90 of 216 on ionode
91 of 216 on ionode
92 of 216 on ionode
93 of 216 on ionode
94 of 216 on ionode
95 of 216 on ionode
96 of 216 on ionode
97 of 216 on ionode
98 of 216 on ionode
99 of 216 on ionode
100 of 216 on ionode
101 of 216 on ionode
102 of 216 on ionode
103 of 216 on ionode
104 of 216 on ionode
105 of 216 on ionode
106 of 216 on ionode
107 of 216 on ionode
108 of 216 on ionode
109 of 216 on ionode
110 of 216 on ionode
111 of 216 on ionode
112 of 216 on ionode
113 of 216 on ionode
114 of 216 on ionode
115 of 216 on ionode
116 of 216 on ionode
117 of 216 on ionode
118 of 216 on ionode
119 of 216 on ionode
120 of 216 on ionode
121 of 216 on ionode
122 of 216 on ionode
123 of 216 on ionode
124 of 216 on ionode
125 of 216 on ionode
126 of 216 on ionode
127 of 216 on ionode
128 of 216 on ionode
129 of 216 on ionode
130 of 216 on ionode
131 of 216 on ionode
132 of 216 on ionode
133 of 216 on ionode
134 of 216 on ionode
135 of 216 on ionode
136 of 216 on ionode
137 of 216 on ionode
138 of 216 on ionode
139 of 216 on ionode
140 of 216 on ionode
141 of 216 on ionode
142 of 216 on ionode
143 of 216 on ionode
144 of 216 on ionode
145 of 216 on ionode
146 of 216 on ionode
147 of 216 on ionode
148 of 216 on ionode
149 of 216 on ionode
150 of 216 on ionode
151 of 216 on ionode
152 of 216 on ionode
153 of 216 on ionode
154 of 216 on ionode
155 of 216 on ionode
156 of 216 on ionode
157 of 216 on ionode
158 of 216 on ionode
159 of 216 on ionode
160 of 216 on ionode
161 of 216 on ionode
162 of 216 on ionode
163 of 216 on ionode
164 of 216 on ionode
165 of 216 on ionode
166 of 216 on ionode
167 of 216 on ionode
168 of 216 on ionode
169 of 216 on ionode
170 of 216 on ionode
171 of 216 on ionode
172 of 216 on ionode
173 of 216 on ionode
174 of 216 on ionode
175 of 216 on ionode
176 of 216 on ionode
177 of 216 on ionode
178 of 216 on ionode
179 of 216 on ionode
180 of 216 on ionode
181 of 216 on ionode
182 of 216 on ionode
183 of 216 on ionode
184 of 216 on ionode
185 of 216 on ionode
186 of 216 on ionode
187 of 216 on ionode
188 of 216 on ionode
189 of 216 on ionode
190 of 216 on ionode
191 of 216 on ionode
192 of 216 on ionode
193 of 216 on ionode
194 of 216 on ionode
195 of 216 on ionode
196 of 216 on ionode
197 of 216 on ionode
198 of 216 on ionode
199 of 216 on ionode
200 of 216 on ionode
201 of 216 on ionode
202 of 216 on ionode
203 of 216 on ionode
204 of 216 on ionode
205 of 216 on ionode
206 of 216 on ionode
207 of 216 on ionode
208 of 216 on ionode
209 of 216 on ionode
210 of 216 on ionode
211 of 216 on ionode
212 of 216 on ionode
213 of 216 on ionode
214 of 216 on ionode
215 of 216 on ionode
216 of 216 on ionode
k points = 216 in 4 pools
1 of 54 on ionode
2 of 54 on ionode
3 of 54 on ionode
4 of 54 on ionode
5 of 54 on ionode
6 of 54 on ionode
7 of 54 on ionode
8 of 54 on ionode
9 of 54 on ionode
10 of 54 on ionode
11 of 54 on ionode
12 of 54 on ionode
13 of 54 on ionode
14 of 54 on ionode
15 of 54 on ionode
16 of 54 on ionode
17 of 54 on ionode
18 of 54 on ionode
19 of 54 on ionode
20 of 54 on ionode
21 of 54 on ionode
22 of 54 on ionode
23 of 54 on ionode
24 of 54 on ionode
25 of 54 on ionode
26 of 54 on ionode
27 of 54 on ionode
28 of 54 on ionode
29 of 54 on ionode
30 of 54 on ionode
31 of 54 on ionode
32 of 54 on ionode
33 of 54 on ionode
34 of 54 on ionode
35 of 54 on ionode
36 of 54 on ionode
37 of 54 on ionode
38 of 54 on ionode
39 of 54 on ionode
40 of 54 on ionode
41 of 54 on ionode
42 of 54 on ionode
43 of 54 on ionode
44 of 54 on ionode
45 of 54 on ionode
46 of 54 on ionode
47 of 54 on ionode
48 of 54 on ionode
49 of 54 on ionode
50 of 54 on ionode
51 of 54 on ionode
52 of 54 on ionode
53 of 54 on ionode
54 of 54 on ionode
AMN calculated
MMN
k points = 216 in 1 pools
1 of 216 on ionode
2 of 216 on ionode
3 of 216 on ionode
4 of 216 on ionode
5 of 216 on ionode
6 of 216 on ionode
7 of 216 on ionode
8 of 216 on ionode
9 of 216 on ionode
10 of 216 on ionode
11 of 216 on ionode
12 of 216 on ionode
13 of 216 on ionode
14 of 216 on ionode
15 of 216 on ionode
16 of 216 on ionode
17 of 216 on ionode
18 of 216 on ionode
19 of 216 on ionode
20 of 216 on ionode
21 of 216 on ionode
22 of 216 on ionode
23 of 216 on ionode
24 of 216 on ionode
25 of 216 on ionode
26 of 216 on ionode
27 of 216 on ionode
28 of 216 on ionode
29 of 216 on ionode
30 of 216 on ionode
31 of 216 on ionode
32 of 216 on ionode
33 of 216 on ionode
34 of 216 on ionode
35 of 216 on ionode
36 of 216 on ionode
37 of 216 on ionode
38 of 216 on ionode
39 of 216 on ionode
40 of 216 on ionode
41 of 216 on ionode
42 of 216 on ionode
43 of 216 on ionode
44 of 216 on ionode
45 of 216 on ionode
46 of 216 on ionode
47 of 216 on ionode
48 of 216 on ionode
49 of 216 on ionode
50 of 216 on ionode
51 of 216 on ionode
52 of 216 on ionode
53 of 216 on ionode
54 of 216 on ionode
55 of 216 on ionode
56 of 216 on ionode
57 of 216 on ionode
58 of 216 on ionode
59 of 216 on ionode
60 of 216 on ionode
61 of 216 on ionode
62 of 216 on ionode
63 of 216 on ionode
64 of 216 on ionode
65 of 216 on ionode
66 of 216 on ionode
67 of 216 on ionode
68 of 216 on ionode
69 of 216 on ionode
70 of 216 on ionode
71 of 216 on ionode
72 of 216 on ionode
73 of 216 on ionode
74 of 216 on ionode
75 of 216 on ionode
76 of 216 on ionode
77 of 216 on ionode
78 of 216 on ionode
79 of 216 on ionode
80 of 216 on ionode
81 of 216 on ionode
82 of 216 on ionode
83 of 216 on ionode
84 of 216 on ionode
85 of 216 on ionode
86 of 216 on ionode
87 of 216 on ionode
88 of 216 on ionode
89 of 216 on ionode
90 of 216 on ionode
91 of 216 on ionode
92 of 216 on ionode
93 of 216 on ionode
94 of 216 on ionode
95 of 216 on ionode
96 of 216 on ionode
97 of 216 on ionode
98 of 216 on ionode
99 of 216 on ionode
100 of 216 on ionode
101 of 216 on ionode
102 of 216 on ionode
103 of 216 on ionode
104 of 216 on ionode
105 of 216 on ionode
106 of 216 on ionode
107 of 216 on ionode
108 of 216 on ionode
109 of 216 on ionode
110 of 216 on ionode
111 of 216 on ionode
112 of 216 on ionode
113 of 216 on ionode
114 of 216 on ionode
115 of 216 on ionode
116 of 216 on ionode
117 of 216 on ionode
118 of 216 on ionode
119 of 216 on ionode
120 of 216 on ionode
121 of 216 on ionode
122 of 216 on ionode
123 of 216 on ionode
124 of 216 on ionode
125 of 216 on ionode
126 of 216 on ionode
127 of 216 on ionode
128 of 216 on ionode
129 of 216 on ionode
130 of 216 on ionode
131 of 216 on ionode
132 of 216 on ionode
133 of 216 on ionode
134 of 216 on ionode
135 of 216 on ionode
136 of 216 on ionode
137 of 216 on ionode
138 of 216 on ionode
139 of 216 on ionode
140 of 216 on ionode
141 of 216 on ionode
142 of 216 on ionode
143 of 216 on ionode
144 of 216 on ionode
145 of 216 on ionode
146 of 216 on ionode
147 of 216 on ionode
148 of 216 on ionode
149 of 216 on ionode
150 of 216 on ionode
151 of 216 on ionode
152 of 216 on ionode
153 of 216 on ionode
154 of 216 on ionode
155 of 216 on ionode
156 of 216 on ionode
157 of 216 on ionode
158 of 216 on ionode
159 of 216 on ionode
160 of 216 on ionode
161 of 216 on ionode
162 of 216 on ionode
163 of 216 on ionode
164 of 216 on ionode
165 of 216 on ionode
166 of 216 on ionode
167 of 216 on ionode
168 of 216 on ionode
169 of 216 on ionode
170 of 216 on ionode
171 of 216 on ionode
172 of 216 on ionode
173 of 216 on ionode
174 of 216 on ionode
175 of 216 on ionode
176 of 216 on ionode
177 of 216 on ionode
178 of 216 on ionode
179 of 216 on ionode
180 of 216 on ionode
181 of 216 on ionode
182 of 216 on ionode
183 of 216 on ionode
184 of 216 on ionode
185 of 216 on ionode
186 of 216 on ionode
187 of 216 on ionode
188 of 216 on ionode
189 of 216 on ionode
190 of 216 on ionode
191 of 216 on ionode
192 of 216 on ionode
193 of 216 on ionode
194 of 216 on ionode
195 of 216 on ionode
196 of 216 on ionode
197 of 216 on ionode
198 of 216 on ionode
199 of 216 on ionode
200 of 216 on ionode
201 of 216 on ionode
202 of 216 on ionode
203 of 216 on ionode
204 of 216 on ionode
205 of 216 on ionode
206 of 216 on ionode
207 of 216 on ionode
208 of 216 on ionode
209 of 216 on ionode
210 of 216 on ionode
211 of 216 on ionode
212 of 216 on ionode
213 of 216 on ionode
214 of 216 on ionode
215 of 216 on ionode
216 of 216 on ionode
k points = 216 in 4 pools
1 of 54 on ionode
2 of 54 on ionode
3 of 54 on ionode
4 of 54 on ionode
5 of 54 on ionode
6 of 54 on ionode
7 of 54 on ionode
8 of 54 on ionode
9 of 54 on ionode
10 of 54 on ionode
11 of 54 on ionode
12 of 54 on ionode
13 of 54 on ionode
14 of 54 on ionode
15 of 54 on ionode
16 of 54 on ionode
17 of 54 on ionode
18 of 54 on ionode
19 of 54 on ionode
20 of 54 on ionode
21 of 54 on ionode
22 of 54 on ionode
23 of 54 on ionode
24 of 54 on ionode
25 of 54 on ionode
26 of 54 on ionode
27 of 54 on ionode
28 of 54 on ionode
29 of 54 on ionode
30 of 54 on ionode
31 of 54 on ionode
32 of 54 on ionode
33 of 54 on ionode
34 of 54 on ionode
35 of 54 on ionode
36 of 54 on ionode
37 of 54 on ionode
38 of 54 on ionode
39 of 54 on ionode
40 of 54 on ionode
41 of 54 on ionode
42 of 54 on ionode
43 of 54 on ionode
44 of 54 on ionode
45 of 54 on ionode
46 of 54 on ionode
47 of 54 on ionode
48 of 54 on ionode
49 of 54 on ionode
50 of 54 on ionode
51 of 54 on ionode
52 of 54 on ionode
53 of 54 on ionode
54 of 54 on ionode
MMN calculated
Running Wannier90
@ -817,13 +496,13 @@
( 0.16574 0.16574 0.33426) : 2.12921
-------------------------------------------------------------------
WANNIER : 11.23s CPU 11.31s WALL ( 1 calls)
WANNIER : 2.36s CPU 4.27s WALL ( 1 calls)
-------------------------------------------------------------------
Calculating kgmap
Progress kgmap: ########################################
kmaps : 0.07s CPU 0.07s WALL ( 1 calls)
kmaps : 0.00s CPU 0.03s WALL ( 1 calls)
Symmetries of Bravais lattice: 48
Symmetries of crystal: 48
@ -898,20 +577,35 @@
Velocity matrix elements calculated
Bloch2wane: 1 / 8
Bloch2wane: 2 / 8
Bloch2wane: 3 / 8
Bloch2wane: 4 / 8
Bloch2wane: 5 / 8
Bloch2wane: 6 / 8
Bloch2wane: 7 / 8
Bloch2wane: 8 / 8
Bloch2wanp: 1 / 5
Bloch2wanp: 2 / 5
Bloch2wanp: 3 / 5
Bloch2wanp: 4 / 5
Bloch2wanp: 5 / 5
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
===================================================================
Memory usage: VmHWM = 65Mb
VmPeak = 332Mb
Memory usage: VmHWM = 110Mb
VmPeak = 453Mb
===================================================================
Using q-mesh file: ./LGX.txt
Size of q point mesh for interpolation: 100
Using k-mesh file: ./LGX.txt
Size of k point mesh for interpolation: 200
Max number of k points per pool: 200
Max number of k points per pool: 50
Fermi energy coarse grid = 0.000000 eV
Fermi energy coarse grid = 6.255484 eV
===================================================================
@ -919,11 +613,11 @@
===================================================================
ibndmin = 1 ebndmin = -0.137
ibndmax = 2 ebndmax = 0.147
ibndmin = 2 ebndmin = 0.313
ibndmax = 6 ebndmax = 0.606
Number of ep-matrix elements per pool : 2400 ~= 18.75 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 3750 ~= 29.30 Kb (@ 8 bytes/ DP)
A selecq.fmt file was found but re-created because selecqread == .FALSE.
Number selected, total 100 100
@ -931,40 +625,40 @@
Progression iq (fine) = 100/ 100
===================================================================
Memory usage: VmHWM = 65Mb
VmPeak = 332Mb
Memory usage: VmHWM = 110Mb
VmPeak = 453Mb
===================================================================
Unfolding on the coarse grid
elphon_wrap : 21.45s CPU 22.08s WALL ( 1 calls)
elphon_wrap : 5.50s CPU 7.69s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 0.18s CPU 0.18s WALL ( 9 calls)
set_drhoc : 0.04s CPU 0.04s WALL ( 9 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls)
init_us_1 : 0.00s CPU 0.00s WALL ( 2 calls)
Electron-Phonon interpolation
ephwann : 4.59s CPU 5.05s WALL ( 1 calls)
ep-interp : 3.39s CPU 3.80s WALL ( 100 calls)
ephwann : 1.49s CPU 2.23s WALL ( 1 calls)
ep-interp : 0.95s CPU 1.10s WALL ( 100 calls)
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
Ham: step 2 : 0.03s CPU 0.03s WALL ( 1 calls)
ep: step 1 : 0.01s CPU 0.01s WALL ( 48 calls)
ep: step 2 : 0.46s CPU 0.46s WALL ( 48 calls)
Ham: step 2 : 0.00s CPU 0.01s WALL ( 1 calls)
ep: step 1 : 0.00s CPU 0.01s WALL ( 48 calls)
ep: step 2 : 1.24s CPU 1.96s WALL ( 1 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 100 calls)
HamW2B : 0.48s CPU 0.49s WALL ( 20791 calls)
ephW2Bp : 0.22s CPU 0.56s WALL ( 100 calls)
ephW2B : 0.16s CPU 0.17s WALL ( 3539 calls)
vmewan2bloch : 2.24s CPU 2.29s WALL ( 20000 calls)
vmewan2bloch : 2.24s CPU 2.29s WALL ( 20000 calls)
HamW2B : 0.11s CPU 0.11s WALL ( 5175 calls)
ephW2Bp : 0.15s CPU 0.28s WALL ( 100 calls)
ephW2B : 0.18s CPU 0.19s WALL ( 2500 calls)
vmewan2bloch : 0.46s CPU 0.48s WALL ( 5000 calls)
vmewan2bloch : 0.46s CPU 0.48s WALL ( 5000 calls)
Total program execution
EPW : 37.61s CPU 38.83s WALL
EPW : 9.61s CPU 14.55s WALL
Please consider citing:

139
test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=epw5.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 16Sep2019 at 11:39:51
Program EPW v.5.2.0 starts on 9Jul2020 at 18:54:48
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -37,9 +37,11 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
Fft bands division: nmany = 1
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
@ -91,15 +93,12 @@
EPW : 0.00s CPU 0.00s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Using si.ukk from disk
-------------------------------------------------------------------
Using kmap and kgmap from disk
Do not need to read .epb files; read .fmt files
@ -117,21 +116,19 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 12Mb
VmPeak = 273Mb
Memory usage: VmHWM = 55Mb
VmPeak = 386Mb
===================================================================
Using uniform q-mesh: 7 7 7
Size of q point mesh for interpolation: 343
Using uniform MP k-mesh: 7 7 7
Size of k point mesh for interpolation: 40
Max number of k points per pool: 40
Max number of k points per pool: 10
Fermi energy coarse grid = 0.000000 eV
Fermi energy coarse grid = 6.255484 eV
Fermi energy is calculated from the fine k-mesh: Ef = 6.339674 eV
Warning: check if difference with Fermi level fine grid makes sense
Fermi energy is calculated from the fine k-mesh: Ef = 6.339672 eV
===================================================================
Applying a scissor shift of 0.70000 eV to the CB 5
@ -140,7 +137,15 @@
ibndmax = 7 ebndmax = 0.757
Number of ep-matrix elements per pool : 4320 ~= 33.75 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 1080 ~= 8.44 Kb (@ 8 bytes/ DP)
File ./Fepmatkq1/si.epmatkq1_0 deleted, as requested
File ./Fsparse/sparse_0 deleted, as requested
File ./Fepmatkqcb1/si.epmatkqcb1_0 deleted, as requested
File ./Fsparsecb/sparsecb_0 deleted, as requested
A selecq.fmt file was found but re-created because selecqread == .FALSE.
Number selected, total 50 50
@ -151,27 +156,27 @@
Number selected, total 300 300
We only need to compute 343 q-points
Valence band maximum = 6.255486 eV
Conduction band minimum = 7.660801 eV
Valence band maximum = 6.255484 eV
Conduction band minimum = 7.660802 eV
Temperature 400.000 K
Mobility VB Fermi level = 6.861901 eV
Mobility CB Fermi level = 7.030497 eV
Mobility VB Fermi level = 6.861898 eV
Mobility CB Fermi level = 7.030499 eV
Temperature 500.000 K
Mobility VB Fermi level = 7.013560 eV
Mobility CB Fermi level = 6.872903 eV
Mobility VB Fermi level = 7.013557 eV
Mobility CB Fermi level = 6.872905 eV
===================================================================
Scattering rate for IBTE
===================================================================
Restart and restart_freq inputs deactivated (restart point at every q-points).
Restart and restart_step inputs deactivated (restart point at every q-points).
No intermediate mobility will be shown.
Fermi Surface thickness = 4.000000 eV
This is computed with respect to the fine Fermi level 6.339674 eV
Only states between 2.339674 eV and 10.339674 eV will be included
This is computed with respect to the fine Fermi level 6.339672 eV
Only states between 2.339672 eV and 10.339672 eV will be included
Save matrix elements larger than threshold: 0.236107215342E-22
@ -187,83 +192,79 @@
epmatkqread automatically changed to .TRUE. as all scattering have been computed.
===================================================================
Memory usage: VmHWM = 20Mb
VmPeak = 298Mb
Memory usage: VmHWM = 65Mb
VmPeak = 495Mb
===================================================================
Number of elements per core 1060
Number of elements per core 265
Symmetry mapping finished
=============================================================================================
BTE in the self-energy relaxation time approximation (SERTA)
=============================================================================================
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 0.00000E+00 0.162609E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.162609E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.162609E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.139903E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.139903E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.139903E+00
400.000 7.0305 0.10000E+14 0.00000E+00 0.162667E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.162667E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.162667E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.139942E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.139942E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.139942E+00
=============================================================================================
Start solving iterative Boltzmann Transport Equation
=============================================================================================
Iteration number: 1
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 0.00000E+00 0.134192E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.134192E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.134192E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.118473E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.118473E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.118473E+00
0.134192E+00 Max error
400.000 7.0305 0.10000E+14 0.00000E+00 0.134240E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.134240E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.134240E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.118507E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.118507E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.118507E+00
0.134240E+00 Max error
Iteration number: 2
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 0.00000E+00 0.139218E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.139218E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.139218E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.122040E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.122040E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.122040E+00
0.502576E-02 Max error
400.000 7.0305 0.10000E+14 0.00000E+00 0.139268E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.139268E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.139268E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.122075E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.122075E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.122075E+00
0.502731E-02 Max error
Iteration number: 3
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 0.00000E+00 0.138325E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.138325E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.138325E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.121426E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.121426E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.121426E+00
0.892912E-03 Max error
400.000 7.0305 0.10000E+14 0.00000E+00 0.138374E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.138374E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.138374E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.121460E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.121460E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.121460E+00
0.893164E-03 Max error
Iteration number: 4
=============================================================================================
The iteration reached the maximum but did not converge.
=============================================================================================
@ -278,21 +279,21 @@
Electron-Phonon interpolation
ephwann : 3.77s CPU 5.07s WALL ( 1 calls)
ep-interp : 3.52s CPU 4.82s WALL ( 343 calls)
ephwann : 1.47s CPU 3.42s WALL ( 1 calls)
ep-interp : 1.30s CPU 3.19s WALL ( 343 calls)
DynW2B : 0.01s CPU 0.01s WALL ( 343 calls)
HamW2B : 0.31s CPU 0.35s WALL ( 13780 calls)
ephW2Bp : 0.95s CPU 1.95s WALL ( 343 calls)
ephW2B : 0.31s CPU 0.35s WALL ( 6860 calls)
print_ibte : 0.24s CPU 0.26s WALL ( 343 calls)
vmewan2bloch : 1.44s CPU 1.61s WALL ( 13720 calls)
vmewan2bloch : 1.44s CPU 1.61s WALL ( 13720 calls)
HamW2B : 0.09s CPU 0.10s WALL ( 3445 calls)
ephW2Bp : 0.47s CPU 1.01s WALL ( 343 calls)
ephW2B : 0.13s CPU 0.14s WALL ( 1715 calls)
print_ibte : 0.20s CPU 1.43s WALL ( 343 calls)
vmewan2bloch : 0.36s CPU 0.40s WALL ( 3430 calls)
vmewan2bloch : 0.36s CPU 0.40s WALL ( 3430 calls)
kpoint_paral : 0.00s CPU 0.00s WALL ( 1 calls)
Total program execution
EPW : 3.77s CPU 5.08s WALL
EPW : 1.48s CPU 3.42s WALL
Please consider citing:

125
test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=epw6.in.args=5
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 14Sep2019 at 17:32:59
Program EPW v.5.2.0 starts on 9Jul2020 at 18:54:52
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -37,9 +37,11 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
Fft bands division: nmany = 1
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
@ -91,15 +93,12 @@
EPW : 0.00s CPU 0.00s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Using si.ukk from disk
-------------------------------------------------------------------
Using kmap and kgmap from disk
Do not need to read .epb files; read .fmt files
@ -117,17 +116,17 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 12Mb
VmPeak = 273Mb
Memory usage: VmHWM = 55Mb
VmPeak = 386Mb
===================================================================
Using uniform q-mesh: 7 7 7
Size of q point mesh for interpolation: 343
Using uniform MP k-mesh: 7 7 7
Size of k point mesh for interpolation: 40
Max number of k points per pool: 40
Max number of k points per pool: 10
Fermi energy coarse grid = 0.000000 eV
Fermi energy coarse grid = 6.255484 eV
===================================================================
@ -140,32 +139,38 @@
ibndmax = 5 ebndmax = 0.591
Number of ep-matrix elements per pool : 120 ~= 0.94 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 30 ~= 0.23 Kb (@ 8 bytes/ DP)
File ./Fepmatkqcb1/si.epmatkqcb1_0 deleted, as requested
File ./Fsparsecb/sparsecb_0 deleted, as requested
A selecq.fmt file was found but re-created because selecqread == .FALSE.
Number selected, total 50 263
We only need to compute 58 q-points
Valence band maximum = 6.255486 eV
Conduction band minimum = 7.660801 eV
Valence band maximum = 6.255484 eV
Conduction band minimum = 7.660802 eV
Temperature 400.000 K
Mobility CB Fermi level = 7.030497 eV
Mobility CB Fermi level = 7.030499 eV
Temperature 500.000 K
Mobility CB Fermi level = 6.872904 eV
Mobility CB Fermi level = 6.872905 eV
===================================================================
Scattering rate for IBTE
===================================================================
Restart and restart_freq inputs deactivated (restart point at every q-points).
Restart and restart_step inputs deactivated (restart point at every q-points).
No intermediate mobility will be shown.
Fermi Surface thickness = 0.500000 eV
This is computed with respect to the fine Fermi level 7.560801 eV
Only states between 7.060801 eV and 8.060801 eV will be included
Save matrix elements larger than threshold: 0.849985975231E-21
Progression iq (fine) = 50/ 58
400.000 7.0305 0.100001E+14
500.000 6.8729 0.999996E+13
@ -173,83 +178,79 @@
epmatkqread automatically changed to .TRUE. as all scattering have been computed.
===================================================================
Memory usage: VmHWM = 20Mb
VmPeak = 298Mb
Memory usage: VmHWM = 65Mb
VmPeak = 495Mb
===================================================================
Number of elements per core 144
Number of elements per core 36
Symmetry mapping finished
=============================================================================================
BTE in the self-energy relaxation time approximation (SERTA)
=============================================================================================
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 0.00000E+00 0.162755E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.162755E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.162755E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.140255E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.140255E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.140255E+00
400.000 7.0305 0.10000E+14 0.00000E+00 0.162793E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.162793E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.162793E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.140282E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.140282E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.140282E+00
=============================================================================================
Start solving iterative Boltzmann Transport Equation
=============================================================================================
Iteration number: 1
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 0.00000E+00 0.134305E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.134305E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.134305E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.118603E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.118603E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.118603E+00
0.134305E+00 Max error
400.000 7.0305 0.10000E+14 0.00000E+00 0.134336E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.134336E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.134336E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.118625E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.118625E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.118625E+00
0.134336E+00 Max error
Iteration number: 2
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 0.00000E+00 0.139335E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.139335E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.139335E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.122197E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.122197E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.122197E+00
0.502994E-02 Max error
400.000 7.0305 0.10000E+14 0.00000E+00 0.139367E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.139367E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.139367E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.122220E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.122220E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.122220E+00
0.503091E-02 Max error
Iteration number: 3
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 0.00000E+00 0.138441E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.138441E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.138441E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.121579E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.121579E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.121579E+00
0.893382E-03 Max error
400.000 7.0305 0.10000E+14 0.00000E+00 0.138474E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.138474E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.138474E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.121602E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.121602E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.121602E+00
0.893536E-03 Max error
Iteration number: 4
=============================================================================================
The iteration reached the maximum but did not converge.
=============================================================================================
@ -264,21 +265,21 @@
Electron-Phonon interpolation
ephwann : 0.51s CPU 0.70s WALL ( 1 calls)
ep-interp : 0.26s CPU 0.45s WALL ( 58 calls)
ephwann : 0.32s CPU 0.70s WALL ( 1 calls)
ep-interp : 0.14s CPU 0.47s WALL ( 58 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 58 calls)
HamW2B : 0.05s CPU 0.06s WALL ( 2380 calls)
ephW2Bp : 0.15s CPU 0.31s WALL ( 58 calls)
ephW2B : 0.00s CPU 0.01s WALL ( 72 calls)
print_ibte : 0.00s CPU 0.01s WALL ( 58 calls)
vmewan2bloch : 0.02s CPU 0.02s WALL ( 144 calls)
vmewan2bloch : 0.02s CPU 0.02s WALL ( 144 calls)
HamW2B : 0.01s CPU 0.02s WALL ( 595 calls)
ephW2Bp : 0.08s CPU 0.17s WALL ( 58 calls)
ephW2B : 0.00s CPU 0.00s WALL ( 24 calls)
print_ibte : 0.03s CPU 0.26s WALL ( 58 calls)
vmewan2bloch : 0.00s CPU 0.01s WALL ( 48 calls)
vmewan2bloch : 0.00s CPU 0.01s WALL ( 48 calls)
kpoint_paral : 0.00s CPU 0.00s WALL ( 1 calls)
Total program execution
EPW : 0.51s CPU 0.70s WALL
EPW : 0.32s CPU 0.71s WALL
Please consider citing:

155
test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=epw7.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 14Sep2019 at 17:35: 4
Program EPW v.5.2.0 starts on 9Jul2020 at 18:54:54
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -37,9 +37,11 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
Fft bands division: nmany = 1
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
@ -91,15 +93,12 @@
EPW : 0.00s CPU 0.00s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Using si.ukk from disk
-------------------------------------------------------------------
Using kmap and kgmap from disk
Do not need to read .epb files; read .fmt files
@ -117,17 +116,17 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 12Mb
VmPeak = 273Mb
Memory usage: VmHWM = 53Mb
VmPeak = 386Mb
===================================================================
Using uniform q-mesh: 7 7 7
Size of q point mesh for interpolation: 343
Using uniform MP k-mesh: 7 7 7
Size of k point mesh for interpolation: 40
Max number of k points per pool: 40
Max number of k points per pool: 10
Fermi energy coarse grid = 0.000000 eV
Fermi energy coarse grid = 6.255484 eV
===================================================================
@ -140,145 +139,135 @@
ibndmax = 5 ebndmax = 0.591
Number of ep-matrix elements per pool : 120 ~= 0.94 Kb (@ 8 bytes/ DP)
Number of elements per core 144
Number of ep-matrix elements per pool : 30 ~= 0.23 Kb (@ 8 bytes/ DP)
Number of elements per core 36
Symmetry mapping finished
=============================================================================================
BTE in the self-energy relaxation time approximation (SERTA)
=============================================================================================
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 0.00000E+00 0.162755E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.162755E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.162755E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.140255E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.140255E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.140255E+00
400.000 7.0305 0.10000E+14 0.00000E+00 0.162793E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.162793E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.162793E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.140282E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.140282E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.140282E+00
=============================================================================================
Start solving iterative Boltzmann Transport Equation
=============================================================================================
Iteration number: 1
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 0.00000E+00 0.134305E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.134305E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.134305E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.118603E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.118603E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.118603E+00
0.134305E+00 Max error
400.000 7.0305 0.10000E+14 0.00000E+00 0.134336E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.134336E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.134336E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.118625E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.118625E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.118625E+00
0.134336E+00 Max error
Iteration number: 2
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 0.00000E+00 0.139335E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.139335E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.139335E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.122197E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.122197E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.122197E+00
0.502994E-02 Max error
400.000 7.0305 0.10000E+14 0.00000E+00 0.139367E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.139367E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.139367E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.122220E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.122220E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.122220E+00
0.503091E-02 Max error
Iteration number: 3
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 0.00000E+00 0.138441E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.138441E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.138441E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.121579E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.121579E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.121579E+00
0.893382E-03 Max error
400.000 7.0305 0.10000E+14 0.00000E+00 0.138474E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.138474E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.138474E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.121602E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.121602E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.121602E+00
0.893536E-03 Max error
Iteration number: 4
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 0.00000E+00 0.138600E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.138600E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.138600E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.121687E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.121687E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.121687E+00
0.159012E-03 Max error
400.000 7.0305 0.10000E+14 0.00000E+00 0.138633E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.138633E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.138633E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.121710E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.121710E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.121710E+00
0.159036E-03 Max error
Iteration number: 5
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 0.00000E+00 0.138572E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.138572E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.138572E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.121668E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.121668E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.121668E+00
0.283297E-04 Max error
400.000 7.0305 0.10000E+14 0.00000E+00 0.138604E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.138604E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.138604E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.121691E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.121691E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.121691E+00
0.283334E-04 Max error
Iteration number: 6
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 0.00000E+00 0.138577E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.138577E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.138577E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.121672E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.121672E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.121672E+00
0.504951E-05 Max error
400.000 7.0305 0.10000E+14 0.00000E+00 0.138609E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.138609E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.138609E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.121694E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.121694E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.121694E+00
0.505006E-05 Max error
Iteration number: 7
=============================================================================================
Temp Fermi Elec density Population SR Elec mobility
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
=============================================================================================
400.000 7.0305 0.10000E+14 0.00000E+00 0.138576E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.138576E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.138576E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.121671E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.121671E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.121671E+00
400.000 7.0305 0.10000E+14 0.00000E+00 0.138608E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.138608E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.138608E+00
500.000 6.8729 0.10000E+14 0.00000E+00 0.121694E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.121694E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.121694E+00
0.900213E-06 Max error
0.900291E-06 Max error
Unfolding on the coarse grid
elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
@ -289,14 +278,14 @@
Electron-Phonon interpolation
ephwann : 0.24s CPU 0.24s WALL ( 1 calls)
ephwann : 0.16s CPU 0.19s WALL ( 1 calls)
HamW2B : 0.00s CPU 0.00s WALL ( 40 calls)
HamW2B : 0.00s CPU 0.00s WALL ( 10 calls)
kpoint_paral : 0.00s CPU 0.00s WALL ( 1 calls)
Total program execution
EPW : 0.24s CPU 0.24s WALL
EPW : 0.17s CPU 0.20s WALL
Please consider citing:

181
test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=epw8.in.args=5
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 26Sep2019 at 12: 4:16
Program EPW v.5.2.0 starts on 9Jul2020 at 18:54:55
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -37,9 +37,11 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
Fft bands division: nmany = 1
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
@ -91,15 +93,12 @@
EPW : 0.00s CPU 0.00s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Using si.ukk from disk
-------------------------------------------------------------------
Using kmap and kgmap from disk
Do not need to read .epb files; read .fmt files
@ -117,17 +116,17 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 12Mb
VmPeak = 272Mb
Memory usage: VmHWM = 55Mb
VmPeak = 386Mb
===================================================================
Using uniform q-mesh: 12 12 12
Size of q point mesh for interpolation: 1728
Using uniform MP k-mesh: 12 12 12
Size of k point mesh for interpolation: 144
Max number of k points per pool: 144
Max number of k points per pool: 36
Fermi energy coarse grid = 0.000000 eV
Fermi energy coarse grid = 6.255484 eV
===================================================================
@ -139,7 +138,11 @@
ibndmax = 4 ebndmax = 0.460
Number of ep-matrix elements per pool : 3888 ~= 30.38 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 972 ~= 7.59 Kb (@ 8 bytes/ DP)
File ./Fepmatkq1/si.epmatkq1_0 deleted, as requested
File ./Fsparse/sparse_0 deleted, as requested
A selecq.fmt file was found but re-created because selecqread == .FALSE.
Number selected, total 5 13
@ -153,17 +156,17 @@
Number selected, total 45 1726
We only need to compute 47 q-points
Valence band maximum = 6.255486 eV
Conduction band minimum = 6.963670 eV
Valence band maximum = 6.255484 eV
Conduction band minimum = 6.963671 eV
Temperature 100.000 K
Mobility VB Fermi level = 6.393160 eV
Mobility VB Fermi level = 6.393157 eV
===================================================================
Scattering rate for IBTE
===================================================================
Restart and restart_freq inputs deactivated (restart point at every q-points).
Restart and restart_step inputs deactivated (restart point at every q-points).
No intermediate mobility will be shown.
Fermi Surface thickness = 0.400000 eV
@ -173,169 +176,157 @@
Save matrix elements larger than threshold: 0.372108862978E-23
Progression iq (fine) = 5/ 47
Adaptative smearing = Min: 0.096361 meV
Max: 310.734018 meV
Adaptative smearing = Min: 1.414214 meV
Max: 310.733971 meV
Progression iq (fine) = 10/ 47
Adaptative smearing = Min: 34.347175 meV
Max: 310.713338 meV
Adaptative smearing = Min: 34.675784 meV
Max: 310.555377 meV
Progression iq (fine) = 15/ 47
Adaptative smearing = Min: 48.091692 meV
Max: 313.422212 meV
Adaptative smearing = Min: 48.093136 meV
Max: 313.422287 meV
Progression iq (fine) = 20/ 47
Adaptative smearing = Min: 24.096468 meV
Max: 220.310076 meV
Adaptative smearing = Min: 24.096346 meV
Max: 220.310163 meV
Progression iq (fine) = 25/ 47
Adaptative smearing = Min: 27.525692 meV
Max: 310.279980 meV
Adaptative smearing = Min: 27.525571 meV
Max: 310.280102 meV
Progression iq (fine) = 30/ 47
Adaptative smearing = Min: 24.292997 meV
Max: 220.107073 meV
Adaptative smearing = Min: 24.292894 meV
Max: 220.107559 meV
Progression iq (fine) = 35/ 47
Adaptative smearing = Min: 35.094914 meV
Max: 310.743259 meV
Adaptative smearing = Min: 35.094808 meV
Max: 310.743633 meV
Progression iq (fine) = 40/ 47
Adaptative smearing = Min: 33.784630 meV
Max: 306.180624 meV
Adaptative smearing = Min: 33.784380 meV
Max: 306.181024 meV
Progression iq (fine) = 45/ 47
Adaptative smearing = Min: 24.278242 meV
Max: 310.197232 meV
Adaptative smearing = Min: 24.278218 meV
Max: 310.197603 meV
100.000 6.3932 0.999994E+13
epmatkqread automatically changed to .TRUE. as all scattering have been computed.
===================================================================
Memory usage: VmHWM = 19Mb
VmPeak = 297Mb
Memory usage: VmHWM = 65Mb
VmPeak = 496Mb
===================================================================
Number of elements per core 213
Number of elements per core 51
Symmetry mapping finished
=============================================================================================
BTE in the self-energy relaxation time approximation (SERTA)
=============================================================================================
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 6.3932 0.99999E+13 0.00000E+00 0.831225E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.831225E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.831225E+00
100.000 6.3932 0.99999E+13 0.00000E+00 0.830666E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.830666E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.830666E+00
=============================================================================================
Start solving iterative Boltzmann Transport Equation
=============================================================================================
Iteration number: 1
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 6.3932 0.99999E+13 0.00000E+00 0.804073E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.804073E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.804073E+00
0.804073E+00 Max error
100.000 6.3932 0.99999E+13 0.00000E+00 0.803538E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.803538E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.803538E+00
0.803538E+00 Max error
Iteration number: 2
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 6.3932 0.99999E+13 0.00000E+00 0.805903E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.805903E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.805903E+00
0.182950E-02 Max error
100.000 6.3932 0.99999E+13 0.00000E+00 0.805361E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.805361E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.805361E+00
0.182319E-02 Max error
Iteration number: 3
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 6.3932 0.99999E+13 0.00000E+00 0.806382E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.806382E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.806382E+00
0.479778E-03 Max error
100.000 6.3932 0.99999E+13 0.00000E+00 0.805839E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.805839E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.805839E+00
0.478186E-03 Max error
Iteration number: 4
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 6.3932 0.99999E+13 0.00000E+00 0.806509E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.806509E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.806509E+00
0.126608E-03 Max error
100.000 6.3932 0.99999E+13 0.00000E+00 0.805965E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.805965E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.805965E+00
0.126201E-03 Max error
Iteration number: 5
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 6.3932 0.99999E+13 0.00000E+00 0.806543E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.806543E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.806543E+00
0.336572E-04 Max error
100.000 6.3932 0.99999E+13 0.00000E+00 0.805999E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.805999E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.805999E+00
0.335507E-04 Max error
Iteration number: 6
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 6.3932 0.99999E+13 0.00000E+00 0.806552E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.806552E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.806552E+00
0.902393E-05 Max error
100.000 6.3932 0.99999E+13 0.00000E+00 0.806008E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.806008E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.806008E+00
0.899540E-05 Max error
Iteration number: 7
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 6.3932 0.99999E+13 0.00000E+00 0.806554E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.806554E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.806554E+00
0.244305E-05 Max error
100.000 6.3932 0.99999E+13 0.00000E+00 0.806010E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.806010E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.806010E+00
0.243520E-05 Max error
Iteration number: 8
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 6.3932 0.99999E+13 0.00000E+00 0.806555E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.806555E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.806555E+00
100.000 6.3932 0.99999E+13 0.00000E+00 0.806011E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.806011E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.806011E+00
0.668627E-06 Max error
0.666402E-06 Max error
Unfolding on the coarse grid
elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
@ -346,21 +337,21 @@
Electron-Phonon interpolation
ephwann : 1.01s CPU 1.16s WALL ( 1 calls)
ep-interp : 0.61s CPU 0.76s WALL ( 47 calls)
ephwann : 0.37s CPU 0.72s WALL ( 1 calls)
ep-interp : 0.16s CPU 0.47s WALL ( 47 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 47 calls)
HamW2B : 0.16s CPU 0.17s WALL ( 6984 calls)
ephW2Bp : 0.14s CPU 0.27s WALL ( 47 calls)
ephW2B : 0.01s CPU 0.01s WALL ( 63 calls)
print_ibte : 0.01s CPU 0.01s WALL ( 47 calls)
vmewan2bloch : 0.02s CPU 0.02s WALL ( 173 calls)
vmewan2bloch : 0.02s CPU 0.02s WALL ( 173 calls)
HamW2B : 0.04s CPU 0.04s WALL ( 1746 calls)
ephW2Bp : 0.07s CPU 0.14s WALL ( 47 calls)
ephW2B : 0.00s CPU 0.00s WALL ( 21 calls)
print_ibte : 0.03s CPU 0.23s WALL ( 47 calls)
vmewan2bloch : 0.01s CPU 0.01s WALL ( 89 calls)
vmewan2bloch : 0.01s CPU 0.01s WALL ( 89 calls)
kpoint_paral : 0.00s CPU 0.00s WALL ( 1 calls)
Total program execution
EPW : 1.01s CPU 1.16s WALL
EPW : 0.38s CPU 0.72s WALL
Please consider citing:

64
test-suite/epw_mob_polar/benchmark.out.git.inp=epw1.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 22Apr2020 at 17:57:26
Program EPW v.5.2.0 starts on 9Jul2020 at 18:56:49
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -43,6 +43,10 @@
K-points division: npool = 4
Fft bands division: nmany = 1
WARNING: The specified dis_win_min is ignored.
You should instead use bands_skipped = 'exclude_bands = ...'
to control the lower bound of band manifold.
Reading xml data from directory:
./gan.save/
@ -138,9 +142,9 @@
l(2) = 0
l(3) = 1
l(4) = 1
EPW : 0.29s CPU 0.30s WALL
EPW : 0.26s CPU 0.30s WALL
EPW : 0.48s CPU 0.48s WALL
EPW : 0.42s CPU 0.45s WALL
-------------------------------------------------------------------
Wannierization on 2 x 2 x 2 electronic grid
@ -211,13 +215,13 @@
( 0.00000 0.56614 1.43246) : 0.71640
-------------------------------------------------------------------
WANNIER : 0.86s CPU 1.02s WALL ( 1 calls)
WANNIER : 0.75s CPU 0.98s WALL ( 1 calls)
-------------------------------------------------------------------
Calculating kgmap
Progress kgmap: ########################################
kmaps : 0.01s CPU 0.13s WALL ( 1 calls)
kmaps : 0.02s CPU 0.20s WALL ( 1 calls)
Symmetries of Bravais lattice: 24
Symmetries of crystal: 12
@ -306,11 +310,29 @@
Velocity matrix elements calculated
Bloch2wane: 1 / 8
Bloch2wane: 2 / 8
Bloch2wane: 3 / 8
Bloch2wane: 4 / 8
Bloch2wane: 5 / 8
Bloch2wane: 6 / 8
Bloch2wane: 7 / 8
Bloch2wane: 8 / 8
Bloch2wanp: 1 / 8
Bloch2wanp: 2 / 8
Bloch2wanp: 3 / 8
Bloch2wanp: 4 / 8
Bloch2wanp: 5 / 8
Bloch2wanp: 6 / 8
Bloch2wanp: 7 / 8
Bloch2wanp: 8 / 8
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
===================================================================
Memory usage: VmHWM = 194Mb
VmPeak = 2743Mb
Memory usage: VmHWM = 103Mb
VmPeak = 449Mb
===================================================================
Using q-mesh file: ./MGA.txt
@ -341,40 +363,40 @@
Progression iq (fine) = 100/ 178
===================================================================
Memory usage: VmHWM = 196Mb
VmPeak = 2764Mb
Memory usage: VmHWM = 105Mb
VmPeak = 449Mb
===================================================================
Unfolding on the coarse grid
elphon_wrap : 6.33s CPU 6.65s WALL ( 1 calls)
elphon_wrap : 4.46s CPU 5.20s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 0.82s CPU 0.83s WALL ( 9 calls)
set_drhoc : 0.71s CPU 0.71s WALL ( 9 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls)
init_us_1 : 0.01s CPU 0.01s WALL ( 2 calls)
Electron-Phonon interpolation
ephwann : 13.29s CPU 13.85s WALL ( 1 calls)
ep-interp : 9.59s CPU 9.85s WALL ( 178 calls)
ephwann : 10.65s CPU 11.44s WALL ( 1 calls)
ep-interp : 7.09s CPU 7.50s WALL ( 178 calls)
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
Ham: step 2 : 0.00s CPU 0.00s WALL ( 1 calls)
ep: step 1 : 0.00s CPU 0.00s WALL ( 96 calls)
ep: step 2 : 0.02s CPU 0.07s WALL ( 96 calls)
ep: step 2 : 7.21s CPU 7.98s WALL ( 1 calls)
DynW2B : 0.01s CPU 0.01s WALL ( 178 calls)
HamW2B : 0.94s CPU 0.95s WALL ( 16333 calls)
ephW2Bp : 0.60s CPU 0.78s WALL ( 178 calls)
ephW2B : 1.72s CPU 1.74s WALL ( 8010 calls)
vmewan2bloch : 1.91s CPU 1.93s WALL ( 16020 calls)
vmewan2bloch : 1.91s CPU 1.93s WALL ( 16020 calls)
HamW2B : 0.69s CPU 0.71s WALL ( 16333 calls)
ephW2Bp : 0.48s CPU 0.81s WALL ( 178 calls)
ephW2B : 1.30s CPU 1.32s WALL ( 8010 calls)
vmewan2bloch : 1.49s CPU 1.51s WALL ( 16020 calls)
vmewan2bloch : 1.49s CPU 1.51s WALL ( 16020 calls)
Total program execution
EPW : 20.96s CPU 22.00s WALL
EPW : 16.27s CPU 18.08s WALL
Please consider citing:

571
test-suite/epw_mob_polar/benchmark.out.git.inp=epw2.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 22Apr2020 at 17:57:49
Program EPW v.5.2.0 starts on 9Jul2020 at 18:57: 8
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -43,6 +43,10 @@
K-points division: npool = 4
Fft bands division: nmany = 1
WARNING: The specified dis_win_min is ignored.
You should instead use bands_skipped = 'exclude_bands = ...'
to control the lower bound of band manifold.
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
Restart is done without reading PWSCF save file.
@ -102,8 +106,6 @@
-------------------------------------------------------------------
Using kmap and kgmap from disk
Do not need to read .epb files; read .fmt files
@ -123,8 +125,8 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 143Mb
VmPeak = 2715Mb
Memory usage: VmHWM = 57Mb
VmPeak = 388Mb
===================================================================
Using uniform q-mesh: 12 12 12
@ -164,7 +166,7 @@
Mobility VB Fermi level = 11.517584 eV
Temperature 300.000 K
Mobility VB Fermi level = 11.804352 eV
Mobility VB Fermi level = 11.804351 eV
===================================================================
Scattering rate for IBTE
@ -181,21 +183,21 @@
Progression iq (fine) = 50/ 162
Adaptative smearing = Min: 1.414214 meV
Max: 293.598244 meV
Max: 293.598496 meV
Progression iq (fine) = 100/ 162
Adaptative smearing = Min: 28.908190 meV
Max: 319.312128 meV
Adaptative smearing = Min: 28.908163 meV
Max: 319.312176 meV
Progression iq (fine) = 150/ 162
Adaptative smearing = Min: 48.994232 meV
Max: 149.060877 meV
100.000 11.5176 0.999996E+13
300.000 11.8044 0.100000E+14
Adaptative smearing = Min: 48.994290 meV
Max: 149.060500 meV
100.000 11.5176 0.100000E+14
300.000 11.8044 0.999993E+13
epmatkqread automatically changed to .TRUE. as all scattering have been computed.
===================================================================
Memory usage: VmHWM = 166Mb
VmPeak = 2835Mb
Memory usage: VmHWM = 68Mb
VmPeak = 496Mb
===================================================================
Number of elements per core 865
@ -210,12 +212,12 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.38774E-25 0.767907E-02 0.000000E+00 0.349024E-18
0.000000E+00 0.767907E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.573485E+04
300.000 11.8044 0.10000E+14 -0.12408E-22 0.585676E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.585676E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.184226E+03
100.000 11.5176 0.10000E+14 0.12622E-28 0.764446E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.764446E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.558197E+04
300.000 11.8044 0.99999E+13 0.13235E-22 0.574202E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.574202E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.186266E+03
=============================================================================================
Start solving iterative Boltzmann Transport Equation
@ -228,14 +230,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 -0.10097E-27 0.875304E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.875304E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.268311E+04
300.000 11.8044 0.10000E+14 0.12408E-22 0.715902E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.715902E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.178821E+03
100.000 11.5176 0.10000E+14 0.12824E-25 0.875725E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.875725E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.268662E+04
300.000 11.8044 0.99999E+13 -0.14062E-22 0.706399E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.706399E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.180586E+03
0.268311E+04 Max error
0.268662E+04 Max error
Iteration number: 2
=============================================================================================
@ -243,14 +245,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 -0.12925E-25 0.892647E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.892647E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.430770E+04
300.000 11.8044 0.10000E+14 0.14889E-22 0.747505E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.747505E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.184681E+03
100.000 11.5176 0.10000E+14 0.13026E-25 0.894369E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.894369E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.418619E+04
300.000 11.8044 0.99999E+13 0.11581E-22 0.739281E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.739281E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.186508E+03
0.162460E+04 Max error
0.149957E+04 Max error
Iteration number: 3
=============================================================================================
@ -258,14 +260,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12925E-25 0.895485E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.895485E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.344227E+04
300.000 11.8044 0.10000E+14 -0.13235E-22 0.755191E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.755191E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.184945E+03
100.000 11.5176 0.10000E+14 0.12824E-25 0.897533E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.897533E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.340756E+04
300.000 11.8044 0.99999E+13 -0.13235E-22 0.747494E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.747494E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.186768E+03
0.865430E+03 Max error
0.778624E+03 Max error
Iteration number: 4
=============================================================================================
@ -273,14 +275,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12824E-25 0.895946E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.895946E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.390300E+04
300.000 11.8044 0.10000E+14 0.13235E-22 0.757072E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757072E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185675E+03
100.000 11.5176 0.10000E+14 0.10097E-27 0.898067E-02 0.000000E+00 -0.775603E-19
0.000000E+00 0.898067E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.381085E+04
300.000 11.8044 0.99999E+13 0.00000E+00 0.749556E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.749556E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187520E+03
0.460730E+03 Max error
0.403289E+03 Max error
Iteration number: 5
=============================================================================================
@ -288,14 +290,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.10097E-27 0.896022E-02 0.000000E+00 -0.155122E-18
0.000000E+00 0.896022E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.365757E+04
300.000 11.8044 0.10000E+14 0.11581E-22 0.757532E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757532E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185729E+03
100.000 11.5176 0.10000E+14 -0.12824E-25 0.898157E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.898157E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.360145E+04
300.000 11.8044 0.99999E+13 -0.11581E-22 0.750073E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750073E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187572E+03
0.245434E+03 Max error
0.209399E+03 Max error
Iteration number: 6
=============================================================================================
@ -303,14 +305,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 -0.12824E-25 0.896034E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896034E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.378823E+04
300.000 11.8044 0.10000E+14 -0.16544E-23 0.757645E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757645E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185834E+03
100.000 11.5176 0.10000E+14 0.10097E-27 0.898172E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.898172E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.370992E+04
300.000 11.8044 0.99999E+13 -0.11581E-22 0.750203E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750203E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187682E+03
0.130663E+03 Max error
0.108461E+03 Max error
Iteration number: 7
=============================================================================================
@ -318,14 +320,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12925E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.371863E+04
300.000 11.8044 0.10000E+14 0.00000E+00 0.757672E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757672E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185842E+03
100.000 11.5176 0.10000E+14 -0.10097E-27 0.898175E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.365360E+04
300.000 11.8044 0.99999E+13 0.13235E-22 0.750236E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750236E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187690E+03
0.696047E+02 Max error
0.563146E+02 Max error
Iteration number: 8
=============================================================================================
@ -333,14 +335,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 -0.13026E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.375568E+04
300.000 11.8044 0.10000E+14 -0.14889E-22 0.757679E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757679E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185858E+03
100.000 11.5176 0.10000E+14 0.00000E+00 0.898175E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.368277E+04
300.000 11.8044 0.99999E+13 -0.11581E-22 0.750244E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750244E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187707E+03
0.370559E+02 Max error
0.291694E+02 Max error
Iteration number: 9
=============================================================================================
@ -348,14 +350,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12824E-25 0.896036E-02 0.000000E+00 0.155122E-18
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.373594E+04
300.000 11.8044 0.10000E+14 0.13235E-22 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185859E+03
100.000 11.5176 0.10000E+14 0.13026E-25 0.898175E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.366763E+04
300.000 11.8044 0.99999E+13 0.14889E-22 0.750246E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750246E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187708E+03
0.197398E+02 Max error
0.151449E+02 Max error
Iteration number: 10
=============================================================================================
@ -363,14 +365,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 -0.13026E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374645E+04
300.000 11.8044 0.10000E+14 -0.16544E-23 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185861E+03
100.000 11.5176 0.10000E+14 0.13026E-25 0.898175E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367547E+04
300.000 11.8044 0.99999E+13 0.13235E-22 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187710E+03
0.105091E+02 Max error
0.784484E+01 Max error
Iteration number: 11
=============================================================================================
@ -378,14 +380,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 -0.10097E-27 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374086E+04
300.000 11.8044 0.10000E+14 0.00000E+00 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185861E+03
100.000 11.5176 0.10000E+14 -0.10097E-27 0.898175E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367140E+04
300.000 11.8044 0.99999E+13 -0.11581E-22 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187710E+03
0.559816E+01 Max error
0.407300E+01 Max error
Iteration number: 12
=============================================================================================
@ -393,14 +395,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12824E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374384E+04
300.000 11.8044 0.10000E+14 -0.14889E-22 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 0.12824E-25 0.898175E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367351E+04
300.000 11.8044 0.99999E+13 0.00000E+00 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.298036E+01 Max error
0.210979E+01 Max error
Iteration number: 13
=============================================================================================
@ -408,14 +410,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 -0.10097E-27 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374225E+04
300.000 11.8044 0.10000E+14 -0.13235E-22 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 0.38673E-25 0.898175E-02 0.000000E+00 0.775603E-19
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367241E+04
300.000 11.8044 0.99999E+13 0.00000E+00 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.158763E+01 Max error
0.109537E+01 Max error
Iteration number: 14
=============================================================================================
@ -423,14 +425,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 -0.12824E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374309E+04
300.000 11.8044 0.10000E+14 0.00000E+00 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 0.12925E-25 0.898175E-02 0.000000E+00 -0.775603E-19
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367298E+04
300.000 11.8044 0.99999E+13 0.00000E+00 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.845231E+00 Max error
0.567408E+00 Max error
Iteration number: 15
=============================================================================================
@ -438,14 +440,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.10097E-27 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374264E+04
300.000 11.8044 0.10000E+14 0.11581E-22 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 -0.12824E-25 0.898175E-02 0.000000E+00 0.775603E-19
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367268E+04
300.000 11.8044 0.99999E+13 0.13235E-22 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.450249E+00 Max error
0.294584E+00 Max error
Iteration number: 16
=============================================================================================
@ -453,14 +455,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.25849E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374288E+04
300.000 11.8044 0.10000E+14 -0.13235E-22 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 -0.10097E-27 0.898175E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367284E+04
300.000 11.8044 0.99999E+13 -0.14889E-22 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.239707E+00 Max error
0.152599E+00 Max error
Iteration number: 17
=============================================================================================
@ -468,14 +470,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.10097E-27 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374276E+04
300.000 11.8044 0.10000E+14 -0.13235E-22 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 0.13026E-25 0.898175E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367276E+04
300.000 11.8044 0.99999E+13 0.11581E-22 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.127690E+00 Max error
0.792239E-01 Max error
Iteration number: 18
=============================================================================================
@ -483,14 +485,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12925E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374282E+04
300.000 11.8044 0.10000E+14 -0.13235E-22 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 0.12925E-25 0.898175E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367280E+04
300.000 11.8044 0.99999E+13 -0.13235E-22 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.679809E-01 Max error
0.410399E-01 Max error
Iteration number: 19
=============================================================================================
@ -498,14 +500,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.13026E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374279E+04
300.000 11.8044 0.10000E+14 0.11581E-22 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 0.13026E-25 0.898175E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367278E+04
300.000 11.8044 0.99999E+13 0.00000E+00 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.362126E-01 Max error
0.213061E-01 Max error
Iteration number: 20
=============================================================================================
@ -513,14 +515,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12824E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374281E+04
300.000 11.8044 0.10000E+14 -0.13235E-22 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 0.12824E-25 0.898175E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367279E+04
300.000 11.8044 0.99999E+13 -0.13235E-22 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.192794E-01 Max error
0.110373E-01 Max error
Iteration number: 21
=============================================================================================
@ -528,14 +530,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12824E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374280E+04
300.000 11.8044 0.10000E+14 0.00000E+00 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 0.38875E-25 0.898175E-02 0.000000E+00 0.775603E-19
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367278E+04
300.000 11.8044 0.99999E+13 -0.13235E-22 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.102698E-01 Max error
0.572995E-02 Max error
Iteration number: 22
=============================================================================================
@ -543,14 +545,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12824E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374280E+04
300.000 11.8044 0.10000E+14 -0.16544E-23 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 0.38875E-25 0.898175E-02 0.000000E+00 0.775603E-19
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367279E+04
300.000 11.8044 0.99999E+13 -0.13235E-22 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.546762E-02 Max error
0.296836E-02 Max error
Iteration number: 23
=============================================================================================
@ -558,14 +560,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12824E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374280E+04
300.000 11.8044 0.10000E+14 0.11581E-22 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 0.38875E-25 0.898175E-02 0.000000E+00 0.775603E-19
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367278E+04
300.000 11.8044 0.99999E+13 -0.16544E-23 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.291251E-02 Max error
0.154098E-02 Max error
Iteration number: 24
=============================================================================================
@ -573,14 +575,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12824E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374280E+04
300.000 11.8044 0.10000E+14 0.00000E+00 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 0.38875E-25 0.898175E-02 0.000000E+00 0.775603E-19
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367278E+04
300.000 11.8044 0.99999E+13 -0.14889E-22 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.155061E-02 Max error
0.798311E-03 Max error
Iteration number: 25
=============================================================================================
@ -588,14 +590,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12824E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374280E+04
300.000 11.8044 0.10000E+14 -0.13235E-22 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 0.38875E-25 0.898175E-02 0.000000E+00 0.775603E-19
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367278E+04
300.000 11.8044 0.99999E+13 -0.11581E-22 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.825983E-03 Max error
0.414425E-03 Max error
Iteration number: 26
=============================================================================================
@ -603,14 +605,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12824E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374280E+04
300.000 11.8044 0.10000E+14 0.00000E+00 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 0.38875E-25 0.898175E-02 0.000000E+00 0.775603E-19
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367278E+04
300.000 11.8044 0.99999E+13 0.16544E-23 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.439754E-03 Max error
0.214698E-03 Max error
Iteration number: 27
=============================================================================================
@ -618,14 +620,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12824E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374280E+04
300.000 11.8044 0.10000E+14 -0.16544E-23 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 0.38875E-25 0.898175E-02 0.000000E+00 0.775603E-19
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367278E+04
300.000 11.8044 0.99999E+13 -0.11581E-22 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.234247E-03 Max error
0.111453E-03 Max error
Iteration number: 28
=============================================================================================
@ -633,14 +635,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12824E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374280E+04
300.000 11.8044 0.10000E+14 -0.16544E-23 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 0.38875E-25 0.898175E-02 0.000000E+00 0.775603E-19
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367278E+04
300.000 11.8044 0.99999E+13 -0.11581E-22 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.124714E-03 Max error
0.577408E-04 Max error
Iteration number: 29
=============================================================================================
@ -648,14 +650,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12824E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374280E+04
300.000 11.8044 0.10000E+14 -0.16544E-23 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 0.38875E-25 0.898175E-02 0.000000E+00 0.775603E-19
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367278E+04
300.000 11.8044 0.99999E+13 -0.11581E-22 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.664322E-04 Max error
0.299737E-04 Max error
Iteration number: 30
=============================================================================================
@ -663,14 +665,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12824E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374280E+04
300.000 11.8044 0.10000E+14 -0.16544E-23 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 0.38875E-25 0.898175E-02 0.000000E+00 0.775603E-19
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367278E+04
300.000 11.8044 0.99999E+13 -0.11581E-22 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.353688E-04 Max error
0.155288E-04 Max error
Iteration number: 31
=============================================================================================
@ -678,14 +680,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12824E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374280E+04
300.000 11.8044 0.10000E+14 -0.16544E-23 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 0.38875E-25 0.898175E-02 0.000000E+00 0.775603E-19
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367278E+04
300.000 11.8044 0.99999E+13 -0.11581E-22 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.188401E-04 Max error
0.806100E-05 Max error
Iteration number: 32
=============================================================================================
@ -693,14 +695,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12824E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374280E+04
300.000 11.8044 0.10000E+14 -0.16544E-23 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 0.38875E-25 0.898175E-02 0.000000E+00 0.775603E-19
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367278E+04
300.000 11.8044 0.99999E+13 -0.11581E-22 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.100306E-04 Max error
0.417631E-05 Max error
Iteration number: 33
=============================================================================================
@ -708,14 +710,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12824E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374280E+04
300.000 11.8044 0.10000E+14 -0.16544E-23 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 0.38875E-25 0.898175E-02 0.000000E+00 0.775603E-19
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367278E+04
300.000 11.8044 0.99999E+13 -0.11581E-22 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.534301E-05 Max error
0.216788E-05 Max error
Iteration number: 34
=============================================================================================
@ -723,14 +725,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12824E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374280E+04
300.000 11.8044 0.10000E+14 -0.16544E-23 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 0.38875E-25 0.898175E-02 0.000000E+00 0.775603E-19
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367278E+04
300.000 11.8044 0.99999E+13 -0.11581E-22 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.284467E-05 Max error
0.112317E-05 Max error
Iteration number: 35
=============================================================================================
@ -738,32 +740,17 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12824E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374280E+04
300.000 11.8044 0.10000E+14 -0.16544E-23 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
100.000 11.5176 0.10000E+14 0.38875E-25 0.898175E-02 0.000000E+00 0.775603E-19
0.000000E+00 0.898175E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367278E+04
300.000 11.8044 0.99999E+13 -0.11581E-22 0.750247E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.750247E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.187711E+03
0.151527E-05 Max error
Iteration number: 36
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.10000E+14 0.12824E-25 0.896036E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.896036E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.374280E+04
300.000 11.8044 0.10000E+14 -0.16544E-23 0.757681E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.757681E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.185862E+03
0.806755E-06 Max error
0.583023E-06 Max error
Unfolding on the coarse grid
elphon_wrap : 0.00s CPU 0.01s WALL ( 1 calls)
elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
INITIALIZATION:
@ -771,21 +758,21 @@
Electron-Phonon interpolation
ephwann : 5.62s CPU 6.08s WALL ( 1 calls)
ep-interp : 1.96s CPU 2.41s WALL ( 162 calls)
ephwann : 5.18s CPU 6.22s WALL ( 1 calls)
ep-interp : 1.64s CPU 2.63s WALL ( 162 calls)
DynW2B : 0.01s CPU 0.02s WALL ( 162 calls)
HamW2B : 0.63s CPU 0.64s WALL ( 11118 calls)
ephW2Bp : 0.53s CPU 0.69s WALL ( 162 calls)
ephW2B : 0.05s CPU 0.05s WALL ( 233 calls)
print_ibte : 0.12s CPU 0.37s WALL ( 162 calls)
vmewan2bloch : 0.11s CPU 0.12s WALL ( 628 calls)
vmewan2bloch : 0.11s CPU 0.12s WALL ( 628 calls)
DynW2B : 0.02s CPU 0.03s WALL ( 162 calls)
HamW2B : 0.50s CPU 0.51s WALL ( 11118 calls)
ephW2Bp : 0.48s CPU 0.74s WALL ( 162 calls)
ephW2B : 0.03s CPU 0.03s WALL ( 174 calls)
print_ibte : 0.13s CPU 0.79s WALL ( 162 calls)
vmewan2bloch : 0.08s CPU 0.09s WALL ( 510 calls)
vmewan2bloch : 0.08s CPU 0.09s WALL ( 510 calls)
kpoint_paral : 0.00s CPU 0.00s WALL ( 1 calls)
Total program execution
EPW : 5.62s CPU 6.09s WALL
EPW : 5.18s CPU 6.22s WALL
Please consider citing:

2860
test-suite/epw_mob_polar/benchmark.out.git.inp=epw3.in.args=5
View File

File diff suppressed because it is too large Load Diff

75805
test-suite/epw_pl/benchmark.out.git.inp=epw1.in.args=3
View File

File diff suppressed because it is too large Load Diff

1464
test-suite/epw_polar/benchmark.out.git.inp=epw1.in.args=3
View File

File diff suppressed because it is too large Load Diff

1431
test-suite/epw_polar/benchmark.out.git.inp=epw2.in.args=3
View File

File diff suppressed because it is too large Load Diff

1414
test-suite/epw_polar/benchmark.out.git.inp=epw3.in.args=3
View File

File diff suppressed because it is too large Load Diff

9666
test-suite/epw_soc/benchmark.out.git.inp=epw1.in.args=3
View File

File diff suppressed because it is too large Load Diff

10392
test-suite/epw_soc/benchmark.out.git.inp=epw2.in.args=3
View File

File diff suppressed because it is too large Load Diff

8390
test-suite/epw_trev/benchmark.out.git.inp=epw1.in.args=3
View File

File diff suppressed because it is too large Load Diff

525
test-suite/epw_trev_paw/benchmark.out.git.inp=epw1.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 22Apr2020 at 18: 7: 1
Program EPW v.5.2.0 starts on 9Jul2020 at 19: 8:37
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -46,6 +46,8 @@
Reading xml data from directory:
./sic.save/
file Si.pbe-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
@ -53,8 +55,6 @@
Any further DFT definition will be discarded
Please, verify this is what you really want
file Si.pbe-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized
G-vector sticks info
--------------------
@ -161,9 +161,9 @@
l(4) = 1
Q(r) pseudized with 0 coefficients
EPW : 0.73s CPU 0.75s WALL
EPW : 0.69s CPU 0.74s WALL
EPW : 0.79s CPU 0.81s WALL
EPW : 0.74s CPU 0.80s WALL
-------------------------------------------------------------------
Wannierization on 3 x 3 x 3 electronic grid
@ -224,13 +224,13 @@
( -0.16229 -0.16229 0.16229) : 0.87713
-------------------------------------------------------------------
WANNIER : 0.36s CPU 0.42s WALL ( 1 calls)
WANNIER : 0.33s CPU 0.49s WALL ( 1 calls)
-------------------------------------------------------------------
Calculating kgmap
Progress kgmap: ########################################
kmaps : 0.01s CPU 0.04s WALL ( 1 calls)
kmaps : 0.00s CPU 0.06s WALL ( 1 calls)
Symmetries of Bravais lattice: 48
Symmetries of crystal: 24
@ -328,7 +328,7 @@
q( 17 ) = ( -0.6666667 0.0000000 -0.6666667 )
q( 18 ) = ( 0.6666667 -0.6666667 0.0000000 )
q( 19 ) = ( 0.0000000 -0.6666667 0.6666667 )
q( 20 ) = ( 0.0000000 -0.6666667 -0.6666667 )
q( 20 ) = ( -0.0000000 -0.6666667 -0.6666667 )
q( 21 ) = ( -0.6666667 0.0000000 0.6666667 )
q( 22 ) = ( 0.6666667 0.6666667 0.0000000 )
q( 23 ) = ( -0.6666667 -0.6666667 0.0000000 )
@ -354,11 +354,54 @@
Velocity matrix elements calculated
Bloch2wane: 1 / 27
Bloch2wane: 2 / 27
Bloch2wane: 3 / 27
Bloch2wane: 4 / 27
Bloch2wane: 5 / 27
Bloch2wane: 6 / 27
Bloch2wane: 7 / 27
Bloch2wane: 8 / 27
Bloch2wane: 9 / 27
Bloch2wane: 10 / 27
Bloch2wane: 11 / 27
Bloch2wane: 12 / 27
Bloch2wane: 13 / 27
Bloch2wane: 14 / 27
Bloch2wane: 15 / 27
Bloch2wane: 16 / 27
Bloch2wane: 17 / 27
Bloch2wane: 18 / 27
Bloch2wane: 19 / 27
Bloch2wane: 20 / 27
Bloch2wane: 21 / 27
Bloch2wane: 22 / 27
Bloch2wane: 23 / 27
Bloch2wane: 24 / 27
Bloch2wane: 25 / 27
Bloch2wane: 26 / 27
Bloch2wane: 27 / 27
Bloch2wanp: 1 / 14
Bloch2wanp: 2 / 14
Bloch2wanp: 3 / 14
Bloch2wanp: 4 / 14
Bloch2wanp: 5 / 14
Bloch2wanp: 6 / 14
Bloch2wanp: 7 / 14
Bloch2wanp: 8 / 14
Bloch2wanp: 9 / 14
Bloch2wanp: 10 / 14
Bloch2wanp: 11 / 14
Bloch2wanp: 12 / 14
Bloch2wanp: 13 / 14
Bloch2wanp: 14 / 14
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
===================================================================
Memory usage: VmHWM = 181Mb
VmPeak = 2729Mb
Memory usage: VmHWM = 100Mb
VmPeak = 439Mb
===================================================================
Using q-mesh file: pathq.dat
@ -368,9 +411,9 @@
Size of k point mesh for interpolation: 2
Max number of k points per pool: 2
Fermi energy coarse grid = 9.552131 eV
Fermi energy coarse grid = 9.552150 eV
Fermi energy is calculated from the fine k-mesh: Ef = 9.594226 eV
Fermi energy is calculated from the fine k-mesh: Ef = 9.594244 eV
===================================================================
@ -387,60 +430,60 @@
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV]
------------------------------------------------------------------------------
2 2 1 9.5521 9.5521 0.0000 0.2673709732E+03
2 2 2 9.5521 9.5521 0.0000 0.2673709732E+03
2 2 3 9.5521 9.5521 0.0000 0.2673709732E+03
2 2 4 9.5521 9.5521 98.7484 0.1127852127E+03
2 2 5 9.5521 9.5521 98.7484 0.1127852127E+03
2 2 6 9.5521 9.5521 98.7484 0.1127852127E+03
2 3 1 9.5521 9.5521 0.0000 0.2673709732E+03
2 3 2 9.5521 9.5521 0.0000 0.2673709732E+03
2 3 3 9.5521 9.5521 0.0000 0.2673709732E+03
2 3 4 9.5521 9.5521 98.7484 0.1127852127E+03
2 3 5 9.5521 9.5521 98.7484 0.1127852127E+03
2 3 6 9.5521 9.5521 98.7484 0.1127852127E+03
2 4 1 9.5521 9.5521 0.0000 0.2673709732E+03
2 4 2 9.5521 9.5521 0.0000 0.2673709732E+03
2 4 3 9.5521 9.5521 0.0000 0.2673709732E+03
2 4 4 9.5521 9.5521 98.7484 0.1127852127E+03
2 4 5 9.5521 9.5521 98.7484 0.1127852127E+03
2 4 6 9.5521 9.5521 98.7484 0.1127852127E+03
3 2 1 9.5521 9.5521 0.0000 0.2650788760E+03
3 2 2 9.5521 9.5521 0.0000 0.2650788760E+03
3 2 3 9.5521 9.5521 0.0000 0.2650788760E+03
3 2 4 9.5521 9.5521 98.7484 0.1127851697E+03
3 2 5 9.5521 9.5521 98.7484 0.1127851697E+03
3 2 6 9.5521 9.5521 98.7484 0.1127851697E+03
3 3 1 9.5521 9.5521 0.0000 0.2650788760E+03
3 3 2 9.5521 9.5521 0.0000 0.2650788760E+03
3 3 3 9.5521 9.5521 0.0000 0.2650788760E+03
3 3 4 9.5521 9.5521 98.7484 0.1127851697E+03
3 3 5 9.5521 9.5521 98.7484 0.1127851697E+03
3 3 6 9.5521 9.5521 98.7484 0.1127851697E+03
3 4 1 9.5521 9.5521 0.0000 0.2650788760E+03
3 4 2 9.5521 9.5521 0.0000 0.2650788760E+03
3 4 3 9.5521 9.5521 0.0000 0.2650788760E+03
3 4 4 9.5521 9.5521 98.7484 0.1127851697E+03
3 4 5 9.5521 9.5521 98.7484 0.1127851697E+03
3 4 6 9.5521 9.5521 98.7484 0.1127851697E+03
4 2 1 9.5521 9.5521 0.0000 0.2663022194E+03
4 2 2 9.5521 9.5521 0.0000 0.2663022194E+03
4 2 3 9.5521 9.5521 0.0000 0.2663022194E+03
4 2 4 9.5521 9.5521 98.7484 0.1127852039E+03
4 2 5 9.5521 9.5521 98.7484 0.1127852039E+03
4 2 6 9.5521 9.5521 98.7484 0.1127852039E+03
4 3 1 9.5521 9.5521 0.0000 0.2663022194E+03
4 3 2 9.5521 9.5521 0.0000 0.2663022194E+03
4 3 3 9.5521 9.5521 0.0000 0.2663022194E+03
4 3 4 9.5521 9.5521 98.7484 0.1127852039E+03
4 3 5 9.5521 9.5521 98.7484 0.1127852039E+03
4 3 6 9.5521 9.5521 98.7484 0.1127852039E+03
4 4 1 9.5521 9.5521 0.0000 0.2663022194E+03
4 4 2 9.5521 9.5521 0.0000 0.2663022194E+03
4 4 3 9.5521 9.5521 0.0000 0.2663022194E+03
4 4 4 9.5521 9.5521 98.7484 0.1127852039E+03
4 4 5 9.5521 9.5521 98.7484 0.1127852039E+03
4 4 6 9.5521 9.5521 98.7484 0.1127852039E+03
2 2 1 9.5521 9.5521 0.0000 0.5170194435E+03
2 2 2 9.5521 9.5521 0.0000 0.5170194435E+03
2 2 3 9.5521 9.5521 0.0000 0.5170194435E+03
2 2 4 9.5521 9.5521 98.7483 0.1127856297E+03
2 2 5 9.5521 9.5521 98.7483 0.1127856297E+03
2 2 6 9.5521 9.5521 98.7483 0.1127856297E+03
2 3 1 9.5521 9.5521 0.0000 0.5170194435E+03
2 3 2 9.5521 9.5521 0.0000 0.5170194435E+03
2 3 3 9.5521 9.5521 0.0000 0.5170194435E+03
2 3 4 9.5521 9.5521 98.7483 0.1127856297E+03
2 3 5 9.5521 9.5521 98.7483 0.1127856297E+03
2 3 6 9.5521 9.5521 98.7483 0.1127856297E+03
2 4 1 9.5521 9.5521 0.0000 0.5170194435E+03
2 4 2 9.5521 9.5521 0.0000 0.5170194435E+03
2 4 3 9.5521 9.5521 0.0000 0.5170194435E+03
2 4 4 9.5521 9.5521 98.7483 0.1127856297E+03
2 4 5 9.5521 9.5521 98.7483 0.1127856297E+03
2 4 6 9.5521 9.5521 98.7483 0.1127856297E+03
3 2 1 9.5521 9.5521 0.0000 0.5825947830E+03
3 2 2 9.5521 9.5521 0.0000 0.5825947830E+03
3 2 3 9.5521 9.5521 0.0000 0.5825947830E+03
3 2 4 9.5521 9.5521 98.7483 0.1127856352E+03
3 2 5 9.5521 9.5521 98.7483 0.1127856352E+03
3 2 6 9.5521 9.5521 98.7483 0.1127856352E+03
3 3 1 9.5521 9.5521 0.0000 0.5825947830E+03
3 3 2 9.5521 9.5521 0.0000 0.5825947830E+03
3 3 3 9.5521 9.5521 0.0000 0.5825947830E+03
3 3 4 9.5521 9.5521 98.7483 0.1127856352E+03
3 3 5 9.5521 9.5521 98.7483 0.1127856352E+03
3 3 6 9.5521 9.5521 98.7483 0.1127856352E+03
3 4 1 9.5521 9.5521 0.0000 0.5825947830E+03
3 4 2 9.5521 9.5521 0.0000 0.5825947830E+03
3 4 3 9.5521 9.5521 0.0000 0.5825947830E+03
3 4 4 9.5521 9.5521 98.7483 0.1127856352E+03
3 4 5 9.5521 9.5521 98.7483 0.1127856352E+03
3 4 6 9.5521 9.5521 98.7483 0.1127856352E+03
4 2 1 9.5521 9.5521 0.0000 0.5541204496E+03
4 2 2 9.5521 9.5521 0.0000 0.5541204496E+03
4 2 3 9.5521 9.5521 0.0000 0.5541204496E+03
4 2 4 9.5521 9.5521 98.7483 0.1127856697E+03
4 2 5 9.5521 9.5521 98.7483 0.1127856697E+03
4 2 6 9.5521 9.5521 98.7483 0.1127856697E+03
4 3 1 9.5521 9.5521 0.0000 0.5541204496E+03
4 3 2 9.5521 9.5521 0.0000 0.5541204496E+03
4 3 3 9.5521 9.5521 0.0000 0.5541204496E+03
4 3 4 9.5521 9.5521 98.7483 0.1127856697E+03
4 3 5 9.5521 9.5521 98.7483 0.1127856697E+03
4 3 6 9.5521 9.5521 98.7483 0.1127856697E+03
4 4 1 9.5521 9.5521 0.0000 0.5541204496E+03
4 4 2 9.5521 9.5521 0.0000 0.5541204496E+03
4 4 3 9.5521 9.5521 0.0000 0.5541204496E+03
4 4 4 9.5521 9.5521 98.7483 0.1127856697E+03
4 4 5 9.5521 9.5521 98.7483 0.1127856697E+03
4 4 6 9.5521 9.5521 98.7483 0.1127856697E+03
------------------------------------------------------------------------------
Electron-phonon vertex |g| (meV)
@ -449,60 +492,60 @@
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV]
------------------------------------------------------------------------------
2 2 1 9.5521 3.3283 28.0081 0.3155689851E+02
2 2 2 9.5521 3.3283 28.0081 0.3155689851E+02
2 2 3 9.5521 3.3283 61.6006 0.8857860021E+02
2 2 4 9.5521 3.3283 95.1501 0.7560716527E+02
2 2 5 9.5521 3.3283 95.1501 0.7560716527E+02
2 2 6 9.5521 3.3283 108.2105 0.1238619842E+03
2 3 1 9.5521 8.6945 28.0081 0.3155689851E+02
2 3 2 9.5521 8.6945 28.0081 0.3155689851E+02
2 3 3 9.5521 8.6945 61.6006 0.8857860021E+02
2 3 4 9.5521 8.6945 95.1501 0.7560716527E+02
2 3 5 9.5521 8.6945 95.1501 0.7560716527E+02
2 3 6 9.5521 8.6945 108.2105 0.1238619842E+03
2 4 1 9.5521 8.6945 28.0081 0.3155689851E+02
2 4 2 9.5521 8.6945 28.0081 0.3155689851E+02
2 4 3 9.5521 8.6945 61.6006 0.8857860021E+02
2 4 4 9.5521 8.6945 95.1501 0.7560716527E+02
2 4 5 9.5521 8.6945 95.1501 0.7560716527E+02
2 4 6 9.5521 8.6945 108.2105 0.1238619842E+03
3 2 1 9.5521 3.3283 28.0081 0.2570539526E+02
3 2 2 9.5521 3.3283 28.0081 0.2570539526E+02
3 2 3 9.5521 3.3283 61.6006 0.1226006220E+03
3 2 4 9.5521 3.3283 95.1501 0.1223171064E+03
3 2 5 9.5521 3.3283 95.1501 0.1223171064E+03
3 2 6 9.5521 3.3283 108.2105 0.1483328211E+03
3 3 1 9.5521 8.6945 28.0081 0.2570539526E+02
3 3 2 9.5521 8.6945 28.0081 0.2570539526E+02
3 3 3 9.5521 8.6945 61.6006 0.1226006220E+03
3 3 4 9.5521 8.6945 95.1501 0.1223171064E+03
3 3 5 9.5521 8.6945 95.1501 0.1223171064E+03
3 3 6 9.5521 8.6945 108.2105 0.1483328211E+03
3 4 1 9.5521 8.6945 28.0081 0.2570539526E+02
3 4 2 9.5521 8.6945 28.0081 0.2570539526E+02
3 4 3 9.5521 8.6945 61.6006 0.1226006220E+03
3 4 4 9.5521 8.6945 95.1501 0.1223171064E+03
3 4 5 9.5521 8.6945 95.1501 0.1223171064E+03
3 4 6 9.5521 8.6945 108.2105 0.1483328211E+03
4 2 1 9.5521 3.3283 28.0081 0.2570539683E+02
4 2 2 9.5521 3.3283 28.0081 0.2570539683E+02
4 2 3 9.5521 3.3283 61.6006 0.1226007700E+03
4 2 4 9.5521 3.3283 95.1501 0.1223170924E+03
4 2 5 9.5521 3.3283 95.1501 0.1223170924E+03
4 2 6 9.5521 3.3283 108.2105 0.1483327687E+03
4 3 1 9.5521 8.6945 28.0081 0.2570539683E+02
4 3 2 9.5521 8.6945 28.0081 0.2570539683E+02
4 3 3 9.5521 8.6945 61.6006 0.1226007700E+03
4 3 4 9.5521 8.6945 95.1501 0.1223170924E+03
4 3 5 9.5521 8.6945 95.1501 0.1223170924E+03
4 3 6 9.5521 8.6945 108.2105 0.1483327687E+03
4 4 1 9.5521 8.6945 28.0081 0.2570539683E+02
4 4 2 9.5521 8.6945 28.0081 0.2570539683E+02
4 4 3 9.5521 8.6945 61.6006 0.1226007700E+03
4 4 4 9.5521 8.6945 95.1501 0.1223170924E+03
4 4 5 9.5521 8.6945 95.1501 0.1223170924E+03
4 4 6 9.5521 8.6945 108.2105 0.1483327687E+03
2 2 1 9.5521 3.3283 28.0085 0.3155678109E+02
2 2 2 9.5521 3.3283 28.0085 0.3155678109E+02
2 2 3 9.5521 3.3283 61.6008 0.8857890158E+02
2 2 4 9.5521 3.3283 95.1506 0.7560731915E+02
2 2 5 9.5521 3.3283 95.1506 0.7560731915E+02
2 2 6 9.5521 3.3283 108.2108 0.1238612864E+03
2 3 1 9.5521 8.6945 28.0085 0.3155678109E+02
2 3 2 9.5521 8.6945 28.0085 0.3155678109E+02
2 3 3 9.5521 8.6945 61.6008 0.8857890158E+02
2 3 4 9.5521 8.6945 95.1506 0.7560731915E+02
2 3 5 9.5521 8.6945 95.1506 0.7560731915E+02
2 3 6 9.5521 8.6945 108.2108 0.1238612864E+03
2 4 1 9.5521 8.6945 28.0085 0.3155678109E+02
2 4 2 9.5521 8.6945 28.0085 0.3155678109E+02
2 4 3 9.5521 8.6945 61.6008 0.8857890158E+02
2 4 4 9.5521 8.6945 95.1506 0.7560731915E+02
2 4 5 9.5521 8.6945 95.1506 0.7560731915E+02
2 4 6 9.5521 8.6945 108.2108 0.1238612864E+03
3 2 1 9.5521 3.3283 28.0085 0.2570550610E+02
3 2 2 9.5521 3.3283 28.0085 0.2570550610E+02
3 2 3 9.5521 3.3283 61.6008 0.1226017123E+03
3 2 4 9.5521 3.3283 95.1506 0.1223170717E+03
3 2 5 9.5521 3.3283 95.1506 0.1223170717E+03
3 2 6 9.5521 3.3283 108.2108 0.1483318091E+03
3 3 1 9.5521 8.6945 28.0085 0.2570550610E+02
3 3 2 9.5521 8.6945 28.0085 0.2570550610E+02
3 3 3 9.5521 8.6945 61.6008 0.1226017123E+03
3 3 4 9.5521 8.6945 95.1506 0.1223170717E+03
3 3 5 9.5521 8.6945 95.1506 0.1223170717E+03
3 3 6 9.5521 8.6945 108.2108 0.1483318091E+03
3 4 1 9.5521 8.6945 28.0085 0.2570550610E+02
3 4 2 9.5521 8.6945 28.0085 0.2570550610E+02
3 4 3 9.5521 8.6945 61.6008 0.1226017123E+03
3 4 4 9.5521 8.6945 95.1506 0.1223170717E+03
3 4 5 9.5521 8.6945 95.1506 0.1223170717E+03
3 4 6 9.5521 8.6945 108.2108 0.1483318091E+03
4 2 1 9.5521 3.3283 28.0085 0.2570542112E+02
4 2 2 9.5521 3.3283 28.0085 0.2570542112E+02
4 2 3 9.5521 3.3283 61.6008 0.1226015943E+03
4 2 4 9.5521 3.3283 95.1506 0.1223171994E+03
4 2 5 9.5521 3.3283 95.1506 0.1223171994E+03
4 2 6 9.5521 3.3283 108.2108 0.1483318367E+03
4 3 1 9.5521 8.6945 28.0085 0.2570542112E+02
4 3 2 9.5521 8.6945 28.0085 0.2570542112E+02
4 3 3 9.5521 8.6945 61.6008 0.1226015943E+03
4 3 4 9.5521 8.6945 95.1506 0.1223171994E+03
4 3 5 9.5521 8.6945 95.1506 0.1223171994E+03
4 3 6 9.5521 8.6945 108.2108 0.1483318367E+03
4 4 1 9.5521 8.6945 28.0085 0.2570542112E+02
4 4 2 9.5521 8.6945 28.0085 0.2570542112E+02
4 4 3 9.5521 8.6945 61.6008 0.1226015943E+03
4 4 4 9.5521 8.6945 95.1506 0.1223171994E+03
4 4 5 9.5521 8.6945 95.1506 0.1223171994E+03
4 4 6 9.5521 8.6945 108.2108 0.1483318367E+03
------------------------------------------------------------------------------
Electron-phonon vertex |g| (meV)
@ -511,60 +554,60 @@
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV]
------------------------------------------------------------------------------
2 2 1 9.5521 4.4517 40.1113 0.3838852173E+02
2 2 2 9.5521 4.4517 40.1113 0.3838852173E+02
2 2 3 9.5521 4.4517 61.4229 0.2949093981E+02
2 2 4 9.5521 4.4517 94.0756 0.1194890200E+03
2 2 5 9.5521 4.4517 94.0756 0.1194890200E+03
2 2 6 9.5521 4.4517 107.7456 0.4911846946E+02
2 3 1 9.5521 6.9129 40.1113 0.3838852173E+02
2 3 2 9.5521 6.9129 40.1113 0.3838852173E+02
2 3 3 9.5521 6.9129 61.4229 0.2949093981E+02
2 3 4 9.5521 6.9129 94.0756 0.1194890200E+03
2 3 5 9.5521 6.9129 94.0756 0.1194890200E+03
2 3 6 9.5521 6.9129 107.7456 0.4911846946E+02
2 4 1 9.5521 6.9129 40.1113 0.3838852173E+02
2 4 2 9.5521 6.9129 40.1113 0.3838852173E+02
2 4 3 9.5521 6.9129 61.4229 0.2949093981E+02
2 4 4 9.5521 6.9129 94.0756 0.1194890200E+03
2 4 5 9.5521 6.9129 94.0756 0.1194890200E+03
2 4 6 9.5521 6.9129 107.7456 0.4911846946E+02
3 2 1 9.5521 4.4517 40.1113 0.1146914740E+02
3 2 2 9.5521 4.4517 40.1113 0.1146914740E+02
3 2 3 9.5521 4.4517 61.4229 0.1252599106E+03
3 2 4 9.5521 4.4517 94.0756 0.7205461222E+02
3 2 5 9.5521 4.4517 94.0756 0.7205461222E+02
3 2 6 9.5521 4.4517 107.7456 0.1675707863E+03
3 3 1 9.5521 6.9129 40.1113 0.1146914740E+02
3 3 2 9.5521 6.9129 40.1113 0.1146914740E+02
3 3 3 9.5521 6.9129 61.4229 0.1252599106E+03
3 3 4 9.5521 6.9129 94.0756 0.7205461222E+02
3 3 5 9.5521 6.9129 94.0756 0.7205461222E+02
3 3 6 9.5521 6.9129 107.7456 0.1675707863E+03
3 4 1 9.5521 6.9129 40.1113 0.1146914740E+02
3 4 2 9.5521 6.9129 40.1113 0.1146914740E+02
3 4 3 9.5521 6.9129 61.4229 0.1252599106E+03
3 4 4 9.5521 6.9129 94.0756 0.7205461222E+02
3 4 5 9.5521 6.9129 94.0756 0.7205461222E+02
3 4 6 9.5521 6.9129 107.7456 0.1675707863E+03
4 2 1 9.5521 4.4517 40.1113 0.1146921718E+02
4 2 2 9.5521 4.4517 40.1113 0.1146921718E+02
4 2 3 9.5521 4.4517 61.4229 0.1252599923E+03
4 2 4 9.5521 4.4517 94.0756 0.7205449112E+02
4 2 5 9.5521 4.4517 94.0756 0.7205449112E+02
4 2 6 9.5521 4.4517 107.7456 0.1675707504E+03
4 3 1 9.5521 6.9129 40.1113 0.1146921718E+02
4 3 2 9.5521 6.9129 40.1113 0.1146921718E+02
4 3 3 9.5521 6.9129 61.4229 0.1252599923E+03
4 3 4 9.5521 6.9129 94.0756 0.7205449112E+02
4 3 5 9.5521 6.9129 94.0756 0.7205449112E+02
4 3 6 9.5521 6.9129 107.7456 0.1675707504E+03
4 4 1 9.5521 6.9129 40.1113 0.1146921718E+02
4 4 2 9.5521 6.9129 40.1113 0.1146921718E+02
4 4 3 9.5521 6.9129 61.4229 0.1252599923E+03
4 4 4 9.5521 6.9129 94.0756 0.7205449112E+02
4 4 5 9.5521 6.9129 94.0756 0.7205449112E+02
4 4 6 9.5521 6.9129 107.7456 0.1675707504E+03
2 2 1 9.5521 4.4517 40.1115 0.3838897773E+02
2 2 2 9.5521 4.4517 40.1115 0.3838897773E+02
2 2 3 9.5521 4.4517 61.4225 0.2948941792E+02
2 2 4 9.5521 4.4517 94.0760 0.1194890899E+03
2 2 5 9.5521 4.4517 94.0760 0.1194890899E+03
2 2 6 9.5521 4.4517 107.7464 0.4911701176E+02
2 3 1 9.5521 6.9129 40.1115 0.3838897773E+02
2 3 2 9.5521 6.9129 40.1115 0.3838897773E+02
2 3 3 9.5521 6.9129 61.4225 0.2948941792E+02
2 3 4 9.5521 6.9129 94.0760 0.1194890899E+03
2 3 5 9.5521 6.9129 94.0760 0.1194890899E+03
2 3 6 9.5521 6.9129 107.7464 0.4911701176E+02
2 4 1 9.5521 6.9129 40.1115 0.3838897773E+02
2 4 2 9.5521 6.9129 40.1115 0.3838897773E+02
2 4 3 9.5521 6.9129 61.4225 0.2948941792E+02
2 4 4 9.5521 6.9129 94.0760 0.1194890899E+03
2 4 5 9.5521 6.9129 94.0760 0.1194890899E+03
2 4 6 9.5521 6.9129 107.7464 0.4911701176E+02
3 2 1 9.5521 4.4517 40.1115 0.1146921482E+02
3 2 2 9.5521 4.4517 40.1115 0.1146921482E+02
3 2 3 9.5521 4.4517 61.4225 0.1252580412E+03
3 2 4 9.5521 4.4517 94.0760 0.7205460863E+02
3 2 5 9.5521 4.4517 94.0760 0.7205460863E+02
3 2 6 9.5521 4.4517 107.7464 0.1675694599E+03
3 3 1 9.5521 6.9129 40.1115 0.1146921482E+02
3 3 2 9.5521 6.9129 40.1115 0.1146921482E+02
3 3 3 9.5521 6.9129 61.4225 0.1252580412E+03
3 3 4 9.5521 6.9129 94.0760 0.7205460863E+02
3 3 5 9.5521 6.9129 94.0760 0.7205460863E+02
3 3 6 9.5521 6.9129 107.7464 0.1675694599E+03
3 4 1 9.5521 6.9129 40.1115 0.1146921482E+02
3 4 2 9.5521 6.9129 40.1115 0.1146921482E+02
3 4 3 9.5521 6.9129 61.4225 0.1252580412E+03
3 4 4 9.5521 6.9129 94.0760 0.7205460863E+02
3 4 5 9.5521 6.9129 94.0760 0.7205460863E+02
3 4 6 9.5521 6.9129 107.7464 0.1675694599E+03
4 2 1 9.5521 4.4517 40.1115 0.1146927750E+02
4 2 2 9.5521 4.4517 40.1115 0.1146927750E+02
4 2 3 9.5521 4.4517 61.4225 0.1252581496E+03
4 2 4 9.5521 4.4517 94.0760 0.7205449911E+02
4 2 5 9.5521 4.4517 94.0760 0.7205449911E+02
4 2 6 9.5521 4.4517 107.7464 0.1675694871E+03
4 3 1 9.5521 6.9129 40.1115 0.1146927750E+02
4 3 2 9.5521 6.9129 40.1115 0.1146927750E+02
4 3 3 9.5521 6.9129 61.4225 0.1252581496E+03
4 3 4 9.5521 6.9129 94.0760 0.7205449911E+02
4 3 5 9.5521 6.9129 94.0760 0.7205449911E+02
4 3 6 9.5521 6.9129 107.7464 0.1675694871E+03
4 4 1 9.5521 6.9129 40.1115 0.1146927750E+02
4 4 2 9.5521 6.9129 40.1115 0.1146927750E+02
4 4 3 9.5521 6.9129 61.4225 0.1252581496E+03
4 4 4 9.5521 6.9129 94.0760 0.7205449911E+02
4 4 5 9.5521 6.9129 94.0760 0.7205449911E+02
4 4 6 9.5521 6.9129 107.7464 0.1675694871E+03
------------------------------------------------------------------------------
Electron-phonon vertex |g| (meV)
@ -573,100 +616,100 @@
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV]
------------------------------------------------------------------------------
2 2 1 9.5521 2.4565 40.9169 0.6102900823E+02
2 2 2 9.5521 2.4565 57.4579 0.5307636345E+02
2 2 3 9.5521 2.4565 65.7167 0.1108122183E+03
2 2 4 9.5521 2.4565 87.7733 0.6611105063E+02
2 2 5 9.5521 2.4565 91.2072 0.2266015275E+01
2 2 6 9.5521 2.4565 102.6725 0.1271724035E+03
2 3 1 9.5521 3.8751 40.9169 0.6102900823E+02
2 3 2 9.5521 3.8751 57.4579 0.5307636345E+02
2 3 3 9.5521 3.8751 65.7167 0.1108122183E+03
2 3 4 9.5521 3.8751 87.7733 0.6611105063E+02
2 3 5 9.5521 3.8751 91.2072 0.2266015275E+01
2 3 6 9.5521 3.8751 102.6725 0.1271724035E+03
2 4 1 9.5521 7.3519 40.9169 0.6102900823E+02
2 4 2 9.5521 7.3519 57.4579 0.5307636345E+02
2 4 3 9.5521 7.3519 65.7167 0.1108122183E+03
2 4 4 9.5521 7.3519 87.7733 0.6611105063E+02
2 4 5 9.5521 7.3519 91.2072 0.2266015275E+01
2 4 6 9.5521 7.3519 102.6725 0.1271724035E+03
3 2 1 9.5521 2.4565 40.9169 0.1689647102E+02
3 2 2 9.5521 2.4565 57.4579 0.4414729972E+02
3 2 3 9.5521 2.4565 65.7167 0.1091851938E+03
3 2 4 9.5521 2.4565 87.7733 0.5560764433E+02
3 2 5 9.5521 2.4565 91.2072 0.9114092223E+02
3 2 6 9.5521 2.4565 102.6725 0.3705616451E+02
3 3 1 9.5521 3.8751 40.9169 0.1689647102E+02
3 3 2 9.5521 3.8751 57.4579 0.4414729972E+02
3 3 3 9.5521 3.8751 65.7167 0.1091851938E+03
3 3 4 9.5521 3.8751 87.7733 0.5560764433E+02
3 3 5 9.5521 3.8751 91.2072 0.9114092223E+02
3 3 6 9.5521 3.8751 102.6725 0.3705616451E+02
3 4 1 9.5521 7.3519 40.9169 0.1689647102E+02
3 4 2 9.5521 7.3519 57.4579 0.4414729972E+02
3 4 3 9.5521 7.3519 65.7167 0.1091851938E+03
3 4 4 9.5521 7.3519 87.7733 0.5560764433E+02
3 4 5 9.5521 7.3519 91.2072 0.9114092223E+02
3 4 6 9.5521 7.3519 102.6725 0.3705616451E+02
4 2 1 9.5521 2.4565 40.9169 0.5100449028E+02
4 2 2 9.5521 2.4565 57.4579 0.3006294918E+02
4 2 3 9.5521 2.4565 65.7167 0.1422356632E+03
4 2 4 9.5521 2.4565 87.7733 0.1104024905E+02
4 2 5 9.5521 2.4565 91.2072 0.1060030564E+03
4 2 6 9.5521 2.4565 102.6725 0.1332319709E+03
4 3 1 9.5521 3.8751 40.9169 0.5100449028E+02
4 3 2 9.5521 3.8751 57.4579 0.3006294918E+02
4 3 3 9.5521 3.8751 65.7167 0.1422356632E+03
4 3 4 9.5521 3.8751 87.7733 0.1104024905E+02
4 3 5 9.5521 3.8751 91.2072 0.1060030564E+03
4 3 6 9.5521 3.8751 102.6725 0.1332319709E+03
4 4 1 9.5521 7.3519 40.9169 0.5100449028E+02
4 4 2 9.5521 7.3519 57.4579 0.3006294918E+02
4 4 3 9.5521 7.3519 65.7167 0.1422356632E+03
4 4 4 9.5521 7.3519 87.7733 0.1104024905E+02
4 4 5 9.5521 7.3519 91.2072 0.1060030564E+03
4 4 6 9.5521 7.3519 102.6725 0.1332319709E+03
2 2 1 9.5521 2.4565 40.9171 0.6102884976E+02
2 2 2 9.5521 2.4565 57.4581 0.5308550435E+02
2 2 3 9.5521 2.4565 65.7171 0.1108083916E+03
2 2 4 9.5521 2.4565 87.7733 0.6611046962E+02
2 2 5 9.5521 2.4565 91.2076 0.2265928289E+01
2 2 6 9.5521 2.4565 102.6732 0.1271725632E+03
2 3 1 9.5521 3.8751 40.9171 0.6102884976E+02
2 3 2 9.5521 3.8751 57.4581 0.5308550435E+02
2 3 3 9.5521 3.8751 65.7171 0.1108083916E+03
2 3 4 9.5521 3.8751 87.7733 0.6611046962E+02
2 3 5 9.5521 3.8751 91.2076 0.2265928289E+01
2 3 6 9.5521 3.8751 102.6732 0.1271725632E+03
2 4 1 9.5521 7.3519 40.9171 0.6102884976E+02
2 4 2 9.5521 7.3519 57.4581 0.5308550435E+02
2 4 3 9.5521 7.3519 65.7171 0.1108083916E+03
2 4 4 9.5521 7.3519 87.7733 0.6611046962E+02
2 4 5 9.5521 7.3519 91.2076 0.2265928289E+01
2 4 6 9.5521 7.3519 102.6732 0.1271725632E+03
3 2 1 9.5521 2.4565 40.9171 0.1689688387E+02
3 2 2 9.5521 2.4565 57.4581 0.4415896278E+02
3 2 3 9.5521 2.4565 65.7171 0.1091801250E+03
3 2 4 9.5521 2.4565 87.7733 0.5560791223E+02
3 2 5 9.5521 2.4565 91.2076 0.9114095147E+02
3 2 6 9.5521 2.4565 102.6732 0.3705618832E+02
3 3 1 9.5521 3.8751 40.9171 0.1689688387E+02
3 3 2 9.5521 3.8751 57.4581 0.4415896278E+02
3 3 3 9.5521 3.8751 65.7171 0.1091801250E+03
3 3 4 9.5521 3.8751 87.7733 0.5560791223E+02
3 3 5 9.5521 3.8751 91.2076 0.9114095147E+02
3 3 6 9.5521 3.8751 102.6732 0.3705618832E+02
3 4 1 9.5521 7.3519 40.9171 0.1689688387E+02
3 4 2 9.5521 7.3519 57.4581 0.4415896278E+02
3 4 3 9.5521 7.3519 65.7171 0.1091801250E+03
3 4 4 9.5521 7.3519 87.7733 0.5560791223E+02
3 4 5 9.5521 7.3519 91.2076 0.9114095147E+02
3 4 6 9.5521 7.3519 102.6732 0.3705618832E+02
4 2 1 9.5521 2.4565 40.9171 0.5100429355E+02
4 2 2 9.5521 2.4565 57.4581 0.3004126051E+02
4 2 3 9.5521 2.4565 65.7171 0.1422373838E+03
4 2 4 9.5521 2.4565 87.7733 0.1104151530E+02
4 2 5 9.5521 2.4565 91.2076 0.1060031435E+03
4 2 6 9.5521 2.4565 102.6732 0.1332309892E+03
4 3 1 9.5521 3.8751 40.9171 0.5100429355E+02
4 3 2 9.5521 3.8751 57.4581 0.3004126051E+02
4 3 3 9.5521 3.8751 65.7171 0.1422373838E+03
4 3 4 9.5521 3.8751 87.7733 0.1104151530E+02
4 3 5 9.5521 3.8751 91.2076 0.1060031435E+03
4 3 6 9.5521 3.8751 102.6732 0.1332309892E+03
4 4 1 9.5521 7.3519 40.9171 0.5100429355E+02
4 4 2 9.5521 7.3519 57.4581 0.3004126051E+02
4 4 3 9.5521 7.3519 65.7171 0.1422373838E+03
4 4 4 9.5521 7.3519 87.7733 0.1104151530E+02
4 4 5 9.5521 7.3519 91.2076 0.1060031435E+03
4 4 6 9.5521 7.3519 102.6732 0.1332309892E+03
------------------------------------------------------------------------------
===================================================================
Memory usage: VmHWM = 183Mb
VmPeak = 2753Mb
Memory usage: VmHWM = 102Mb
VmPeak = 439Mb
===================================================================
Unfolding on the coarse grid
dvanqq2 : 0.08s CPU 0.08s WALL ( 27 calls)
elphon_wrap : 4.54s CPU 5.18s WALL ( 1 calls)
dvanqq2 : 0.08s CPU 0.09s WALL ( 27 calls)
elphon_wrap : 4.90s CPU 6.96s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 1.01s CPU 1.01s WALL ( 28 calls)
set_drhoc : 0.96s CPU 0.96s WALL ( 28 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.19s CPU 0.19s WALL ( 2 calls)
newdq2 : 0.16s CPU 0.18s WALL ( 142 calls)
dvanqq2 : 0.08s CPU 0.08s WALL ( 27 calls)
init_us_1 : 0.18s CPU 0.18s WALL ( 2 calls)
newdq2 : 0.20s CPU 0.21s WALL ( 142 calls)
dvanqq2 : 0.08s CPU 0.09s WALL ( 27 calls)
Electron-Phonon interpolation
ephwann : 0.69s CPU 0.92s WALL ( 1 calls)
ep-interp : 0.01s CPU 0.01s WALL ( 4 calls)
ephwann : 0.63s CPU 0.79s WALL ( 1 calls)
ep-interp : 0.01s CPU 0.02s WALL ( 4 calls)
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
Ham: step 2 : 0.00s CPU 0.00s WALL ( 1 calls)
ep: step 1 : 0.00s CPU 0.00s WALL ( 162 calls)
ep: step 2 : 0.04s CPU 0.16s WALL ( 162 calls)
ep: step 2 : 0.06s CPU 0.20s WALL ( 1 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 4 calls)
HamW2B : 0.00s CPU 0.00s WALL ( 15 calls)
ephW2Bp : 0.00s CPU 0.00s WALL ( 4 calls)
ephW2Bp : 0.01s CPU 0.02s WALL ( 4 calls)
ephW2B : 0.00s CPU 0.00s WALL ( 4 calls)
vmewan2bloch : 0.00s CPU 0.00s WALL ( 8 calls)
vmewan2bloch : 0.00s CPU 0.00s WALL ( 8 calls)
Total program execution
EPW : 6.38s CPU 7.34s WALL
EPW : 6.60s CPU 9.03s WALL
Please consider citing:

519
test-suite/epw_trev_uspp/benchmark.out.git.inp=epw1.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 22Apr2020 at 18: 7:35
Program EPW v.5.2.0 starts on 9Jul2020 at 19: 9:20
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -46,6 +46,7 @@
Reading xml data from directory:
./sic.save/
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
@ -53,7 +54,6 @@
Any further DFT definition will be discarded
Please, verify this is what you really want
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
G-vector sticks info
--------------------
@ -158,9 +158,9 @@
l(4) = 1
Q(r) pseudized with 0 coefficients
EPW : 0.49s CPU 0.50s WALL
EPW : 0.46s CPU 0.52s WALL
EPW : 0.53s CPU 0.54s WALL
EPW : 0.49s CPU 0.55s WALL
-------------------------------------------------------------------
Wannierization on 3 x 3 x 3 electronic grid
@ -221,13 +221,13 @@
( -0.16207 -0.16207 0.16207) : 0.87436
-------------------------------------------------------------------
WANNIER : 0.38s CPU 0.43s WALL ( 1 calls)
WANNIER : 0.33s CPU 0.50s WALL ( 1 calls)
-------------------------------------------------------------------
Calculating kgmap
Progress kgmap: ########################################
kmaps : 0.00s CPU 0.04s WALL ( 1 calls)
kmaps : 0.01s CPU 0.06s WALL ( 1 calls)
Symmetries of Bravais lattice: 48
Symmetries of crystal: 24
@ -325,7 +325,7 @@
q( 17 ) = ( -0.6666667 0.0000000 -0.6666667 )
q( 18 ) = ( 0.6666667 -0.6666667 0.0000000 )
q( 19 ) = ( 0.0000000 -0.6666667 0.6666667 )
q( 20 ) = ( 0.0000000 -0.6666667 -0.6666667 )
q( 20 ) = ( -0.0000000 -0.6666667 -0.6666667 )
q( 21 ) = ( -0.6666667 0.0000000 0.6666667 )
q( 22 ) = ( 0.6666667 0.6666667 0.0000000 )
q( 23 ) = ( -0.6666667 -0.6666667 0.0000000 )
@ -351,11 +351,54 @@
Velocity matrix elements calculated
Bloch2wane: 1 / 27
Bloch2wane: 2 / 27
Bloch2wane: 3 / 27
Bloch2wane: 4 / 27
Bloch2wane: 5 / 27
Bloch2wane: 6 / 27
Bloch2wane: 7 / 27
Bloch2wane: 8 / 27
Bloch2wane: 9 / 27
Bloch2wane: 10 / 27
Bloch2wane: 11 / 27
Bloch2wane: 12 / 27
Bloch2wane: 13 / 27
Bloch2wane: 14 / 27
Bloch2wane: 15 / 27
Bloch2wane: 16 / 27
Bloch2wane: 17 / 27
Bloch2wane: 18 / 27
Bloch2wane: 19 / 27
Bloch2wane: 20 / 27
Bloch2wane: 21 / 27
Bloch2wane: 22 / 27
Bloch2wane: 23 / 27
Bloch2wane: 24 / 27
Bloch2wane: 25 / 27
Bloch2wane: 26 / 27
Bloch2wane: 27 / 27
Bloch2wanp: 1 / 14
Bloch2wanp: 2 / 14
Bloch2wanp: 3 / 14
Bloch2wanp: 4 / 14
Bloch2wanp: 5 / 14
Bloch2wanp: 6 / 14
Bloch2wanp: 7 / 14
Bloch2wanp: 8 / 14
Bloch2wanp: 9 / 14
Bloch2wanp: 10 / 14
Bloch2wanp: 11 / 14
Bloch2wanp: 12 / 14
Bloch2wanp: 13 / 14
Bloch2wanp: 14 / 14
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
===================================================================
Memory usage: VmHWM = 177Mb
VmPeak = 2727Mb
Memory usage: VmHWM = 97Mb
VmPeak = 436Mb
===================================================================
Using q-mesh file: pathq.dat
@ -365,9 +408,9 @@
Size of k point mesh for interpolation: 2
Max number of k points per pool: 2
Fermi energy coarse grid = 9.515979 eV
Fermi energy coarse grid = 9.515975 eV
Fermi energy is calculated from the fine k-mesh: Ef = 9.558074 eV
Fermi energy is calculated from the fine k-mesh: Ef = 9.558069 eV
===================================================================
@ -384,60 +427,60 @@
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV]
------------------------------------------------------------------------------
2 2 1 9.5160 9.5160 0.0000 0.6848818256E+02
2 2 2 9.5160 9.5160 0.0000 0.6848818256E+02
2 2 3 9.5160 9.5160 0.0000 0.6848818256E+02
2 2 4 9.5160 9.5160 97.7201 0.1133830296E+03
2 2 5 9.5160 9.5160 97.7201 0.1133830296E+03
2 2 6 9.5160 9.5160 97.7201 0.1133830296E+03
2 3 1 9.5160 9.5160 0.0000 0.6848818256E+02
2 3 2 9.5160 9.5160 0.0000 0.6848818256E+02
2 3 3 9.5160 9.5160 0.0000 0.6848818256E+02
2 3 4 9.5160 9.5160 97.7201 0.1133830296E+03
2 3 5 9.5160 9.5160 97.7201 0.1133830296E+03
2 3 6 9.5160 9.5160 97.7201 0.1133830296E+03
2 4 1 9.5160 9.5160 0.0000 0.6848818256E+02
2 4 2 9.5160 9.5160 0.0000 0.6848818256E+02
2 4 3 9.5160 9.5160 0.0000 0.6848818256E+02
2 4 4 9.5160 9.5160 97.7201 0.1133830296E+03
2 4 5 9.5160 9.5160 97.7201 0.1133830296E+03
2 4 6 9.5160 9.5160 97.7201 0.1133830296E+03
3 2 1 9.5160 9.5160 0.0000 0.6755374429E+02
3 2 2 9.5160 9.5160 0.0000 0.6755374429E+02
3 2 3 9.5160 9.5160 0.0000 0.6755374429E+02
3 2 4 9.5160 9.5160 97.7201 0.1133830234E+03
3 2 5 9.5160 9.5160 97.7201 0.1133830234E+03
3 2 6 9.5160 9.5160 97.7201 0.1133830234E+03
3 3 1 9.5160 9.5160 0.0000 0.6755374429E+02
3 3 2 9.5160 9.5160 0.0000 0.6755374429E+02
3 3 3 9.5160 9.5160 0.0000 0.6755374429E+02
3 3 4 9.5160 9.5160 97.7201 0.1133830234E+03
3 3 5 9.5160 9.5160 97.7201 0.1133830234E+03
3 3 6 9.5160 9.5160 97.7201 0.1133830234E+03
3 4 1 9.5160 9.5160 0.0000 0.6755374429E+02
3 4 2 9.5160 9.5160 0.0000 0.6755374429E+02
3 4 3 9.5160 9.5160 0.0000 0.6755374429E+02
3 4 4 9.5160 9.5160 97.7201 0.1133830234E+03
3 4 5 9.5160 9.5160 97.7201 0.1133830234E+03
3 4 6 9.5160 9.5160 97.7201 0.1133830234E+03
4 2 1 9.5160 9.5160 0.0000 0.6806907624E+02
4 2 2 9.5160 9.5160 0.0000 0.6806907624E+02
4 2 3 9.5160 9.5160 0.0000 0.6806907624E+02
4 2 4 9.5160 9.5160 97.7201 0.1133830257E+03
4 2 5 9.5160 9.5160 97.7201 0.1133830257E+03
4 2 6 9.5160 9.5160 97.7201 0.1133830257E+03
4 3 1 9.5160 9.5160 0.0000 0.6806907624E+02
4 3 2 9.5160 9.5160 0.0000 0.6806907624E+02
4 3 3 9.5160 9.5160 0.0000 0.6806907624E+02
4 3 4 9.5160 9.5160 97.7201 0.1133830257E+03
4 3 5 9.5160 9.5160 97.7201 0.1133830257E+03
4 3 6 9.5160 9.5160 97.7201 0.1133830257E+03
4 4 1 9.5160 9.5160 0.0000 0.6806907624E+02
4 4 2 9.5160 9.5160 0.0000 0.6806907624E+02
4 4 3 9.5160 9.5160 0.0000 0.6806907624E+02
4 4 4 9.5160 9.5160 97.7201 0.1133830257E+03
4 4 5 9.5160 9.5160 97.7201 0.1133830257E+03
4 4 6 9.5160 9.5160 97.7201 0.1133830257E+03
2 2 1 9.5160 9.5160 0.0000 0.1047058908E+03
2 2 2 9.5160 9.5160 0.0000 0.1047058908E+03
2 2 3 9.5160 9.5160 0.0000 0.1047058908E+03
2 2 4 9.5160 9.5160 97.7202 0.1133831039E+03
2 2 5 9.5160 9.5160 97.7202 0.1133831039E+03
2 2 6 9.5160 9.5160 97.7202 0.1133831039E+03
2 3 1 9.5160 9.5160 0.0000 0.1047058908E+03
2 3 2 9.5160 9.5160 0.0000 0.1047058908E+03
2 3 3 9.5160 9.5160 0.0000 0.1047058908E+03
2 3 4 9.5160 9.5160 97.7202 0.1133831039E+03
2 3 5 9.5160 9.5160 97.7202 0.1133831039E+03
2 3 6 9.5160 9.5160 97.7202 0.1133831039E+03
2 4 1 9.5160 9.5160 0.0000 0.1047058908E+03
2 4 2 9.5160 9.5160 0.0000 0.1047058908E+03
2 4 3 9.5160 9.5160 0.0000 0.1047058908E+03
2 4 4 9.5160 9.5160 97.7202 0.1133831039E+03
2 4 5 9.5160 9.5160 97.7202 0.1133831039E+03
2 4 6 9.5160 9.5160 97.7202 0.1133831039E+03
3 2 1 9.5160 9.5160 0.0000 0.1098476344E+03
3 2 2 9.5160 9.5160 0.0000 0.1098476344E+03
3 2 3 9.5160 9.5160 0.0000 0.1098476344E+03
3 2 4 9.5160 9.5160 97.7202 0.1133830666E+03
3 2 5 9.5160 9.5160 97.7202 0.1133830666E+03
3 2 6 9.5160 9.5160 97.7202 0.1133830666E+03
3 3 1 9.5160 9.5160 0.0000 0.1098476344E+03
3 3 2 9.5160 9.5160 0.0000 0.1098476344E+03
3 3 3 9.5160 9.5160 0.0000 0.1098476344E+03
3 3 4 9.5160 9.5160 97.7202 0.1133830666E+03
3 3 5 9.5160 9.5160 97.7202 0.1133830666E+03
3 3 6 9.5160 9.5160 97.7202 0.1133830666E+03
3 4 1 9.5160 9.5160 0.0000 0.1098476344E+03
3 4 2 9.5160 9.5160 0.0000 0.1098476344E+03
3 4 3 9.5160 9.5160 0.0000 0.1098476344E+03
3 4 4 9.5160 9.5160 97.7202 0.1133830666E+03
3 4 5 9.5160 9.5160 97.7202 0.1133830666E+03
3 4 6 9.5160 9.5160 97.7202 0.1133830666E+03
4 2 1 9.5160 9.5160 0.0000 0.1057189818E+03
4 2 2 9.5160 9.5160 0.0000 0.1057189818E+03
4 2 3 9.5160 9.5160 0.0000 0.1057189818E+03
4 2 4 9.5160 9.5160 97.7202 0.1133830475E+03
4 2 5 9.5160 9.5160 97.7202 0.1133830475E+03
4 2 6 9.5160 9.5160 97.7202 0.1133830475E+03
4 3 1 9.5160 9.5160 0.0000 0.1057189818E+03
4 3 2 9.5160 9.5160 0.0000 0.1057189818E+03
4 3 3 9.5160 9.5160 0.0000 0.1057189818E+03
4 3 4 9.5160 9.5160 97.7202 0.1133830475E+03
4 3 5 9.5160 9.5160 97.7202 0.1133830475E+03
4 3 6 9.5160 9.5160 97.7202 0.1133830475E+03
4 4 1 9.5160 9.5160 0.0000 0.1057189818E+03
4 4 2 9.5160 9.5160 0.0000 0.1057189818E+03
4 4 3 9.5160 9.5160 0.0000 0.1057189818E+03
4 4 4 9.5160 9.5160 97.7202 0.1133830475E+03
4 4 5 9.5160 9.5160 97.7202 0.1133830475E+03
4 4 6 9.5160 9.5160 97.7202 0.1133830475E+03
------------------------------------------------------------------------------
Electron-phonon vertex |g| (meV)
@ -446,60 +489,60 @@
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV]
------------------------------------------------------------------------------
2 2 1 9.5160 3.3222 29.0824 0.3176865885E+02
2 2 2 9.5160 3.3222 29.0824 0.3176865885E+02
2 2 3 9.5160 3.3222 62.4462 0.9144348391E+02
2 2 4 9.5160 3.3222 94.9624 0.7479218868E+02
2 2 5 9.5160 3.3222 94.9624 0.7479218868E+02
2 2 6 9.5160 3.3222 109.8471 0.1238520386E+03
2 3 1 9.5160 8.6634 29.0824 0.3176865885E+02
2 3 2 9.5160 8.6634 29.0824 0.3176865885E+02
2 3 3 9.5160 8.6634 62.4462 0.9144348391E+02
2 3 4 9.5160 8.6634 94.9624 0.7479218868E+02
2 3 5 9.5160 8.6634 94.9624 0.7479218868E+02
2 3 6 9.5160 8.6634 109.8471 0.1238520386E+03
2 4 1 9.5160 8.6634 29.0824 0.3176865885E+02
2 4 2 9.5160 8.6634 29.0824 0.3176865885E+02
2 4 3 9.5160 8.6634 62.4462 0.9144348391E+02
2 4 4 9.5160 8.6634 94.9624 0.7479218868E+02
2 4 5 9.5160 8.6634 94.9624 0.7479218868E+02
2 4 6 9.5160 8.6634 109.8471 0.1238520386E+03
3 2 1 9.5160 3.3222 29.0824 0.2591076162E+02
3 2 2 9.5160 3.3222 29.0824 0.2591076162E+02
3 2 3 9.5160 3.3222 62.4462 0.1262901945E+03
3 2 4 9.5160 3.3222 94.9624 0.1227141875E+03
3 2 5 9.5160 3.3222 94.9624 0.1227141875E+03
3 2 6 9.5160 3.3222 109.8471 0.1448061481E+03
3 3 1 9.5160 8.6634 29.0824 0.2591076162E+02
3 3 2 9.5160 8.6634 29.0824 0.2591076162E+02
3 3 3 9.5160 8.6634 62.4462 0.1262901945E+03
3 3 4 9.5160 8.6634 94.9624 0.1227141875E+03
3 3 5 9.5160 8.6634 94.9624 0.1227141875E+03
3 3 6 9.5160 8.6634 109.8471 0.1448061481E+03
3 4 1 9.5160 8.6634 29.0824 0.2591076162E+02
3 4 2 9.5160 8.6634 29.0824 0.2591076162E+02
3 4 3 9.5160 8.6634 62.4462 0.1262901945E+03
3 4 4 9.5160 8.6634 94.9624 0.1227141875E+03
3 4 5 9.5160 8.6634 94.9624 0.1227141875E+03
3 4 6 9.5160 8.6634 109.8471 0.1448061481E+03
4 2 1 9.5160 3.3222 29.0824 0.2591079565E+02
4 2 2 9.5160 3.3222 29.0824 0.2591079565E+02
4 2 3 9.5160 3.3222 62.4462 0.1262901861E+03
4 2 4 9.5160 3.3222 94.9624 0.1227141285E+03
4 2 5 9.5160 3.3222 94.9624 0.1227141285E+03
4 2 6 9.5160 3.3222 109.8471 0.1448061580E+03
4 3 1 9.5160 8.6634 29.0824 0.2591079565E+02
4 3 2 9.5160 8.6634 29.0824 0.2591079565E+02
4 3 3 9.5160 8.6634 62.4462 0.1262901861E+03
4 3 4 9.5160 8.6634 94.9624 0.1227141285E+03
4 3 5 9.5160 8.6634 94.9624 0.1227141285E+03
4 3 6 9.5160 8.6634 109.8471 0.1448061580E+03
4 4 1 9.5160 8.6634 29.0824 0.2591079565E+02
4 4 2 9.5160 8.6634 29.0824 0.2591079565E+02
4 4 3 9.5160 8.6634 62.4462 0.1262901861E+03
4 4 4 9.5160 8.6634 94.9624 0.1227141285E+03
4 4 5 9.5160 8.6634 94.9624 0.1227141285E+03
4 4 6 9.5160 8.6634 109.8471 0.1448061580E+03
2 2 1 9.5160 3.3222 29.0827 0.3176856019E+02
2 2 2 9.5160 3.3222 29.0827 0.3176856019E+02
2 2 3 9.5160 3.3222 62.4467 0.9144837354E+02
2 2 4 9.5160 3.3222 94.9624 0.7479213148E+02
2 2 5 9.5160 3.3222 94.9624 0.7479213148E+02
2 2 6 9.5160 3.3222 109.8459 0.1238511362E+03
2 3 1 9.5160 8.6634 29.0827 0.3176856019E+02
2 3 2 9.5160 8.6634 29.0827 0.3176856019E+02
2 3 3 9.5160 8.6634 62.4467 0.9144837354E+02
2 3 4 9.5160 8.6634 94.9624 0.7479213148E+02
2 3 5 9.5160 8.6634 94.9624 0.7479213148E+02
2 3 6 9.5160 8.6634 109.8459 0.1238511362E+03
2 4 1 9.5160 8.6634 29.0827 0.3176856019E+02
2 4 2 9.5160 8.6634 29.0827 0.3176856019E+02
2 4 3 9.5160 8.6634 62.4467 0.9144837354E+02
2 4 4 9.5160 8.6634 94.9624 0.7479213148E+02
2 4 5 9.5160 8.6634 94.9624 0.7479213148E+02
2 4 6 9.5160 8.6634 109.8459 0.1238511362E+03
3 2 1 9.5160 3.3222 29.0827 0.2591067598E+02
3 2 2 9.5160 3.3222 29.0827 0.2591067598E+02
3 2 3 9.5160 3.3222 62.4467 0.1262929599E+03
3 2 4 9.5160 3.3222 94.9624 0.1227141642E+03
3 2 5 9.5160 3.3222 94.9624 0.1227141642E+03
3 2 6 9.5160 3.3222 109.8459 0.1448077542E+03
3 3 1 9.5160 8.6634 29.0827 0.2591067598E+02
3 3 2 9.5160 8.6634 29.0827 0.2591067598E+02
3 3 3 9.5160 8.6634 62.4467 0.1262929599E+03
3 3 4 9.5160 8.6634 94.9624 0.1227141642E+03
3 3 5 9.5160 8.6634 94.9624 0.1227141642E+03
3 3 6 9.5160 8.6634 109.8459 0.1448077542E+03
3 4 1 9.5160 8.6634 29.0827 0.2591067598E+02
3 4 2 9.5160 8.6634 29.0827 0.2591067598E+02
3 4 3 9.5160 8.6634 62.4467 0.1262929599E+03
3 4 4 9.5160 8.6634 94.9624 0.1227141642E+03
3 4 5 9.5160 8.6634 94.9624 0.1227141642E+03
3 4 6 9.5160 8.6634 109.8459 0.1448077542E+03
4 2 1 9.5160 3.3222 29.0827 0.2591065991E+02
4 2 2 9.5160 3.3222 29.0827 0.2591065991E+02
4 2 3 9.5160 3.3222 62.4467 0.1262929596E+03
4 2 4 9.5160 3.3222 94.9624 0.1227142030E+03
4 2 5 9.5160 3.3222 94.9624 0.1227142030E+03
4 2 6 9.5160 3.3222 109.8459 0.1448077559E+03
4 3 1 9.5160 8.6634 29.0827 0.2591065991E+02
4 3 2 9.5160 8.6634 29.0827 0.2591065991E+02
4 3 3 9.5160 8.6634 62.4467 0.1262929596E+03
4 3 4 9.5160 8.6634 94.9624 0.1227142030E+03
4 3 5 9.5160 8.6634 94.9624 0.1227142030E+03
4 3 6 9.5160 8.6634 109.8459 0.1448077559E+03
4 4 1 9.5160 8.6634 29.0827 0.2591065991E+02
4 4 2 9.5160 8.6634 29.0827 0.2591065991E+02
4 4 3 9.5160 8.6634 62.4467 0.1262929596E+03
4 4 4 9.5160 8.6634 94.9624 0.1227142030E+03
4 4 5 9.5160 8.6634 94.9624 0.1227142030E+03
4 4 6 9.5160 8.6634 109.8459 0.1448077559E+03
------------------------------------------------------------------------------
Electron-phonon vertex |g| (meV)
@ -508,60 +551,60 @@
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV]
------------------------------------------------------------------------------
2 2 1 9.5160 4.4527 40.9402 0.4168967212E+02
2 2 2 9.5160 4.4527 40.9402 0.4168967212E+02
2 2 3 9.5160 4.4527 62.8201 0.3083241658E+02
2 2 4 9.5160 4.4527 94.4490 0.1188626554E+03
2 2 5 9.5160 4.4527 94.4490 0.1188626554E+03
2 2 6 9.5160 4.4527 109.8418 0.5101614005E+02
2 3 1 9.5160 6.8890 40.9402 0.4168967212E+02
2 3 2 9.5160 6.8890 40.9402 0.4168967212E+02
2 3 3 9.5160 6.8890 62.8201 0.3083241658E+02
2 3 4 9.5160 6.8890 94.4490 0.1188626554E+03
2 3 5 9.5160 6.8890 94.4490 0.1188626554E+03
2 3 6 9.5160 6.8890 109.8418 0.5101614005E+02
2 4 1 9.5160 6.8890 40.9402 0.4168967212E+02
2 4 2 9.5160 6.8890 40.9402 0.4168967212E+02
2 4 3 9.5160 6.8890 62.8201 0.3083241658E+02
2 4 4 9.5160 6.8890 94.4490 0.1188626554E+03
2 4 5 9.5160 6.8890 94.4490 0.1188626554E+03
2 4 6 9.5160 6.8890 109.8418 0.5101614005E+02
3 2 1 9.5160 4.4527 40.9402 0.1139708274E+02
3 2 2 9.5160 4.4527 40.9402 0.1139708274E+02
3 2 3 9.5160 4.4527 62.8201 0.1314335759E+03
3 2 4 9.5160 4.4527 94.4490 0.7239473425E+02
3 2 5 9.5160 4.4527 94.4490 0.7239473425E+02
3 2 6 9.5160 4.4527 109.8418 0.1625879115E+03
3 3 1 9.5160 6.8890 40.9402 0.1139708274E+02
3 3 2 9.5160 6.8890 40.9402 0.1139708274E+02
3 3 3 9.5160 6.8890 62.8201 0.1314335759E+03
3 3 4 9.5160 6.8890 94.4490 0.7239473425E+02
3 3 5 9.5160 6.8890 94.4490 0.7239473425E+02
3 3 6 9.5160 6.8890 109.8418 0.1625879115E+03
3 4 1 9.5160 6.8890 40.9402 0.1139708274E+02
3 4 2 9.5160 6.8890 40.9402 0.1139708274E+02
3 4 3 9.5160 6.8890 62.8201 0.1314335759E+03
3 4 4 9.5160 6.8890 94.4490 0.7239473425E+02
3 4 5 9.5160 6.8890 94.4490 0.7239473425E+02
3 4 6 9.5160 6.8890 109.8418 0.1625879115E+03
4 2 1 9.5160 4.4527 40.9402 0.1139708481E+02
4 2 2 9.5160 4.4527 40.9402 0.1139708481E+02
4 2 3 9.5160 4.4527 62.8201 0.1314335597E+03
4 2 4 9.5160 4.4527 94.4490 0.7239472995E+02
4 2 5 9.5160 4.4527 94.4490 0.7239472995E+02
4 2 6 9.5160 4.4527 109.8418 0.1625876493E+03
4 3 1 9.5160 6.8890 40.9402 0.1139708481E+02
4 3 2 9.5160 6.8890 40.9402 0.1139708481E+02
4 3 3 9.5160 6.8890 62.8201 0.1314335597E+03
4 3 4 9.5160 6.8890 94.4490 0.7239472995E+02
4 3 5 9.5160 6.8890 94.4490 0.7239472995E+02
4 3 6 9.5160 6.8890 109.8418 0.1625876493E+03
4 4 1 9.5160 6.8890 40.9402 0.1139708481E+02
4 4 2 9.5160 6.8890 40.9402 0.1139708481E+02
4 4 3 9.5160 6.8890 62.8201 0.1314335597E+03
4 4 4 9.5160 6.8890 94.4490 0.7239472995E+02
4 4 5 9.5160 6.8890 94.4490 0.7239472995E+02
4 4 6 9.5160 6.8890 109.8418 0.1625876493E+03
2 2 1 9.5160 4.4527 40.9404 0.4168950121E+02
2 2 2 9.5160 4.4527 40.9404 0.4168950121E+02
2 2 3 9.5160 4.4527 62.8203 0.3083188599E+02
2 2 4 9.5160 4.4527 94.4490 0.1188626206E+03
2 2 5 9.5160 4.4527 94.4490 0.1188626206E+03
2 2 6 9.5160 4.4527 109.8418 0.5101640754E+02
2 3 1 9.5160 6.8890 40.9404 0.4168950121E+02
2 3 2 9.5160 6.8890 40.9404 0.4168950121E+02
2 3 3 9.5160 6.8890 62.8203 0.3083188599E+02
2 3 4 9.5160 6.8890 94.4490 0.1188626206E+03
2 3 5 9.5160 6.8890 94.4490 0.1188626206E+03
2 3 6 9.5160 6.8890 109.8418 0.5101640754E+02
2 4 1 9.5160 6.8890 40.9404 0.4168950121E+02
2 4 2 9.5160 6.8890 40.9404 0.4168950121E+02
2 4 3 9.5160 6.8890 62.8203 0.3083188599E+02
2 4 4 9.5160 6.8890 94.4490 0.1188626206E+03
2 4 5 9.5160 6.8890 94.4490 0.1188626206E+03
2 4 6 9.5160 6.8890 109.8418 0.5101640754E+02
3 2 1 9.5160 4.4527 40.9404 0.1139700933E+02
3 2 2 9.5160 4.4527 40.9404 0.1139700933E+02
3 2 3 9.5160 4.4527 62.8203 0.1314326900E+03
3 2 4 9.5160 4.4527 94.4490 0.7239479064E+02
3 2 5 9.5160 4.4527 94.4490 0.7239479064E+02
3 2 6 9.5160 4.4527 109.8418 0.1625881072E+03
3 3 1 9.5160 6.8890 40.9404 0.1139700933E+02
3 3 2 9.5160 6.8890 40.9404 0.1139700933E+02
3 3 3 9.5160 6.8890 62.8203 0.1314326900E+03
3 3 4 9.5160 6.8890 94.4490 0.7239479064E+02
3 3 5 9.5160 6.8890 94.4490 0.7239479064E+02
3 3 6 9.5160 6.8890 109.8418 0.1625881072E+03
3 4 1 9.5160 6.8890 40.9404 0.1139700933E+02
3 4 2 9.5160 6.8890 40.9404 0.1139700933E+02
3 4 3 9.5160 6.8890 62.8203 0.1314326900E+03
3 4 4 9.5160 6.8890 94.4490 0.7239479064E+02
3 4 5 9.5160 6.8890 94.4490 0.7239479064E+02
3 4 6 9.5160 6.8890 109.8418 0.1625881072E+03
4 2 1 9.5160 4.4527 40.9404 0.1139700786E+02
4 2 2 9.5160 4.4527 40.9404 0.1139700786E+02
4 2 3 9.5160 4.4527 62.8203 0.1314327440E+03
4 2 4 9.5160 4.4527 94.4490 0.7239479633E+02
4 2 5 9.5160 4.4527 94.4490 0.7239479633E+02
4 2 6 9.5160 4.4527 109.8418 0.1625880706E+03
4 3 1 9.5160 6.8890 40.9404 0.1139700786E+02
4 3 2 9.5160 6.8890 40.9404 0.1139700786E+02
4 3 3 9.5160 6.8890 62.8203 0.1314327440E+03
4 3 4 9.5160 6.8890 94.4490 0.7239479633E+02
4 3 5 9.5160 6.8890 94.4490 0.7239479633E+02
4 3 6 9.5160 6.8890 109.8418 0.1625880706E+03
4 4 1 9.5160 6.8890 40.9404 0.1139700786E+02
4 4 2 9.5160 6.8890 40.9404 0.1139700786E+02
4 4 3 9.5160 6.8890 62.8203 0.1314327440E+03
4 4 4 9.5160 6.8890 94.4490 0.7239479633E+02
4 4 5 9.5160 6.8890 94.4490 0.7239479633E+02
4 4 6 9.5160 6.8890 109.8418 0.1625880706E+03
------------------------------------------------------------------------------
Electron-phonon vertex |g| (meV)
@ -570,100 +613,100 @@
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV]
------------------------------------------------------------------------------
2 2 1 9.5160 2.4493 42.3930 0.6096243094E+02
2 2 2 9.5160 2.4493 58.0376 0.5378090196E+02
2 2 3 9.5160 2.4493 65.7513 0.1065811526E+03
2 2 4 9.5160 2.4493 92.7016 0.5488988014E+01
2 2 5 9.5160 2.4493 92.9927 0.4966821821E+02
2 2 6 9.5160 2.4493 106.3391 0.1326068719E+03
2 3 1 9.5160 3.8572 42.3930 0.6096243094E+02
2 3 2 9.5160 3.8572 58.0376 0.5378090196E+02
2 3 3 9.5160 3.8572 65.7513 0.1065811526E+03
2 3 4 9.5160 3.8572 92.7016 0.5488988014E+01
2 3 5 9.5160 3.8572 92.9927 0.4966821821E+02
2 3 6 9.5160 3.8572 106.3391 0.1326068719E+03
2 4 1 9.5160 7.3262 42.3930 0.6096243094E+02
2 4 2 9.5160 7.3262 58.0376 0.5378090196E+02
2 4 3 9.5160 7.3262 65.7513 0.1065811526E+03
2 4 4 9.5160 7.3262 92.7016 0.5488988014E+01
2 4 5 9.5160 7.3262 92.9927 0.4966821821E+02
2 4 6 9.5160 7.3262 106.3391 0.1326068719E+03
3 2 1 9.5160 2.4493 42.3930 0.2213825159E+02
3 2 2 9.5160 2.4493 58.0376 0.4806445666E+02
3 2 3 9.5160 2.4493 65.7513 0.1111600934E+03
3 2 4 9.5160 2.4493 92.7016 0.8970517443E+02
3 2 5 9.5160 2.4493 92.9927 0.5117948518E+02
3 2 6 9.5160 2.4493 106.3391 0.3496157749E+02
3 3 1 9.5160 3.8572 42.3930 0.2213825159E+02
3 3 2 9.5160 3.8572 58.0376 0.4806445666E+02
3 3 3 9.5160 3.8572 65.7513 0.1111600934E+03
3 3 4 9.5160 3.8572 92.7016 0.8970517443E+02
3 3 5 9.5160 3.8572 92.9927 0.5117948518E+02
3 3 6 9.5160 3.8572 106.3391 0.3496157749E+02
3 4 1 9.5160 7.3262 42.3930 0.2213825159E+02
3 4 2 9.5160 7.3262 58.0376 0.4806445666E+02
3 4 3 9.5160 7.3262 65.7513 0.1111600934E+03
3 4 4 9.5160 7.3262 92.7016 0.8970517443E+02
3 4 5 9.5160 7.3262 92.9927 0.5117948518E+02
3 4 6 9.5160 7.3262 106.3391 0.3496157749E+02
4 2 1 9.5160 2.4493 42.3930 0.5003354257E+02
4 2 2 9.5160 2.4493 58.0376 0.2901215342E+02
4 2 3 9.5160 2.4493 65.7513 0.1475870350E+03
4 2 4 9.5160 2.4493 92.7016 0.1062555180E+03
4 2 5 9.5160 2.4493 92.9927 0.1757342007E+02
4 2 6 9.5160 2.4493 106.3391 0.1264562760E+03
4 3 1 9.5160 3.8572 42.3930 0.5003354257E+02
4 3 2 9.5160 3.8572 58.0376 0.2901215342E+02
4 3 3 9.5160 3.8572 65.7513 0.1475870350E+03
4 3 4 9.5160 3.8572 92.7016 0.1062555180E+03
4 3 5 9.5160 3.8572 92.9927 0.1757342007E+02
4 3 6 9.5160 3.8572 106.3391 0.1264562760E+03
4 4 1 9.5160 7.3262 42.3930 0.5003354257E+02
4 4 2 9.5160 7.3262 58.0376 0.2901215342E+02
4 4 3 9.5160 7.3262 65.7513 0.1475870350E+03
4 4 4 9.5160 7.3262 92.7016 0.1062555180E+03
4 4 5 9.5160 7.3262 92.9927 0.1757342007E+02
4 4 6 9.5160 7.3262 106.3391 0.1264562760E+03
2 2 1 9.5160 2.4493 42.3932 0.6096232653E+02
2 2 2 9.5160 2.4493 58.0377 0.5378537087E+02
2 2 3 9.5160 2.4493 65.7522 0.1065774628E+03
2 2 4 9.5160 2.4493 92.7016 0.5489146539E+01
2 2 5 9.5160 2.4493 92.9894 0.4967689412E+02
2 2 6 9.5160 2.4493 106.3389 0.1326055654E+03
2 3 1 9.5160 3.8572 42.3932 0.6096232653E+02
2 3 2 9.5160 3.8572 58.0377 0.5378537087E+02
2 3 3 9.5160 3.8572 65.7522 0.1065774628E+03
2 3 4 9.5160 3.8572 92.7016 0.5489146539E+01
2 3 5 9.5160 3.8572 92.9894 0.4967689412E+02
2 3 6 9.5160 3.8572 106.3389 0.1326055654E+03
2 4 1 9.5160 7.3262 42.3932 0.6096232653E+02
2 4 2 9.5160 7.3262 58.0377 0.5378537087E+02
2 4 3 9.5160 7.3262 65.7522 0.1065774628E+03
2 4 4 9.5160 7.3262 92.7016 0.5489146539E+01
2 4 5 9.5160 7.3262 92.9894 0.4967689412E+02
2 4 6 9.5160 7.3262 106.3389 0.1326055654E+03
3 2 1 9.5160 2.4493 42.3932 0.2213818633E+02
3 2 2 9.5160 2.4493 58.0377 0.4806976862E+02
3 2 3 9.5160 2.4493 65.7522 0.1111577797E+03
3 2 4 9.5160 2.4493 92.7016 0.8970514272E+02
3 2 5 9.5160 2.4493 92.9894 0.5118147054E+02
3 2 6 9.5160 2.4493 106.3389 0.3496258954E+02
3 3 1 9.5160 3.8572 42.3932 0.2213818633E+02
3 3 2 9.5160 3.8572 58.0377 0.4806976862E+02
3 3 3 9.5160 3.8572 65.7522 0.1111577797E+03
3 3 4 9.5160 3.8572 92.7016 0.8970514272E+02
3 3 5 9.5160 3.8572 92.9894 0.5118147054E+02
3 3 6 9.5160 3.8572 106.3389 0.3496258954E+02
3 4 1 9.5160 7.3262 42.3932 0.2213818633E+02
3 4 2 9.5160 7.3262 58.0377 0.4806976862E+02
3 4 3 9.5160 7.3262 65.7522 0.1111577797E+03
3 4 4 9.5160 7.3262 92.7016 0.8970514272E+02
3 4 5 9.5160 7.3262 92.9894 0.5118147054E+02
3 4 6 9.5160 7.3262 106.3389 0.3496258954E+02
4 2 1 9.5160 2.4493 42.3932 0.5003344449E+02
4 2 2 9.5160 2.4493 58.0377 0.2900296352E+02
4 2 3 9.5160 2.4493 65.7522 0.1475867364E+03
4 2 4 9.5160 2.4493 92.7016 0.1062555415E+03
4 2 5 9.5160 2.4493 92.9894 0.1756433986E+02
4 2 6 9.5160 2.4493 106.3389 0.1264578412E+03
4 3 1 9.5160 3.8572 42.3932 0.5003344449E+02
4 3 2 9.5160 3.8572 58.0377 0.2900296352E+02
4 3 3 9.5160 3.8572 65.7522 0.1475867364E+03
4 3 4 9.5160 3.8572 92.7016 0.1062555415E+03
4 3 5 9.5160 3.8572 92.9894 0.1756433986E+02
4 3 6 9.5160 3.8572 106.3389 0.1264578412E+03
4 4 1 9.5160 7.3262 42.3932 0.5003344449E+02
4 4 2 9.5160 7.3262 58.0377 0.2900296352E+02
4 4 3 9.5160 7.3262 65.7522 0.1475867364E+03
4 4 4 9.5160 7.3262 92.7016 0.1062555415E+03
4 4 5 9.5160 7.3262 92.9894 0.1756433986E+02
4 4 6 9.5160 7.3262 106.3389 0.1264578412E+03
------------------------------------------------------------------------------
===================================================================
Memory usage: VmHWM = 179Mb
VmPeak = 2751Mb
Memory usage: VmHWM = 98Mb
VmPeak = 436Mb
===================================================================
Unfolding on the coarse grid
dvanqq2 : 0.08s CPU 0.08s WALL ( 27 calls)
elphon_wrap : 3.94s CPU 4.53s WALL ( 1 calls)
elphon_wrap : 4.27s CPU 6.37s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 0.54s CPU 0.54s WALL ( 28 calls)
set_drhoc : 0.50s CPU 0.50s WALL ( 28 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.14s CPU 0.14s WALL ( 2 calls)
newdq2 : 0.17s CPU 0.18s WALL ( 142 calls)
init_us_1 : 0.13s CPU 0.13s WALL ( 2 calls)
newdq2 : 0.20s CPU 0.21s WALL ( 142 calls)
dvanqq2 : 0.08s CPU 0.08s WALL ( 27 calls)
Electron-Phonon interpolation
ephwann : 0.68s CPU 0.92s WALL ( 1 calls)
ep-interp : 0.01s CPU 0.01s WALL ( 4 calls)
ephwann : 0.64s CPU 0.81s WALL ( 1 calls)
ep-interp : 0.01s CPU 0.02s WALL ( 4 calls)
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
Ham: step 2 : 0.00s CPU 0.00s WALL ( 1 calls)
ep: step 1 : 0.00s CPU 0.00s WALL ( 162 calls)
ep: step 2 : 0.03s CPU 0.15s WALL ( 162 calls)
ep: step 2 : 0.06s CPU 0.21s WALL ( 1 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 4 calls)
HamW2B : 0.00s CPU 0.00s WALL ( 15 calls)
ephW2Bp : 0.00s CPU 0.00s WALL ( 4 calls)
ephW2Bp : 0.01s CPU 0.02s WALL ( 4 calls)
ephW2B : 0.00s CPU 0.00s WALL ( 4 calls)
vmewan2bloch : 0.00s CPU 0.00s WALL ( 8 calls)
vmewan2bloch : 0.00s CPU 0.00s WALL ( 8 calls)
Total program execution
EPW : 5.52s CPU 6.42s WALL
EPW : 5.73s CPU 8.23s WALL
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