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Removal of some inputs

This commit is contained in:
Hyungjun Lee 2020-04-22 20:17:10 -05:00
parent ea3cd261a5
commit 5fd6c942d3
83 changed files with 54022 additions and 55327 deletions
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8
EPW/src/bcast_epw_input.f90
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@ -21,17 +21,16 @@
lnscf, ldisp, fildvscf, fildrho, epsil, alpha_mix
USE epwcom, ONLY : epexst, epbwrite, ep_coupling, &
eliashberg, elecselfen, eig_read, plselfen, &
efermi_read, dvscf_dir, delta_smear, &
efermi_read, dvscf_dir, delta_smear, ngaussw, &
delta_qsmear, degaussw, degaussq, conv_thr_raxis, &
conv_thr_racon, conv_thr_iaxis, broyden_ndim, &
broyden_beta, band_plot, a2f, lacon, &
broyden_beta, band_plot, a2f, lacon, nest_fn, &
kmaps, kerwrite, kerread, imag_read, nkc3, &
gap_edge, fsthick, filqf, filkf, nqc1, nqc2, nqc3,&
fileig, fila2f, fermi_energy, nc, nkc1, nkc2, &
etf_mem, epwwrite, epwread, eptemp, &
etf_mem, epwwrite, epwread, eptemp, nbndsub, &
eps_acustic, ephwrite, epbread, nsiter, nqstep, &
nqsmear, nqf3, nqf2, nqf1, nkf3, nkf2, nkf1, &
ngaussw, nest_fn, nbndsub, nbndskip, &
muc, mp_mesh_q, mp_mesh_k, max_memlt, lunif, &
lreal, lpolar, lpade, liso, limag, laniso, &
specfun_el, specfun_ph, lifc, asr_typ, &
@ -157,7 +156,6 @@
CALL mp_bcast(ngaussw , meta_ionode_id, world_comm)
CALL mp_bcast(nw , meta_ionode_id, world_comm)
CALL mp_bcast(nbndsub , meta_ionode_id, world_comm)
CALL mp_bcast(nbndskip , meta_ionode_id, world_comm)
CALL mp_bcast(nsmear , meta_ionode_id, world_comm)
CALL mp_bcast(rand_nq , meta_ionode_id, world_comm)
CALL mp_bcast(rand_nk , meta_ionode_id, world_comm)

2
EPW/src/elph2.f90
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@ -44,6 +44,8 @@
ibndstart, &! First band index after excluding bands in Wannierization step
ibndend, &! Last band index after excluding bands in Wannierization step
nbndep, &! Number of remaining bands after excluding bands in Wannierizatin step
nbndskip, &! Number of bands to be skipped in Wannierization step, leading to
! the exclusion from the original Hamiltonian
ngxx, &! Maximum number of G-vectors over all pools
ngxxf, &! Maximum number of G-vectors over all pools for k+q folding
ig_s, &! First G index within each core in case of G parallelization

100
EPW/src/elphon_shuffle_wrap.f90
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@ -39,8 +39,8 @@
USE pwcom, ONLY : nks, nbnd, nkstot, nelec
USE cell_base, ONLY : at, bg, alat, omega, tpiba
USE symm_base, ONLY : irt, s, nsym, ft, sname, invs, s_axis_to_cart, &
sr, nrot, set_sym_bl, find_sym, inverse_s,&
remove_sym, allfrac
sr, nrot, set_sym_bl, find_sym, inverse_s, t_rev, &
remove_sym, allfrac, time_reversal
USE phcom, ONLY : evq
USE qpoint, ONLY : igkq, xq, eigqts
USE modes, ONLY : nmodes, u, npert
@ -201,56 +201,55 @@
!
CALL start_clock('elphon_wrap')
!
! Read qpoint list from stdin
!
IF (meta_ionode) READ(5, *) nqc_irr
CALL mp_bcast(nqc_irr, meta_ionode_id, world_comm)
ALLOCATE(xqc_irr(3, nqc_irr), STAT = ierr)
IF (ierr /= 0) CALL errore('elphon_shuffle_wrap', 'Error allocating xqc_irr', 1)
ALLOCATE(xqc(3, nqc1 * nqc2 * nqc3), STAT = ierr)
IF (ierr /= 0) CALL errore('elphon_shuffle_wrap', 'Error allocating xqc', 1)
ALLOCATE(wqlist(nqc1 * nqc2 * nqc3), STAT = ierr)
IF (ierr /= 0) CALL errore('elphon_shuffle_wrap', 'Error allocating wqlist', 1)
xqc_irr(:, :) = zero
xqc(:, :) = zero
wqlist(:) = zero
xqc(:, :) = zero
!
IF (meta_ionode) THEN
DO iq_irr = 1, nqc_irr
READ(5,*) xqc_irr(:, iq_irr)
ENDDO
ENDIF
CALL mp_bcast(xqc_irr, meta_ionode_id, world_comm)
!
! fix for uspp
! this is needed to get the correct size of the interpolation table 'qrad'
! for the non-local part of the pseudopotential in PW/src/allocate_nlpot.f90
!
maxvalue = nqxq
DO iq_irr = 1, nqc_irr
qnorm_tmp = DSQRT(xqc_irr(1, iq_irr)**2 + xqc_irr(2, iq_irr)**2 + xqc_irr(3, iq_irr)**2)
nqxq_tmp = INT(((DSQRT(gcutm) + qnorm_tmp) * tpiba / dq + 4) * cell_factor)
IF (nqxq_tmp > maxvalue) maxvalue = nqxq_tmp
ENDDO
!
IF (maxvalue > nqxq) THEN
IF (.NOT. epwread) THEN
DEALLOCATE(qrad, STAT = ierr)
IF (ierr /= 0) CALL errore('elphon_shuffle_wrap', 'Error deallocating qrad', 1)
ENDIF
ALLOCATE(qrad(maxvalue, nbetam * (nbetam + 1) / 2, lmaxq, nsp), STAT = ierr)
IF (ierr /= 0) CALL errore('elphon_shuffle_wrap', 'Error allocating qrad ', 1)
!
qrad(:, :, :, :) = zero
! RM - need to call init_us_1 to re-calculate qrad
CALL init_us_1()
ENDIF
!
! do not perform the check if restart
IF (epwread .AND. .NOT. epbread) THEN
CONTINUE
ELSE
!
! Regenerate qpoint list
!
ALLOCATE(wqlist(nqc1 * nqc2 * nqc3), STAT = ierr)
IF (ierr /= 0) CALL errore('elphon_shuffle_wrap', 'Error allocating wqlist', 1)
wqlist(:) = zero
CALL kpoint_grid(nsym, time_reversal, .FALSE., s, t_rev, bg, nqc1 * nqc2 * nqc3, &
0, 0, 0, nqc1, nqc2, nqc3, nqc_irr, xqc, wqlist)
ALLOCATE(xqc_irr(3, nqc_irr), STAT = ierr)
IF (ierr /= 0) CALL errore('elphon_shuffle_wrap', 'Error allocating xqc_irr', 1)
xqc_irr(:, :) = zero
DEALLOCATE(wqlist, STAT = ierr)
IF (ierr /= 0) CALL errore('elphon_shuffle_wrap', 'Error deallocating wqlist', 1)
xqc_irr(:, :) = xqc(:, 1:nqc_irr)
xqc(:, :) = zero
!
! fix for uspp
! this is needed to get the correct size of the interpolation table 'qrad'
! for the non-local part of the pseudopotential in PW/src/allocate_nlpot.f90
!
IF (.NOT. epbread .AND. .NOT. epwread) THEN
maxvalue = nqxq
DO iq_irr = 1, nqc_irr
qnorm_tmp = DSQRT(xqc_irr(1, iq_irr)**2 + xqc_irr(2, iq_irr)**2 + xqc_irr(3, iq_irr)**2)
nqxq_tmp = INT(((DSQRT(gcutm) + qnorm_tmp) * tpiba / dq + 4) * cell_factor)
IF (nqxq_tmp > maxvalue) maxvalue = nqxq_tmp
ENDDO
!
IF (maxvalue > nqxq) THEN
DEALLOCATE(qrad, STAT = ierr)
IF (ierr /= 0) CALL errore('elphon_shuffle_wrap', 'Error deallocating qrad', 1)
ALLOCATE(qrad(maxvalue, nbetam * (nbetam + 1) / 2, lmaxq, nsp), STAT = ierr)
IF (ierr /= 0) CALL errore('elphon_shuffle_wrap', 'Error allocating qrad ', 1)
!
qrad(:, :, :, :) = zero
! RM - need to call init_us_1 to re-calculate qrad
CALL init_us_1()
ENDIF
ENDIF
!
IF (nkstot /= nkc1 * nkc2 * nkc3) CALL errore('elphon_shuffle_wrap', 'nscf run inconsistent with epw input', 1)
!
ENDIF
!
! Read in external electronic eigenvalues. e.g. GW
@ -784,7 +783,6 @@
ENDDO ! irr-q loop
!
IF (nqc /= nqc1 * nqc2 * nqc3) CALL errore('elphon_shuffle_wrap', 'nqc /= nq1*nq2*nq3', nqc)
wqlist = DBLE(1) / DBLE(nqc)
!
IF (lifc) THEN
DEALLOCATE(wscache, STAT = ierr)
@ -893,12 +891,12 @@
! free up some memory
!
NULLIFY(igkq)
DEALLOCATE(xqc_irr, STAT = ierr)
IF (ierr /= 0) CALL errore('elphon_shuffle_wrap', 'Error deallocating xqc_irr', 1)
DEALLOCATE(wqlist, STAT = ierr)
IF (ierr /= 0) CALL errore('elphon_shuffle_wrap', 'Error deallocating wqlist', 1)
IF (.NOT. (epwread .AND. .NOT. epbread)) THEN
DEALLOCATE(xqc_irr, STAT = ierr)
IF (ierr /= 0) CALL errore('elphon_shuffle_wrap', 'Error deallocating xqc_irr', 1)
ENDIF
!
IF (maxvalue > nqxq) THEN
IF ((maxvalue > nqxq) .AND. (.NOT. epbread .AND. .NOT. epwread)) THEN
DEALLOCATE(qrad, STAT = ierr)
IF (ierr /= 0) CALL errore('elphon_shuffle_wrap', 'Error deallocating qrad', 1)
ENDIF

20
EPW/src/ephblochkq.f90
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@ -24,7 +24,7 @@ CONTAINS
USE phcom, ONLY : nq1, nq2, nq3, nmodes
USE epwcom, ONLY : nbndsub, fsthick, epwread, longrange, &
epwwrite, ngaussw, degaussw, lpolar, lifc, lscreen, &
nbndskip, etf_mem, scr_typ, &
etf_mem, scr_typ, &
elecselfen, phonselfen, nest_fn, a2f, specfun_ph, &
vme, eig_read, ephwrite, nkf1, nkf2, nkf3, &
efermi_read, fermi_energy, specfun_el, band_plot, &
@ -41,7 +41,7 @@ CONTAINS
ibndmin, ibndmax, lambda_all, dmec, dmef, vmef, &
sigmai_all, sigmai_mode, gamma_all, epsi, zstar, &
efnew, ifc, sigmar_all, zi_all, nkqtotf, eps_rpa, &
g2_4, wf
g2_4, wf, nbndskip
#if defined(__NAG)
USE f90_unix_io, ONLY : FLUSH
#endif
@ -134,7 +134,7 @@ CONTAINS
USE phcom, ONLY : nq1, nq2, nq3, nmodes
USE epwcom, ONLY : nbndsub, fsthick, epwread, longrange, &
epwwrite, ngaussw, degaussw, lpolar, lifc, lscreen,&
nbndskip, etf_mem, scr_typ,&
etf_mem, scr_typ,&
elecselfen, phonselfen, nest_fn, a2f, specfun_ph, &
vme, eig_read, ephwrite, nkf1, nkf2, nkf3, &
efermi_read, fermi_energy, specfun_el, band_plot, &
@ -151,7 +151,7 @@ CONTAINS
ibndmin, ibndmax, lambda_all, dmec, dmef, vmef, &
sigmai_all, sigmai_mode, gamma_all, epsi, zstar, &
efnew, ifc, sigmar_all, zi_all, nkqtotf, eps_rpa, &
g2_4, wf
g2_4, wf, nbndskip
#if defined(__NAG)
USE f90_unix_io, ONLY : FLUSH
#endif
@ -304,7 +304,7 @@ CONTAINS
USE phcom, ONLY : nq1, nq2, nq3, nmodes
USE epwcom, ONLY : nbndsub, fsthick, epwread, longrange, &
epwwrite, ngaussw, degaussw, lpolar, lifc, lscreen, &
nbndskip, etf_mem, scr_typ, &
etf_mem, scr_typ, &
elecselfen, phonselfen, nest_fn, a2f, specfun_ph, &
vme, eig_read, ephwrite, nkf1, nkf2, nkf3, &
efermi_read, fermi_energy, specfun_el, band_plot, &
@ -321,7 +321,7 @@ CONTAINS
ibndmin, ibndmax, lambda_all, dmec, dmef, vmef, &
sigmai_all, sigmai_mode, gamma_all, epsi, zstar, &
efnew, ifc, sigmar_all, zi_all, nkqtotf, eps_rpa, &
g2_4, wf
g2_4, wf, nbndskip
#if defined(__NAG)
USE f90_unix_io, ONLY : FLUSH
#endif
@ -470,7 +470,7 @@ CONTAINS
USE phcom, ONLY : nq1, nq2, nq3, nmodes
USE epwcom, ONLY : nbndsub, fsthick, epwread, longrange, &
epwwrite, ngaussw, degaussw, lpolar, lifc, lscreen, &
nbndskip, etf_mem, scr_typ, &
etf_mem, scr_typ, &
elecselfen, phonselfen, nest_fn, a2f, specfun_ph, &
vme, eig_read, ephwrite, nkf1, nkf2, nkf3, &
efermi_read, fermi_energy, specfun_el, band_plot, &
@ -487,7 +487,7 @@ CONTAINS
ibndmin, ibndmax, lambda_all, dmec, dmef, vmef, &
sigmai_all, sigmai_mode, gamma_all, epsi, zstar, &
efnew, ifc, sigmar_all, zi_all, nkqtotf, eps_rpa, &
g2_4, wf
g2_4, wf, nbndskip
#if defined(__NAG)
USE f90_unix_io, ONLY : FLUSH
#endif
@ -637,7 +637,7 @@ CONTAINS
USE phcom, ONLY : nq1, nq2, nq3, nmodes
USE epwcom, ONLY : nbndsub, fsthick, epwread, longrange, &
epwwrite, ngaussw, degaussw, lpolar, lifc, lscreen, &
nbndskip, etf_mem, scr_typ, &
etf_mem, scr_typ, &
elecselfen, phonselfen, nest_fn, a2f, specfun_ph, &
vme, eig_read, ephwrite, nkf1, nkf2, nkf3, &
efermi_read, fermi_energy, specfun_el, band_plot, &
@ -654,7 +654,7 @@ CONTAINS
ibndmin, ibndmax, lambda_all, dmec, dmef, vmef, &
sigmai_all, sigmai_mode, gamma_all, epsi, zstar, &
efnew, ifc, sigmar_all, zi_all, nkqtotf, eps_rpa, &
g2_4, wf
g2_4, wf, nbndskip
#if defined(__NAG)
USE f90_unix_io, ONLY : FLUSH
#endif

5
EPW/src/ephwann_shuffle.f90
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@ -25,7 +25,7 @@
USE phcom, ONLY : nmodes
USE epwcom, ONLY : nbndsub, fsthick, epwread, longrange, &
epwwrite, ngaussw, degaussw, lpolar, lifc, lscreen, &
nbndskip, etf_mem, scr_typ, nw_specfun, &
etf_mem, scr_typ, nw_specfun, &
elecselfen, phonselfen, nest_fn, a2f, specfun_ph, &
vme, eig_read, ephwrite, nkf1, nkf2, nkf3, &
efermi_read, fermi_energy, specfun_el, band_plot, &
@ -59,8 +59,7 @@
inv_tau_allcb, zi_allcb, exband, gamma_v_all, &
esigmar_all, esigmai_all, lower_bnd, upper_bnd, &
a_all, a_all_ph, wscache, lambda_v_all, threshold, &
nktotf, transp_temp, xkq, dos, &
nbndep
nktotf, transp_temp, xkq, dos, nbndskip, nbndep
! Added for polaron calculations. Originally by Danny Sio, modified by Chao Lian.
USE elph2, ONLY : g2_4, ngk_all, igk_k_all
USE wan2bloch, ONLY : dmewan2bloch, hamwan2bloch, dynwan2bloch, &

5
EPW/src/ephwann_shuffle_mem.f90
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@ -29,14 +29,13 @@
USE phcom, ONLY : nmodes
USE epwcom, ONLY : nbndsub, fsthick, epwread, longrange, &
epwwrite, ngaussw, degaussw, lpolar, lifc, lscreen, &
nbndskip, scr_typ, nw_specfun, &
scr_typ, nw_specfun, specfun_pl, lindabs, use_ws, &
elecselfen, phonselfen, nest_fn, a2f, specfun_ph, &
vme, eig_read, ephwrite, nkf1, nkf2, nkf3, &
efermi_read, fermi_energy, specfun_el, band_plot, &
scattering, nstemp, int_mob, scissor, carrier, &
iterative_bte, longrange, scatread, nqf1, prtgkk, &
nqf2, nqf3, mp_mesh_k, restart, plselfen, &
specfun_pl, lindabs, use_ws, &
epmatkqread, selecqread, restart_step, nsmear, &
nkc1, nkc2, nkc3, nqc1, nqc2, nqc3, assume_metal
USE control_flags, ONLY : iverbosity
@ -56,7 +55,7 @@
sigmai_all, sigmai_mode, gamma_all, epsi, zstar, &
efnew, sigmar_all, zi_all, nkqtotf, eps_rpa, &
sigmar_all, zi_allvb, inv_tau_all, eta, nbndfst, &
inv_tau_allcb, zi_allcb, exband, &
inv_tau_allcb, zi_allcb, exband, nbndskip, &
gamma_v_all, esigmar_all, esigmai_all, &
a_all, a_all_ph, wscache, lambda_v_all, threshold, &
nktotf, transp_temp, xkq, lower_bnd, upper_bnd, dos,&

10
EPW/src/epw_readin.f90
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@ -48,7 +48,7 @@
laniso, lpolar, lifc, asr_typ, lscreen, scr_typ, nbndsub, &
fermi_diff, smear_rpa, cumulant, bnd_cum, proj, write_wfn, &
iswitch, ntempxx, liso, lacon, lpade, etf_mem, epbwrite, &
nsiter, conv_thr_racon, specfun_el, specfun_ph, nbndskip, &
nsiter, conv_thr_racon, specfun_el, specfun_ph, &
system_2d, delta_approx, title, int_mob, scissor, &
iterative_bte, scattering, selecqread, epmatkqread, &
ncarrier, carrier, scattering_serta, restart, restart_step,&
@ -121,7 +121,7 @@
!
NAMELIST / inputepw / &
amass, outdir, prefix, iverbosity, fildvscf, &
elph, nq1, nq2, nq3, nk1, nk2, nk3, nbndskip, nbndsub, &
elph, nq1, nq2, nq3, nk1, nk2, nk3, nbndsub, &
filukk, epbread, epbwrite, epwread, epwwrite, etf_mem, kmaps, &
eig_read, wepexst, epexst, vme, &
degaussw, fsthick, eptemp, nsmear, delta_smear, &
@ -188,9 +188,6 @@
! dvscf_dir: the dir containing all the .dvscf and .dyn files
! epbread : read epmatq array from .epb files
! epbwrite : write epmatq array to .epb files
! nbndskip : number of bands to be skipped from the original Hamitonian (nfirstwin-1 in Marzari's notation)
! [HL 02/2020] nbndskip is not an input any more. It is now automatically calculated in Wannierization step.
! For backward compatibility, nbndskip still can be entered as an input, but ignored with warning message.
! epwread : read all quantities in Wannier representation from file epwdata.fmt
! epwwrite : write all quantities in Wannier representation to file epwdata.fmt
!
@ -456,7 +453,6 @@
mp_mesh_k = .FALSE.
mp_mesh_q = .FALSE.
nbndsub = 0
nbndskip = -1
nsmear = 1
delta_smear = 0.01d0 ! eV
modenum = 0 ! Was -1 previously and read from Modules/input_parameters.f90
@ -649,8 +645,6 @@
IF (epbread .AND. epbwrite) CALL errore('epw_readin', 'epbread cannot be used with epbwrite', 1)
IF (epbread .AND. epwread) CALL errore('epw_readin', 'epbread cannot be used with epwread', 1)
IF (degaussw * 4.d0 > fsthick) CALL errore('epw_readin', ' degaussw too close to fsthick', 1)
IF (nbndskip /= -1) WRITE(stdout, '(A)') &
'WARNING: epw_readin: nbndskip is not an input anymore. It is automatically calculated in Wannierization step.'
IF ((nw < 1) .OR. (nw > 1000)) CALL errore ('epw_readin', 'unreasonable nw', 1)
IF (elecselfen .AND. plselfen) CALL errore('epw_readin', &
'Electron-plasmon self-energy cannot be computed with electron-phonon', 1)

2
EPW/src/epwcom.f90
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@ -176,8 +176,6 @@
!! nr. of bins for frequency scan in \delta( e_k - e_k+q - w ) when strict sel. rule is applied
INTEGER :: nbndsub
!! nr. of bands in the optimal subspace (when disentanglement is used)
INTEGER :: nbndskip
!! nr. of bands to be skipped when we use only a subspace (this is nfirstwin-1 in Marzari's notation)
INTEGER :: num_iter
!! nr. of steps used in creating the maximally localized Wannier functions
INTEGER :: iprint

4
EPW/src/loadbm.f90
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@ -13,9 +13,9 @@
!! Load the information on the band manifold determined in Wannierization step
!!
!-----------------------------------------------------------------------
USE epwcom, ONLY : filukk, nbndskip
USE epwcom, ONLY : filukk
USE io_var, ONLY : iunukk
USE elph2, ONLY : ibndstart, ibndend, nbndep
USE elph2, ONLY : ibndstart, ibndend, nbndep, nbndskip
USE io_global, ONLY : ionode_id, meta_ionode
USE mp_global, ONLY : inter_pool_comm
USE mp, ONLY : mp_bcast

4
EPW/src/pw2wan2epw.f90
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@ -223,10 +223,10 @@
USE noncollin_module, ONLY : noncolin
USE constants_epw, ONLY : bohr, eps6, twopi
USE mp_pools, ONLY : intra_pool_comm
USE epwcom, ONLY : nbndskip, scdm_proj
USE epwcom, ONLY : scdm_proj
USE w90_io, ONLY : post_proc_flag
USE io_var, ONLY : iunnkp
USE elph2, ONLY : ibndstart, ibndend, nbndep
USE elph2, ONLY : ibndstart, ibndend, nbndep, nbndskip
!
IMPLICIT NONE
!

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test-suite/epw_base/benchmark.out.git.inp=epw1.in.args=3
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test-suite/epw_base/benchmark.out.git.inp=epw10.in.args=3
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test-suite/epw_base/benchmark.out.git.inp=epw11.in.args=3
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@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 9Apr2020 at 19:34:20
Program EPW v.5.2.0 starts on 22Apr2020 at 17:51:26
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -226,7 +226,7 @@ write_plot: wannier_plot_supercell = 3 3 3
cube files written
-------------------------------------------------------------------
WANNIER : 0.81s CPU 1.02s WALL ( 1 calls)
WANNIER : 0.81s CPU 1.03s WALL ( 1 calls)
-------------------------------------------------------------------
Unfolding on the coarse grid

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test-suite/epw_base/benchmark.out.git.inp=epw2.in.args=3
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test-suite/epw_base/benchmark.out.git.inp=epw4.in.args=3
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test-suite/epw_base/epw.in
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@ -54,9 +54,3 @@
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000 0.0740741
-0.333333333333 0.333333333333 -0.333333333333 0.5925926
0.000000000000 0.666666666667 0.000000000000 0.4444444
0.666666666667 0.000000000000 0.666666666667 0.8888889

6
test-suite/epw_base/epw1.in
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@ -52,9 +52,3 @@
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000
-0.333333333333 0.333333333333 -0.333333333333
0.000000000000 0.666666666667 0.000000000000
0.666666666667 0.000000000000 0.666666666667

6
test-suite/epw_base/epw10.in
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@ -53,9 +53,3 @@
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000
-0.333333333333 0.333333333333 -0.333333333333
0.000000000000 0.666666666667 0.000000000000
0.666666666667 0.000000000000 0.666666666667

6
test-suite/epw_base/epw11.in
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@ -57,9 +57,3 @@
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000
-0.333333333333 0.333333333333 -0.333333333333
0.000000000000 0.666666666667 0.000000000000
0.666666666667 0.000000000000 0.666666666667

6
test-suite/epw_base/epw2.in
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@ -53,9 +53,3 @@
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000
-0.333333333333 0.333333333333 -0.333333333333
0.000000000000 0.666666666667 0.000000000000
0.666666666667 0.000000000000 0.666666666667

6
test-suite/epw_base/epw3.in
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@ -58,9 +58,3 @@
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000
-0.333333333333 0.333333333333 -0.333333333333
0.000000000000 0.666666666667 0.000000000000
0.666666666667 0.000000000000 0.666666666667

6
test-suite/epw_base/epw4.in
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@ -49,9 +49,3 @@
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000
-0.333333333333 0.333333333333 -0.333333333333
0.000000000000 0.666666666667 0.000000000000
0.666666666667 0.000000000000 0.666666666667

6
test-suite/epw_base/epw5.in
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@ -52,9 +52,3 @@
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000
-0.333333333333 0.333333333333 -0.333333333333
0.000000000000 0.666666666667 0.000000000000
0.666666666667 0.000000000000 0.666666666667

6
test-suite/epw_base/epw6.in
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@ -58,9 +58,3 @@
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000
-0.333333333333 0.333333333333 -0.333333333333
0.000000000000 0.666666666667 0.000000000000
0.666666666667 0.000000000000 0.666666666667

6
test-suite/epw_base/epw7.in
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@ -56,9 +56,3 @@
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000
-0.333333333333 0.333333333333 -0.333333333333
0.000000000000 0.666666666667 0.000000000000
0.666666666667 0.000000000000 0.666666666667

6
test-suite/epw_base/epw8.in
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@ -56,9 +56,3 @@
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000
-0.333333333333 0.333333333333 -0.333333333333
0.000000000000 0.666666666667 0.000000000000
0.666666666667 0.000000000000 0.666666666667

6
test-suite/epw_base/epw9.in
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@ -60,9 +60,3 @@
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000
-0.333333333333 0.333333333333 -0.333333333333
0.000000000000 0.666666666667 0.000000000000
0.666666666667 0.000000000000 0.666666666667

3541
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@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 23Oct2019 at 22: 6:49
Program EPW v.5.2.0 starts on 22Apr2020 at 17:51:55
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
@ -81,7 +83,7 @@
site n. atom mass positions (a_0 units)
No symmetry!
G cutoff = 0.0000 ( 0 G-vectors) FFT grid: ( 0, 0, 0)
@ -91,7 +93,6 @@
EPW : 0.00s CPU 0.00s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Using pb.ukk from disk
@ -127,23 +128,23 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 11Mb
VmPeak = 285Mb
Memory usage: VmHWM = 142Mb
VmPeak = 2710Mb
===================================================================
Using uniform q-mesh: 6 6 6
Size of q point mesh for interpolation: 216
Using uniform MP k-mesh: 6 6 6
Size of k point mesh for interpolation: 32
Max number of k points per pool: 32
Max number of k points per pool: 8
Fermi energy coarse grid = 9.797928 eV
Fermi energy coarse grid = 9.797924 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 = 11.808161 eV
Fermi energy is calculated from the fine k-mesh: Ef = 11.808156 eV
Warning: check if difference with Fermi level fine grid makes sense
@ -153,7 +154,7 @@
ibndmax = 4 ebndmax = 0.941
Number of ep-matrix elements per pool : 432 ~= 3.38 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 108 ~= 0.84 Kb (@ 8 bytes/ DP)
A selecq.fmt file was found but re-created because selecqread == .FALSE.
Number selected, total 50 54
@ -167,36 +168,36 @@
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 = 1.000000 eV
This is computed with respect to the fine Fermi level 11.808161 eV
Only states between 10.808161 eV and 12.808161 eV will be included
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
Save matrix elements larger than threshold: 0.238149672306E-21
Progression iq (fine) = 50/ 208
Adaptative smearing = Min: 22.368387 meV
Max: 262.046563 meV
Adaptative smearing = Min: 22.368379 meV
Max: 262.046467 meV
Progression iq (fine) = 100/ 208
Adaptative smearing = Min: 21.756643 meV
Max: 261.609230 meV
Adaptative smearing = Min: 21.756635 meV
Max: 261.609134 meV
Progression iq (fine) = 150/ 208
Adaptative smearing = Min: 21.740414 meV
Max: 261.873009 meV
Adaptative smearing = Min: 21.740406 meV
Max: 261.872913 meV
Progression iq (fine) = 200/ 208
Adaptative smearing = Min: 122.043276 meV
Max: 369.699368 meV
Adaptative smearing = Min: 122.043232 meV
Max: 369.699233 meV
epmatkqread automatically changed to .TRUE. as all scattering have been computed.
===================================================================
Memory usage: VmHWM = 14Mb
VmPeak = 305Mb
Memory usage: VmHWM = 159Mb
VmPeak = 2823Mb
===================================================================
Number of elements per core 742
Number of elements per core 186
Symmetry mapping finished
=============================================================================================
@ -208,12 +209,12 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 0.79581E-12 0.331387E+07 -0.787763E-10 0.105035E-09
-0.525175E-10 0.331387E+07 -0.525175E-10
0.787763E-10 -0.262588E-10 0.331387E+07
300.000 11.7600 0.00000E+00 -0.14211E-13 0.388516E+06 0.000000E+00 0.656469E-11
0.000000E+00 0.388516E+06 0.000000E+00
0.656469E-11 0.000000E+00 0.388516E+06
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
=============================================================================================
Start solving iterative Boltzmann Transport Equation
@ -226,14 +227,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 -0.45475E-12 0.346746E+07 -0.262588E-10 0.105035E-09
0.000000E+00 0.346746E+07 0.000000E+00
0.131294E-09 0.262588E-10 0.346746E+07
300.000 11.7600 0.00000E+00 0.14211E-13 0.413795E+06 -0.164117E-11 0.131294E-10
-0.164117E-11 0.413795E+06 0.000000E+00
0.131294E-10 0.000000E+00 0.413795E+06
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
0.346746E+07 Max error
0.346747E+07 Max error
Iteration number: 2
=============================================================================================
@ -241,12 +242,12 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 -0.68212E-12 0.348534E+07 -0.262588E-10 -0.262588E-10
0.262588E-10 0.348534E+07 -0.262588E-10
0.262588E-10 0.262588E-10 0.348534E+07
300.000 11.7600 0.00000E+00 -0.14211E-13 0.416767E+06 -0.984704E-11 0.328235E-11
0.984704E-11 0.416767E+06 0.328235E-11
-0.164117E-10 -0.328235E-11 0.416767E+06
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
0.178758E+05 Max error
Iteration number: 3
@ -256,14 +257,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 0.45475E-12 0.348591E+07 -0.262588E-10 0.210070E-09
0.000000E+00 0.348591E+07 0.000000E+00
0.131294E-09 0.262588E-10 0.348591E+07
300.000 11.7600 0.00000E+00 0.42633E-13 0.416983E+06 -0.328235E-11 -0.164117E-10
0.328235E-11 0.416983E+06 -0.328235E-11
-0.984704E-11 0.328235E-11 0.416983E+06
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
0.569942E+03 Max error
0.569945E+03 Max error
Iteration number: 4
=============================================================================================
@ -271,12 +272,12 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 0.00000E+00 0.348601E+07 0.787763E-10 -0.105035E-09
0.525175E-10 0.348601E+07 0.525175E-10
-0.787763E-10 0.262588E-10 0.348601E+07
300.000 11.7600 0.00000E+00 0.42633E-13 0.417003E+06 -0.984704E-11 -0.984704E-11
-0.984704E-11 0.417003E+06 -0.328235E-11
-0.984704E-11 -0.328235E-11 0.417003E+06
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
0.103728E+03 Max error
Iteration number: 5
@ -286,14 +287,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 -0.45475E-12 0.348602E+07 -0.525175E-10 -0.131294E-09
0.262588E-10 0.348602E+07 -0.262588E-10
-0.105035E-09 -0.525175E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.99476E-13 0.417005E+06 0.000000E+00 0.656469E-11
0.000000E+00 0.417005E+06 0.000000E+00
0.656469E-11 0.000000E+00 0.417005E+06
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
0.256639E+01 Max error
0.256640E+01 Max error
Iteration number: 6
=============================================================================================
@ -301,14 +302,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 0.00000E+00 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 0.25580E-12 0.417005E+06 0.984704E-11 0.984704E-11
0.984704E-11 0.417005E+06 0.328235E-11
-0.164117E-10 0.328235E-11 0.417005E+06
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
0.653833E+00 Max error
0.653834E+00 Max error
Iteration number: 7
=============================================================================================
@ -316,14 +317,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 0.45475E-12 0.348602E+07 0.000000E+00 0.105035E-09
0.000000E+00 0.348602E+07 0.000000E+00
0.105035E-09 0.000000E+00 0.348602E+07
300.000 11.7600 0.00000E+00 -0.85265E-13 0.417005E+06 0.000000E+00 0.656469E-11
0.000000E+00 0.417005E+06 0.000000E+00
0.656469E-11 0.000000E+00 0.417005E+06
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
0.496370E-01 Max error
0.496371E-01 Max error
Iteration number: 8
=============================================================================================
@ -331,14 +332,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 0.45475E-12 0.348602E+07 0.787763E-10 -0.131294E-09
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 0.56843E-13 0.417005E+06 0.984704E-11 0.000000E+00
0.656469E-11 0.417005E+06 0.656469E-11
-0.984704E-11 0.328235E-11 0.417005E+06
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
0.507005E-02 Max error
0.507004E-02 Max error
Iteration number: 9
=============================================================================================
@ -346,12 +347,12 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 0.45475E-12 0.348602E+07 0.525175E-10 -0.787763E-10
0.787763E-10 0.348602E+07 0.262588E-10
-0.105035E-09 0.525175E-10 0.348602E+07
300.000 11.7600 0.00000E+00 -0.14211E-13 0.417005E+06 0.328235E-11 0.000000E+00
0.000000E+00 0.417005E+06 0.000000E+00
-0.328235E-11 -0.328235E-11 0.417005E+06
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
0.136636E-02 Max error
Iteration number: 10
@ -361,12 +362,12 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 0.00000E+00 0.348602E+07 -0.787763E-10 0.000000E+00
-0.525175E-10 0.348602E+07 -0.525175E-10
0.787763E-10 -0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.71054E-13 0.417005E+06 0.656469E-11 -0.984704E-11
-0.328235E-11 0.417005E+06 0.328235E-11
0.131294E-10 0.656469E-11 0.417005E+06
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
0.215691E-03 Max error
Iteration number: 11
@ -376,14 +377,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 0.68212E-12 0.348602E+07 0.525175E-10 0.236329E-09
-0.262588E-10 0.348602E+07 0.262588E-10
0.000000E+00 0.525175E-10 0.348602E+07
300.000 11.7600 0.00000E+00 -0.12790E-12 0.417005E+06 0.000000E+00 0.656469E-11
0.000000E+00 0.417005E+06 0.000000E+00
0.656469E-11 0.000000E+00 0.417005E+06
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
0.328235E-11 0.417006E+06 -0.328235E-11
0.328242E-11 0.328235E-11 0.417006E+06
0.431178E-04 Max error
0.431177E-04 Max error
Iteration number: 12
=============================================================================================
@ -391,14 +392,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 0.27285E-11 0.348602E+07 -0.787763E-10 0.262588E-10
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
-0.262588E-10 -0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.12790E-12 0.417005E+06 0.000000E+00 -0.656469E-11
0.000000E+00 0.417005E+06 0.000000E+00
-0.656469E-11 0.000000E+00 0.417005E+06
-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
0.757759E-05 Max error
0.757765E-05 Max error
Iteration number: 13
=============================================================================================
@ -406,14 +407,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 -0.22737E-12 0.348602E+07 0.000000E+00 0.183811E-09
0.262588E-10 0.348602E+07 -0.262588E-10
0.105035E-09 0.000000E+00 0.348602E+07
300.000 11.7600 0.00000E+00 -0.12790E-12 0.417005E+06 0.000000E+00 -0.656469E-11
0.000000E+00 0.417005E+06 0.000000E+00
-0.656469E-11 0.000000E+00 0.417005E+06
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
0.141386E-05 Max error
0.141433E-05 Max error
Iteration number: 14
=============================================================================================
@ -421,17 +422,17 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 0.45475E-12 0.348602E+07 -0.787763E-10 0.131294E-09
-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 0.417005E+06 -0.328235E-11 0.984704E-11
0.328235E-11 0.417005E+06 -0.328235E-11
0.164117E-10 0.328235E-11 0.417005E+06
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
0.255124E-06 Max error
0.254950E-06 Max error
Unfolding on the coarse grid
elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
elphon_wrap : 0.00s CPU 0.01s WALL ( 1 calls)
INITIALIZATION:
@ -439,21 +440,21 @@
Electron-Phonon interpolation
ephwann : 0.22s CPU 0.23s WALL ( 1 calls)
ep-interp : 0.13s CPU 0.15s WALL ( 208 calls)
ephwann : 0.13s CPU 0.45s WALL ( 1 calls)
ep-interp : 0.07s CPU 0.38s WALL ( 208 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 208 calls)
HamW2B : 0.03s CPU 0.04s WALL ( 6704 calls)
ephW2Bp : 0.04s CPU 0.04s WALL ( 208 calls)
ephW2B : 0.00s CPU 0.00s WALL ( 819 calls)
print_ibte : 0.01s CPU 0.01s WALL ( 208 calls)
HamW2B : 0.01s CPU 0.02s WALL ( 1676 calls)
ephW2Bp : 0.01s CPU 0.03s WALL ( 208 calls)
ephW2B : 0.00s CPU 0.00s WALL ( 234 calls)
print_ibte : 0.04s CPU 0.31s 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 : 0.22s CPU 0.23s WALL
EPW : 0.14s CPU 0.46s WALL
Please consider citing:

229
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 23Oct2019 at 22:46:26
Program EPW v.5.2.0 starts on 22Apr2020 at 17:51:58
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
@ -81,7 +83,7 @@
site n. atom mass positions (a_0 units)
No symmetry!
G cutoff = 0.0000 ( 0 G-vectors) FFT grid: ( 0, 0, 0)
@ -91,7 +93,6 @@
EPW : 0.00s CPU 0.00s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Using pb.ukk from disk
@ -127,23 +128,23 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 11Mb
VmPeak = 285Mb
Memory usage: VmHWM = 140Mb
VmPeak = 2712Mb
===================================================================
Using uniform q-mesh: 6 6 6
Size of q point mesh for interpolation: 216
Using uniform MP k-mesh: 6 6 6
Size of k point mesh for interpolation: 32
Max number of k points per pool: 32
Max number of k points per pool: 8
Fermi energy coarse grid = 9.797928 eV
Fermi energy coarse grid = 9.797924 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 = 11.808161 eV
Fermi energy is calculated from the fine k-mesh: Ef = 11.808156 eV
Warning: check if difference with Fermi level fine grid makes sense
@ -153,8 +154,8 @@
ibndmax = 4 ebndmax = 0.941
Number of ep-matrix elements per pool : 432 ~= 3.38 Kb (@ 8 bytes/ DP)
Number of elements per core 742
Number of ep-matrix elements per pool : 108 ~= 0.84 Kb (@ 8 bytes/ DP)
Number of elements per core 186
Symmetry mapping finished
=============================================================================================
@ -166,12 +167,12 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 0.79581E-12 0.331387E+07 -0.787763E-10 0.105035E-09
-0.525175E-10 0.331387E+07 -0.525175E-10
0.787763E-10 -0.262588E-10 0.331387E+07
300.000 11.7600 0.00000E+00 -0.14211E-13 0.388516E+06 0.000000E+00 0.656469E-11
0.000000E+00 0.388516E+06 0.000000E+00
0.656469E-11 0.000000E+00 0.388516E+06
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
=============================================================================================
Start solving iterative Boltzmann Transport Equation
@ -184,14 +185,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 -0.45475E-12 0.346746E+07 -0.262588E-10 0.105035E-09
0.000000E+00 0.346746E+07 0.000000E+00
0.131294E-09 0.262588E-10 0.346746E+07
300.000 11.7600 0.00000E+00 0.14211E-13 0.413795E+06 -0.164117E-11 0.131294E-10
-0.164117E-11 0.413795E+06 0.000000E+00
0.131294E-10 0.000000E+00 0.413795E+06
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
0.346746E+07 Max error
0.346747E+07 Max error
Iteration number: 2
=============================================================================================
@ -199,12 +200,12 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 -0.68212E-12 0.348534E+07 -0.262588E-10 -0.262588E-10
0.262588E-10 0.348534E+07 -0.262588E-10
0.262588E-10 0.262588E-10 0.348534E+07
300.000 11.7600 0.00000E+00 -0.14211E-13 0.416767E+06 -0.984704E-11 0.328235E-11
0.984704E-11 0.416767E+06 0.328235E-11
-0.164117E-10 -0.328235E-11 0.416767E+06
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
0.178758E+05 Max error
Iteration number: 3
@ -214,14 +215,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 0.45475E-12 0.348591E+07 -0.262588E-10 0.210070E-09
0.000000E+00 0.348591E+07 0.000000E+00
0.131294E-09 0.262588E-10 0.348591E+07
300.000 11.7600 0.00000E+00 0.42633E-13 0.416983E+06 -0.328235E-11 -0.164117E-10
0.328235E-11 0.416983E+06 -0.328235E-11
-0.984704E-11 0.328235E-11 0.416983E+06
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
0.569942E+03 Max error
0.569945E+03 Max error
Iteration number: 4
=============================================================================================
@ -229,12 +230,12 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 0.00000E+00 0.348601E+07 0.787763E-10 -0.105035E-09
0.525175E-10 0.348601E+07 0.525175E-10
-0.787763E-10 0.262588E-10 0.348601E+07
300.000 11.7600 0.00000E+00 0.42633E-13 0.417003E+06 -0.984704E-11 -0.984704E-11
-0.984704E-11 0.417003E+06 -0.328235E-11
-0.984704E-11 -0.328235E-11 0.417003E+06
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
0.103728E+03 Max error
Iteration number: 5
@ -244,14 +245,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 -0.45475E-12 0.348602E+07 -0.525175E-10 -0.131294E-09
0.262588E-10 0.348602E+07 -0.262588E-10
-0.105035E-09 -0.525175E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.99476E-13 0.417005E+06 0.000000E+00 0.656469E-11
0.000000E+00 0.417005E+06 0.000000E+00
0.656469E-11 0.000000E+00 0.417005E+06
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
0.256639E+01 Max error
0.256640E+01 Max error
Iteration number: 6
=============================================================================================
@ -259,14 +260,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 0.00000E+00 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 0.25580E-12 0.417005E+06 0.984704E-11 0.984704E-11
0.984704E-11 0.417005E+06 0.328235E-11
-0.164117E-10 0.328235E-11 0.417005E+06
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
0.653833E+00 Max error
0.653834E+00 Max error
Iteration number: 7
=============================================================================================
@ -274,14 +275,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 0.45475E-12 0.348602E+07 0.000000E+00 0.105035E-09
0.000000E+00 0.348602E+07 0.000000E+00
0.105035E-09 0.000000E+00 0.348602E+07
300.000 11.7600 0.00000E+00 -0.85265E-13 0.417005E+06 0.000000E+00 0.656469E-11
0.000000E+00 0.417005E+06 0.000000E+00
0.656469E-11 0.000000E+00 0.417005E+06
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
0.496370E-01 Max error
0.496371E-01 Max error
Iteration number: 8
=============================================================================================
@ -289,14 +290,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 0.45475E-12 0.348602E+07 0.787763E-10 -0.131294E-09
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 0.56843E-13 0.417005E+06 0.984704E-11 0.000000E+00
0.656469E-11 0.417005E+06 0.656469E-11
-0.984704E-11 0.328235E-11 0.417005E+06
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
0.507005E-02 Max error
0.507004E-02 Max error
Iteration number: 9
=============================================================================================
@ -304,12 +305,12 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 0.45475E-12 0.348602E+07 0.525175E-10 -0.787763E-10
0.787763E-10 0.348602E+07 0.262588E-10
-0.105035E-09 0.525175E-10 0.348602E+07
300.000 11.7600 0.00000E+00 -0.14211E-13 0.417005E+06 0.328235E-11 0.000000E+00
0.000000E+00 0.417005E+06 0.000000E+00
-0.328235E-11 -0.328235E-11 0.417005E+06
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
0.136636E-02 Max error
Iteration number: 10
@ -319,12 +320,12 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 0.00000E+00 0.348602E+07 -0.787763E-10 0.000000E+00
-0.525175E-10 0.348602E+07 -0.525175E-10
0.787763E-10 -0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.71054E-13 0.417005E+06 0.656469E-11 -0.984704E-11
-0.328235E-11 0.417005E+06 0.328235E-11
0.131294E-10 0.656469E-11 0.417005E+06
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
0.215691E-03 Max error
Iteration number: 11
@ -334,14 +335,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 0.68212E-12 0.348602E+07 0.525175E-10 0.236329E-09
-0.262588E-10 0.348602E+07 0.262588E-10
0.000000E+00 0.525175E-10 0.348602E+07
300.000 11.7600 0.00000E+00 -0.12790E-12 0.417005E+06 0.000000E+00 0.656469E-11
0.000000E+00 0.417005E+06 0.000000E+00
0.656469E-11 0.000000E+00 0.417005E+06
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
0.328235E-11 0.417006E+06 -0.328235E-11
0.328242E-11 0.328235E-11 0.417006E+06
0.431178E-04 Max error
0.431177E-04 Max error
Iteration number: 12
=============================================================================================
@ -349,14 +350,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 0.27285E-11 0.348602E+07 -0.787763E-10 0.262588E-10
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
-0.262588E-10 -0.262588E-10 0.348602E+07
300.000 11.7600 0.00000E+00 0.12790E-12 0.417005E+06 0.000000E+00 -0.656469E-11
0.000000E+00 0.417005E+06 0.000000E+00
-0.656469E-11 0.000000E+00 0.417005E+06
-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
0.757759E-05 Max error
0.757765E-05 Max error
Iteration number: 13
=============================================================================================
@ -364,14 +365,14 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 -0.22737E-12 0.348602E+07 0.000000E+00 0.183811E-09
0.262588E-10 0.348602E+07 -0.262588E-10
0.105035E-09 0.000000E+00 0.348602E+07
300.000 11.7600 0.00000E+00 -0.12790E-12 0.417005E+06 0.000000E+00 -0.656469E-11
0.000000E+00 0.417005E+06 0.000000E+00
-0.656469E-11 0.000000E+00 0.417005E+06
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
0.141386E-05 Max error
0.141433E-05 Max error
Iteration number: 14
=============================================================================================
@ -379,17 +380,17 @@
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78882E-04 0.45475E-12 0.348602E+07 -0.787763E-10 0.131294E-09
-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 0.417005E+06 -0.328235E-11 0.984704E-11
0.328235E-11 0.417005E+06 -0.328235E-11
0.164117E-10 0.328235E-11 0.417005E+06
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
0.255124E-06 Max error
0.254950E-06 Max error
Unfolding on the coarse grid
elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
elphon_wrap : 0.00s CPU 0.01s WALL ( 1 calls)
INITIALIZATION:
@ -397,14 +398,14 @@
Electron-Phonon interpolation
ephwann : 0.09s CPU 0.09s WALL ( 1 calls)
ephwann : 0.06s CPU 0.07s WALL ( 1 calls)
HamW2B : 0.00s CPU 0.00s WALL ( 32 calls)
HamW2B : 0.00s CPU 0.00s WALL ( 8 calls)
kpoint_paral : 0.00s CPU 0.00s WALL ( 1 calls)
Total program execution
EPW : 0.09s CPU 0.09s WALL
EPW : 0.07s CPU 0.08s WALL
Please consider citing:

5
test-suite/epw_metal/epw1.in
View File

@ -66,8 +66,3 @@
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000
-0.333333333333 0.333333333333 -0.333333333333
0.000000000000 0.666666666667 0.000000000000
0.666666666667 0.000000000000 0.666666666667

5
test-suite/epw_metal/epw2.in
View File

@ -69,8 +69,3 @@
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000
-0.333333333333 0.333333333333 -0.333333333333
0.000000000000 0.666666666667 0.000000000000
0.666666666667 0.000000000000 0.666666666667

5
test-suite/epw_metal/epw3.in
View File

@ -82,8 +82,3 @@
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000
-0.333333333333 0.333333333333 -0.333333333333
0.000000000000 0.666666666667 0.000000000000
0.666666666667 0.000000000000 0.666666666667

5
test-suite/epw_metal/epw4.in
View File

@ -82,8 +82,3 @@
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000
-0.333333333333 0.333333333333 -0.333333333333
0.000000000000 0.666666666667 0.000000000000
0.666666666667 0.000000000000 0.666666666667

4
test-suite/epw_mob/epw1.in
View File

@ -62,7 +62,3 @@
nq2 = 2
nq3 = 2
/
3 cartesian
0.000000000 0.000000000 0.000000000
0.500000000 -0.500000000 0.500000000
0.000000000 -1.000000000 0.000000000

4
test-suite/epw_mob/epw2.in
View File

@ -80,7 +80,3 @@
nq2 = 2
nq3 = 2
/
3 cartesian
0.000000000 0.000000000 0.000000000
0.500000000 -0.500000000 0.500000000
0.000000000 -1.000000000 0.000000000

4
test-suite/epw_mob/epw3.in
View File

@ -80,7 +80,3 @@
nq2 = 2
nq3 = 2
/
3 cartesian
0.000000000 0.000000000 0.000000000
0.500000000 -0.500000000 0.500000000
0.000000000 -1.000000000 0.000000000

4
test-suite/epw_mob/epw4.in
View File

@ -76,7 +76,3 @@
nq2 = 2
nq3 = 2
/
3 cartesian
0.000000000 0.000000000 0.000000000
0.500000000 -0.500000000 0.500000000
0.000000000 -1.000000000 0.000000000

4
test-suite/epw_mob_ibte/epw1.in
View File

@ -62,7 +62,3 @@
nq2 = 2
nq3 = 2
/
3 cartesian
0.000000000 0.000000000 0.000000000
0.500000000 -0.500000000 0.500000000
0.000000000 -1.000000000 0.000000000

4
test-suite/epw_mob_ibte/epw2.in
View File

@ -89,7 +89,3 @@
nq2 = 2
nq3 = 2
/
3 cartesian
0.000000000 0.000000000 0.000000000
0.500000000 -0.500000000 0.500000000
0.000000000 -1.000000000 0.000000000

4
test-suite/epw_mob_ibte/epw3.in
View File

@ -89,7 +89,3 @@
nq2 = 2
nq3 = 2
/
3 cartesian
0.000000000 0.000000000 0.000000000
0.500000000 -0.500000000 0.500000000
0.000000000 -1.000000000 0.000000000

4
test-suite/epw_mob_ibte_sym/epw1.in
View File

@ -62,7 +62,3 @@
nq2 = 2
nq3 = 2
/
3 cartesian
0.000000000 0.000000000 0.000000000
0.500000000 -0.500000000 0.500000000
0.000000000 -1.000000000 0.000000000

4
test-suite/epw_mob_ibte_sym/epw2.in
View File

@ -89,7 +89,3 @@
nq2 = 2
nq3 = 2
/
3 cartesian
0.000000000 0.000000000 0.000000000
0.500000000 -0.500000000 0.500000000
0.000000000 -1.000000000 0.000000000

4
test-suite/epw_mob_ibte_sym/epw3.in
View File

@ -86,7 +86,3 @@
nq2 = 2
nq3 = 2
/
3 cartesian
0.000000000 0.000000000 0.000000000
0.500000000 -0.500000000 0.500000000
0.000000000 -1.000000000 0.000000000

4
test-suite/epw_mob_ibte_sym/epw4.in
View File

@ -62,7 +62,3 @@
nq2 = 2
nq3 = 2
/
3 cartesian
0.000000000 0.000000000 0.000000000
0.500000000 -0.500000000 0.500000000
0.000000000 -1.000000000 0.000000000

4
test-suite/epw_mob_ibte_sym/epw5.in
View File

@ -86,7 +86,3 @@
nq2 = 2
nq3 = 2
/
3 cartesian
0.000000000 0.000000000 0.000000000
0.500000000 -0.500000000 0.500000000
0.000000000 -1.000000000 0.000000000

4
test-suite/epw_mob_ibte_sym/epw6.in
View File

@ -89,7 +89,3 @@
nq2 = 2
nq3 = 2
/
3 cartesian
0.000000000 0.000000000 0.000000000
0.500000000 -0.500000000 0.500000000
0.000000000 -1.000000000 0.000000000

4
test-suite/epw_mob_ibte_sym/epw7.in
View File

@ -89,7 +89,3 @@
nq2 = 2
nq3 = 2
/
3 cartesian
0.000000000 0.000000000 0.000000000
0.500000000 -0.500000000 0.500000000
0.000000000 -1.000000000 0.000000000

4
test-suite/epw_mob_ibte_sym/epw8.in
View File

@ -88,7 +88,3 @@
nq2 = 2
nq3 = 2
/
3 cartesian
0.000000000 0.000000000 0.000000000
0.500000000 -0.500000000 0.500000000
0.000000000 -1.000000000 0.000000000

157
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 30Sep2019 at 12:44: 6
Program EPW v.5.2.0 starts on 22Apr2020 at 17:57:26
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:
./gan.save/
IMPORTANT: XC functional enforced from input :
@ -50,14 +53,15 @@
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 385 385 139 10179 10179 2069
Check: negative core charge= -0.000043
Reading collected, re-writing distributed wavefunctions
--
@ -81,9 +85,9 @@
a(3) = ( 0.0000 0.0000 1.6299 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.5774 -0.0000 )
b(1) = ( 1.0000 0.5774 0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 -0.0000 0.6135 )
b(3) = ( 0.0000 0.0000 0.6135 )
Atoms inside the unit cell:
@ -95,7 +99,7 @@
2 N 14.0070 tau( 2) = ( 0.50000 0.28868 0.61359 )
3 Ga 69.7230 tau( 3) = ( -0.00000 0.57735 0.81495 )
4 N 14.0070 tau( 4) = ( -0.00000 0.57735 1.42854 )
13 Sym.Ops. (with q -> -q+G )
@ -134,22 +138,21 @@
l(2) = 0
l(3) = 1
l(4) = 1
EPW : 0.36s CPU 0.36s WALL
EPW : 0.29s CPU 0.30s WALL
EPW : 1.05s CPU 1.06s WALL
EPW : 0.48s CPU 0.48s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 2 x 2 x 2 electronic grid
-------------------------------------------------------------------
Spin CASE ( default = unpolarized )
Initializing Wannier90
Initial Wannier projections
( 0.66667 0.33333 0.00000) : l = -3 mr = 1
( 0.66667 0.33333 0.00000) : l = -3 mr = 2
( 0.66667 0.33333 0.00000) : l = -3 mr = 3
@ -165,45 +168,33 @@
( 0.33333 0.66667 0.87646) : l = 1 mr = 2
( 0.33333 0.66667 0.87646) : l = 1 mr = 3
- Number of bands is ( 30)
- Number of bands is ( 18)
- Number of total bands is ( 30)
- Number of excluded bands is ( 0)
- Number of excluded bands is ( 12)
- Number of wannier functions is ( 14)
- All guiding functions are given
Reading data about k-point neighbours
- All neighbours are found
AMN
k points = 8 in 1 pools
1 of 8 on ionode
2 of 8 on ionode
3 of 8 on ionode
4 of 8 on ionode
5 of 8 on ionode
6 of 8 on ionode
7 of 8 on ionode
8 of 8 on ionode
k points = 8 in 4 pools
1 of 2 on ionode
2 of 2 on ionode
AMN calculated
MMN
k points = 8 in 1 pools
1 of 8 on ionode
2 of 8 on ionode
3 of 8 on ionode
4 of 8 on ionode
5 of 8 on ionode
6 of 8 on ionode
7 of 8 on ionode
8 of 8 on ionode
k points = 8 in 4 pools
1 of 2 on ionode
2 of 2 on ionode
MMN calculated
Running Wannier90
Wannier Function centers (cartesian, alat) and spreads (ang):
( 0.50000 0.53838 0.10578) : 1.25690
( 0.71623 0.16380 0.10577) : 1.25685
( 0.50000 0.28859 -0.28544) : 1.39651
@ -218,15 +209,15 @@
( -0.00000 0.57751 1.43147) : 0.80082
( -0.00000 0.58730 1.43245) : 0.71643
( 0.00000 0.56614 1.43246) : 0.71640
-------------------------------------------------------------------
WANNIER : 5.78s CPU 5.80s WALL ( 1 calls)
WANNIER : 0.86s CPU 1.02s WALL ( 1 calls)
-------------------------------------------------------------------
Calculating kgmap
Progress kgmap: ########################################
kmaps : 5.15s CPU 5.16s WALL ( 1 calls)
kmaps : 0.01s CPU 0.13s WALL ( 1 calls)
Symmetries of Bravais lattice: 24
Symmetries of crystal: 12
@ -237,13 +228,13 @@
Symmetries of small group of q: 12
in addition sym. q -> -q+G:
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Imposing acoustic sum rule on the dynamical matrix
Read dielectric tensor and effective charges
q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )
@ -253,11 +244,11 @@
Symmetries of small group of q: 12
in addition sym. q -> -q+G:
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 -0.306767286
q( 2 ) = ( 0.0000000 0.0000000 -0.3067673 )
@ -267,13 +258,13 @@
Symmetries of small group of q: 4
in addition sym. q -> -q+G:
Number of q in the star = 3
List of q in the star:
1 0.000000000 -0.577350269 0.000000000
2 0.500000000 0.288675134 0.000000000
3 -0.500000000 0.288675134 0.000000000
2 0.500000000 0.288675135 0.000000000
3 -0.500000000 0.288675135 0.000000000
q( 3 ) = ( 0.0000000 -0.5773503 0.0000000 )
q( 4 ) = ( 0.5000000 0.2886751 0.0000000 )
q( 5 ) = ( -0.5000000 0.2886751 0.0000000 )
@ -285,13 +276,13 @@
Symmetries of small group of q: 4
in addition sym. q -> -q+G:
Number of q in the star = 3
List of q in the star:
1 0.000000000 -0.577350269 -0.306767286
2 0.500000000 0.288675134 -0.306767286
3 -0.500000000 0.288675134 -0.306767286
2 0.500000000 0.288675135 -0.306767286
3 -0.500000000 0.288675135 -0.306767286
q( 6 ) = ( 0.0000000 -0.5773503 -0.3067673 )
q( 7 ) = ( 0.5000000 0.2886751 -0.3067673 )
q( 8 ) = ( -0.5000000 0.2886751 -0.3067673 )
@ -318,17 +309,17 @@
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
===================================================================
Memory usage: VmHWM = 58Mb
VmPeak = 346Mb
Memory usage: VmHWM = 194Mb
VmPeak = 2743Mb
===================================================================
Using q-mesh file: ./MGA.txt
Size of q point mesh for interpolation: 178
Using k-mesh file: ./MGA.txt
Size of k point mesh for interpolation: 356
Max number of k points per pool: 356
Max number of k points per pool: 90
Fermi energy coarse grid = 0.000000 eV
Fermi energy coarse grid = 11.381868 eV
===================================================================
@ -344,48 +335,46 @@
ibndmax = 14 ebndmax = 1.859
Number of ep-matrix elements per pool : 418656 ~= 3.19 Mb (@ 8 bytes/ DP)
A selecq.fmt file was found but re-created because selecqread == .FALSE.
Number of ep-matrix elements per pool : 105840 ~= 826.88 Kb (@ 8 bytes/ DP)
Number selected, total 100 100
We only need to compute 178 q-points
Progression iq (fine) = 100/ 178
===================================================================
Memory usage: VmHWM = 58Mb
VmPeak = 346Mb
Memory usage: VmHWM = 196Mb
VmPeak = 2764Mb
===================================================================
Unfolding on the coarse grid
elphon_wrap : 54.09s CPU 54.48s WALL ( 1 calls)
elphon_wrap : 6.33s CPU 6.65s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 3.13s CPU 3.15s WALL ( 9 calls)
init_vloc : 0.02s CPU 0.02s WALL ( 1 calls)
init_us_1 : 0.05s CPU 0.05s WALL ( 2 calls)
set_drhoc : 0.82s CPU 0.83s WALL ( 9 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls)
Electron-Phonon interpolation
ephwann : 80.70s CPU 81.62s WALL ( 1 calls)
ep-interp : 67.39s CPU 68.27s WALL ( 178 calls)
ephwann : 13.29s CPU 13.85s WALL ( 1 calls)
ep-interp : 9.59s CPU 9.85s WALL ( 178 calls)
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
Ham: step 2 : 0.01s CPU 0.01s WALL ( 1 calls)
ep: step 1 : 0.01s CPU 0.01s WALL ( 96 calls)
ep: step 2 : 0.04s CPU 0.04s WALL ( 96 calls)
DynW2B : 0.03s CPU 0.03s WALL ( 178 calls)
HamW2B : 6.81s CPU 6.83s WALL ( 64080 calls)
ephW2Bp : 3.31s CPU 4.02s WALL ( 178 calls)
ephW2B : 21.65s CPU 21.71s WALL ( 31684 calls)
vmewan2bloch : 15.95s CPU 16.00s WALL ( 63368 calls)
vmewan2bloch : 15.95s CPU 16.00s WALL ( 63368 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)
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)
Total program execution
EPW : 2m21.62s CPU 2m22.96s WALL
EPW : 20.96s CPU 22.00s WALL
Please consider citing:

745
test-suite/epw_mob_polar/benchmark.out.git.inp=epw2.in.args=3
View File

File diff suppressed because it is too large Load Diff

3763
test-suite/epw_mob_polar/benchmark.out.git.inp=epw3.in.args=5
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File diff suppressed because it is too large Load Diff

5
test-suite/epw_mob_polar/epw1.in
View File

@ -72,8 +72,3 @@
nq2 = 2
nq3 = 2
/
4 cartesian
0.000000000 0.000000000 0.000000000
0.000000000 0.000000000 -0.306767286
0.000000000 -0.577350269 0.000000000
0.000000000 -0.577350269 -0.306767286

5
test-suite/epw_mob_polar/epw2.in
View File

@ -96,8 +96,3 @@
nq2 = 2
nq3 = 2
/
4 cartesian
0.000000000 0.000000000 0.000000000
0.000000000 0.000000000 -0.306767286
0.000000000 -0.577350269 0.000000000
0.000000000 -0.577350269 -0.306767286

5
test-suite/epw_mob_polar/epw3.in
View File

@ -96,8 +96,3 @@
nq2 = 2
nq3 = 2
/
4 cartesian
0.000000000 0.000000000 0.000000000
0.000000000 0.000000000 -0.306767286
0.000000000 -0.577350269 0.000000000
0.000000000 -0.577350269 -0.306767286

3
test-suite/epw_pl/epw1.in
View File

@ -67,6 +67,3 @@
nq2 = 1
nq3 = 1
/
1 cartesian
0.000000000 0.000000000 0.000000000

1325
test-suite/epw_polar/benchmark.out.git.inp=epw1.in.args=3
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File diff suppressed because it is too large Load Diff

1326
test-suite/epw_polar/benchmark.out.git.inp=epw2.in.args=3
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File diff suppressed because it is too large Load Diff

1166
test-suite/epw_polar/benchmark.out.git.inp=epw3.in.args=3
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File diff suppressed because it is too large Load Diff

5
test-suite/epw_polar/epw1.in
View File

@ -62,8 +62,3 @@
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000
-0.333333333333 0.333333333333 -0.333333333333
0.000000000000 0.666666666667 0.000000000000
0.666666666667 0.000000000000 0.666666666667

5
test-suite/epw_polar/epw2.in
View File

@ -62,8 +62,3 @@
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000
-0.333333333333 0.333333333333 -0.333333333333
0.000000000000 0.666666666667 0.000000000000
0.666666666667 0.000000000000 0.666666666667

5
test-suite/epw_polar/epw3.in
View File

@ -69,8 +69,3 @@
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000
-0.333333333333 0.333333333333 -0.333333333333
0.000000000000 0.666666666667 0.000000000000
0.666666666667 0.000000000000 0.666666666667

9810
test-suite/epw_soc/benchmark.out.git.inp=epw1.in.args=3
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9644
test-suite/epw_soc/benchmark.out.git.inp=epw2.in.args=3
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File diff suppressed because it is too large Load Diff

5
test-suite/epw_soc/epw1.in
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@ -66,8 +66,3 @@
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000
-0.333333333333 0.333333333333 -0.333333333333
0.000000000000 0.666666666667 0.000000000000
0.666666666667 0.000000000000 0.666666666667

5
test-suite/epw_soc/epw2.in
View File

@ -69,8 +69,3 @@
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000
-0.333333333333 0.333333333333 -0.333333333333
0.000000000000 0.666666666667 0.000000000000
0.666666666667 0.000000000000 0.666666666667

297
test-suite/epw_super/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 2Apr2019 at 14:18: 6
Program EPW v.5.2.0 starts on 22Apr2020 at 18: 2:28
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -37,24 +37,29 @@
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:
./MgB2.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PZ ( 1 1 0 0 0 0)
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 379 379 151 6657 6657 1631
Reading collected, re-writing distributed wavefunctions
--
@ -65,7 +70,8 @@
number of atomic types = 2
kinetic-energy cut-off = 40.0000 Ry
charge density cut-off = 160.0000 Ry
Exchange-correlation = PZ ( 1 1 0 0 0 0)
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
celldm(1)= 5.82603 celldm(2)= 0.00000 celldm(3)= 1.14207
@ -77,9 +83,9 @@
a(3) = ( 0.0000 0.0000 1.1421 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.5774 -0.0000 )
b(1) = ( 1.0000 0.5774 0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 -0.0000 0.8756 )
b(3) = ( 0.0000 0.0000 0.8756 )
Atoms inside the unit cell:
@ -90,7 +96,7 @@
1 Mg 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 B 10.8110 tau( 2) = ( -0.00000 0.57735 0.57103 )
3 B 10.8110 tau( 3) = ( 0.50000 0.28868 0.57103 )
25 Sym.Ops. (with q -> -q+G )
@ -141,22 +147,21 @@
Generated by new atomic code, or converted to UPF format
Using radial grid of 157 points, 1 beta functions with:
l(1) = 0
EPW : 0.07s CPU 0.07s WALL
EPW : 0.06s CPU 0.07s WALL
EPW : 0.11s CPU 0.11s WALL
EPW : 0.08s CPU 0.09s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 3 x 3 x 3 electronic grid
-------------------------------------------------------------------
Spin CASE ( default = unpolarized )
Initializing Wannier90
Initial Wannier projections
( 0.33333 0.66667 0.50000) : l = 1 mr = 1
( 0.66667 0.33333 0.50000) : l = 1 mr = 1
( 0.50000 1.00000 0.50000) : l = 0 mr = 1
@ -168,95 +173,55 @@
- Number of excluded bands is ( 0)
- Number of wannier functions is ( 5)
- All guiding functions are given
Reading data about k-point neighbours
- All neighbours are found
AMN
k points = 27 in 1 pools
1 of 27 on ionode
2 of 27 on ionode
3 of 27 on ionode
4 of 27 on ionode
5 of 27 on ionode
6 of 27 on ionode
7 of 27 on ionode
8 of 27 on ionode
9 of 27 on ionode
10 of 27 on ionode
11 of 27 on ionode
12 of 27 on ionode
13 of 27 on ionode
14 of 27 on ionode
15 of 27 on ionode
16 of 27 on ionode
17 of 27 on ionode
18 of 27 on ionode
19 of 27 on ionode
20 of 27 on ionode
21 of 27 on ionode
22 of 27 on ionode
23 of 27 on ionode
24 of 27 on ionode
25 of 27 on ionode
26 of 27 on ionode
27 of 27 on ionode
k points = 27 in 4 pools
1 of 7 on ionode
2 of 7 on ionode
3 of 7 on ionode
4 of 7 on ionode
5 of 7 on ionode
6 of 7 on ionode
7 of 7 on ionode
AMN calculated
MMN
k points = 27 in 1 pools
1 of 27 on ionode
2 of 27 on ionode
3 of 27 on ionode
4 of 27 on ionode
5 of 27 on ionode
6 of 27 on ionode
7 of 27 on ionode
8 of 27 on ionode
9 of 27 on ionode
10 of 27 on ionode
11 of 27 on ionode
12 of 27 on ionode
13 of 27 on ionode
14 of 27 on ionode
15 of 27 on ionode
16 of 27 on ionode
17 of 27 on ionode
18 of 27 on ionode
19 of 27 on ionode
20 of 27 on ionode
21 of 27 on ionode
22 of 27 on ionode
23 of 27 on ionode
24 of 27 on ionode
25 of 27 on ionode
26 of 27 on ionode
27 of 27 on ionode
k points = 27 in 4 pools
1 of 7 on ionode
2 of 7 on ionode
3 of 7 on ionode
4 of 7 on ionode
5 of 7 on ionode
6 of 7 on ionode
7 of 7 on ionode
MMN calculated
Running Wannier90
Wannier Function centers (cartesian, alat) and spreads (ang):
( -0.00000 0.57735 0.38316) : 1.77659
( 0.50000 0.28868 0.38315) : 1.77661
( 0.00000 0.86603 0.66488) : 1.07401
( -0.25000 0.43301 0.66488) : 1.07401
( 0.25000 0.43301 0.66488) : 1.07401
-------------------------------------------------------------------
WANNIER : 4.62s CPU 4.65s WALL ( 1 calls)
WANNIER : 0.98s CPU 1.10s WALL ( 1 calls)
-------------------------------------------------------------------
Dipole matrix elements calculated
Calculating kgmap
Progress kgmap: ########################################
kmaps : 0.70s CPU 0.72s WALL ( 1 calls)
kmaps : 0.01s CPU 0.10s WALL ( 1 calls)
Symmetries of Bravais lattice: 24
Symmetries of crystal: 24
@ -267,12 +232,12 @@
Symmetries of small group of q: 24
in addition sym. q -> -q+G:
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Imposing acoustic sum rule on the dynamical matrix
q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )
@ -281,12 +246,12 @@
===================================================================
Symmetries of small group of q: 12
Number of q in the star = 2
List of q in the star:
1 0.000000000 0.000000000 0.291867841
2 0.000000000 0.000000000 -0.291867841
q( 2 ) = ( 0.0000000 0.0000000 0.2918678 )
q( 3 ) = ( 0.0000000 0.0000000 -0.2918678 )
@ -296,7 +261,7 @@
===================================================================
Symmetries of small group of q: 4
Number of q in the star = 6
List of q in the star:
1 0.000000000 0.384900179 0.000000000
@ -305,7 +270,7 @@
4 0.000000000 -0.384900179 0.000000000
5 -0.333333333 -0.192450090 0.000000000
6 0.333333333 -0.192450090 0.000000000
q( 4 ) = ( 0.0000000 0.3849002 0.0000000 )
q( 5 ) = ( 0.3333333 0.1924501 0.0000000 )
q( 6 ) = ( -0.3333333 0.1924501 0.0000000 )
@ -319,7 +284,7 @@
===================================================================
Symmetries of small group of q: 2
Number of q in the star = 12
List of q in the star:
1 0.000000000 0.384900179 0.291867841
@ -334,7 +299,7 @@
10 -0.333333333 -0.192450090 -0.291867841
11 0.333333333 0.192450090 -0.291867841
12 -0.333333333 0.192450090 -0.291867841
q( 10 ) = ( 0.0000000 0.3849002 0.2918678 )
q( 11 ) = ( 0.0000000 0.3849002 -0.2918678 )
q( 12 ) = ( 0.3333333 0.1924501 0.2918678 )
@ -354,12 +319,12 @@
===================================================================
Symmetries of small group of q: 12
Number of q in the star = 2
List of q in the star:
1 0.333333333 0.577350269 0.000000000
2 -0.333333333 -0.577350269 0.000000000
q( 22 ) = ( 0.3333333 0.5773503 0.0000000 )
q( 23 ) = ( -0.3333333 -0.5773503 0.0000000 )
@ -369,14 +334,14 @@
===================================================================
Symmetries of small group of q: 6
Number of q in the star = 4
List of q in the star:
1 0.333333333 0.577350269 0.291867841
2 0.333333333 -0.577350269 -0.291867841
3 -0.333333333 -0.577350269 -0.291867841
4 -0.333333333 0.577350269 0.291867841
q( 24 ) = ( 0.3333333 0.5773503 0.2918678 )
q( 25 ) = ( 0.3333333 -0.5773503 -0.2918678 )
q( 26 ) = ( -0.3333333 -0.5773503 -0.2918678 )
@ -388,36 +353,30 @@
The .epb files have been correctly written
Band disentanglement is used: nbndsub = 5
Band disentanglement is used: nbndsub = 5
Use zone-centred Wigner-Seitz cells
Number of WS vectors for electrons 39
Number of WS vectors for phonons 39
Number of WS vectors for electron-phonon 39
Maximum number of cores for efficient parallelization 351
Results may improve by using use_ws == .true.
Results may improve by using use_ws == .TRUE.
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 46Mb
VmPeak = 317Mb
Memory usage: VmHWM = 187Mb
VmPeak = 2739Mb
===================================================================
Using uniform q-mesh: 6 6 6
Size of q point mesh for interpolation: 216
Using uniform MP k-mesh: 6 6 6
Size of k point mesh for interpolation: 56
Max number of k points per pool: 56
Max number of k points per pool: 14
Fermi energy coarse grid = 8.175432 eV
Fermi energy coarse grid = 8.175424 eV
Fermi energy is calculated from the fine k-mesh: Ef = 7.664497 eV
Fermi energy is calculated from the fine k-mesh: Ef = 7.664494 eV
Warning: check if difference with Fermi level fine grid makes sense
@ -427,28 +386,28 @@
ibndmax = 5 ebndmax = 1.152
Number of ep-matrix elements per pool : 6300 ~= 49.22 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 1575 ~= 12.30 Kb (@ 8 bytes/ DP)
Nr. of irreducible k-points on the uniform grid: 28
Finished writing .ikmap file
Finish writing .ikmap file
Finished mapping k+sign*q onto the fine irreducibe k-mesh
Finish mapping k+sign*q onto the fine irreducibe k-mesh
Nr irreducible k-points within the Fermi shell = 28 out of 28
Progression iq (fine) = 100/ 216
Progression iq (fine) = 200/ 216
Fermi level (eV) = 0.766449682987715D+01
DOS(states/spin/eV/Unit Cell) = 0.913425062442885D+00
Fermi level (eV) = 0.766449353764914D+01
DOS(states/spin/eV/Unit Cell) = 0.913405553522066D+00
Electron smearing (eV) = 0.100000000000000D+00
Fermi window (eV) = 0.200000000000000D+02
Finished writing .ephmat files
Finish writing .ephmat files
===================================================================
Memory usage: VmHWM = 46Mb
VmPeak = 317Mb
Memory usage: VmHWM = 187Mb
VmPeak = 2739Mb
===================================================================
@ -457,10 +416,10 @@
===================================================================
Finish reading .freq file
Finish reading .freq file
Fermi level (eV) = 7.6644968299E+00
DOS(states/spin/eV/Unit Cell) = 9.1342506244E-01
Fermi level (eV) = 7.6644935376E+00
DOS(states/spin/eV/Unit Cell) = 9.1340555352E-01
Electron smearing (eV) = 1.0000000000E-01
Fermi window (eV) = 2.0000000000E+01
Nr irreducible k-points within the Fermi shell = 28 out of 28
@ -479,85 +438,99 @@
Start reading .ephmat files
Finish reading .ephmat files
Finish reading .ephmat files
lambda_max = 126.3632787 lambda_k_max = 3.2077041
lambda_max = 126.3434855 lambda_k_max = 3.2075160
Electron-phonon coupling strength = 0.8715788
Finish reading a2f file
Electron-phonon coupling strength = 0.8715945
Estimated Allen-Dynes Tc = 26.4177675 K for muc = 0.16000
Estimated Allen-Dynes Tc = 26.418478 K for muc = 0.16000
Estimated BCS superconducting gap = 0.004007 eV
Estimated BCS superconducting gap = 0.0040067 eV
temp( 1) = 15.00000 K
temp( 1) = 15.00000 K
Solve isotropic Eliashberg equations on imaginary-axis
Total number of frequency points nsiw ( 1 ) = 62
Total number of frequency points nsiw( 1) = 62
Cutoff frequency wscut = 0.5076
iter = 1 error = 2.5322786302E+00 Znormi(1) = 1.8425565148E+00 Deltai(1) = 4.4511260663E-03
iter = 2 error = 7.6350592879E-02 Znormi(1) = 1.8420086250E+00 Deltai(1) = 4.6843298933E-03
iter = 3 error = 4.5214453227E-02 Znormi(1) = 1.8407880676E+00 Deltai(1) = 4.9302785068E-03
iter = 4 error = 3.4114375040E-02 Znormi(1) = 1.8396470531E+00 Deltai(1) = 5.1142664860E-03
iter = 5 error = 5.1084767499E-02 Znormi(1) = 1.8380345292E+00 Deltai(1) = 5.3737355707E-03
iter = 6 error = 3.1593313230E-02 Znormi(1) = 1.8369970920E+00 Deltai(1) = 5.5352742655E-03
iter = 7 error = 3.2735364530E-03 Znormi(1) = 1.8371188436E+00 Deltai(1) = 5.5172615930E-03
Convergence was reached in nsiter = 7
iter ethr znormi [eV] deltai [eV]
1 2.532284E+00 1.842572E+00 4.451254E-03
2 7.635173E-02 1.842024E+00 4.684469E-03
3 4.521648E-02 1.840803E+00 4.930434E-03
4 3.432847E-02 1.839655E+00 5.115617E-03
5 7.509900E-02 1.837200E+00 5.505591E-03
6 1.982707E-03 1.837167E+00 5.512147E-03
Convergence was reached in nsiter = 6
iaxis_imag : 0.00s CPU 0.00s WALL ( 1 calls)
Pade approximant of isotropic Eliashberg equations from imaginary-axis to real-axis
Cutoff frequency wscut = 0.5000
pade = 50 error = 1.3406540098E+00 Re[Znorm(1)] = 1.8386808671E+00 Re[Delta(1)] = 5.5339372998E-03
raxis_pade : 0.01s CPU 0.01s WALL ( 1 calls)
pade Re[znorm] [eV] Re[delta] [eV]
56 1.839004E+00 5.528811E-03
Convergence was reached for N = 56 Pade approximants
raxis_pade : 0.01s CPU 0.17s WALL ( 1 calls)
Analytic continuation of isotropic Eliashberg equations from imaginary-axis to real-axis
Total number of frequency points nsw = 2000
Cutoff frequency wscut = 0.5000
iter = 1 error = 1.0626740068E-01 Re[Znorm(1)] = 1.8388939127E+00 Re[Delta(1)] = 5.5362867549E-03
iter = 2 error = 1.6520911174E-02 Re[Znorm(1)] = 1.8388939165E+00 Re[Delta(1)] = 5.5362867458E-03
iter = 3 error = 9.7445084331E-03 Re[Znorm(1)] = 1.8388939179E+00 Re[Delta(1)] = 5.5362867426E-03
Convergence was reached in nsiter = 3
iter ethr Re[znorm] [eV] Re[delta] [eV]
1 1.776621E-01 1.838933E+00 5.532747E-03
2 5.121711E-02 1.838933E+00 5.532747E-03
3 2.663700E-02 1.838933E+00 5.532747E-03
4 1.252312E-02 1.838933E+00 5.532747E-03
5 1.124589E-02 1.838933E+00 5.532747E-03
6 5.274505E-03 1.838933E+00 5.532747E-03
Convergence was reached in nsiter = 6
raxis_acon : 1.34s CPU 1.34s WALL ( 1 calls)
raxis_acon : 1.30s CPU 1.38s WALL ( 1 calls)
itemp = 1 total cpu time : 1.4 secs
itemp = 1 total cpu time : 1.6 secs
Unfolding on the coarse grid
elphon_wrap : 46.20s CPU 46.89s WALL ( 1 calls)
elphon_wrap : 9.19s CPU 10.22s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 0.38s CPU 0.38s WALL ( 28 calls)
set_drhoc : 0.15s CPU 0.15s WALL ( 28 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.00s CPU 0.00s WALL ( 2 calls)
Electron-Phonon interpolation
ephwann : 0.71s CPU 0.73s WALL ( 1 calls)
ep-interp : 0.56s CPU 0.57s WALL ( 216 calls)
ephwann : 0.44s CPU 3.06s WALL ( 1 calls)
ep-interp : 0.31s CPU 2.73s WALL ( 216 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 ( 243 calls)
ep: step 2 : 0.04s CPU 0.04s WALL ( 243 calls)
ep: step 2 : 0.04s CPU 0.18s WALL ( 243 calls)
DynW2B : 0.01s CPU 0.01s WALL ( 216 calls)
HamW2B : 0.09s CPU 0.09s WALL ( 12152 calls)
ephW2Bp : 0.08s CPU 0.09s WALL ( 216 calls)
HamW2B : 0.03s CPU 0.03s WALL ( 3038 calls)
ephW2Bp : 0.05s CPU 0.07s WALL ( 216 calls)
ephW2B : 0.02s CPU 0.02s WALL ( 1512 calls)
ELIASHBERG : 66.16s CPU 66.17s WALL ( 1 calls)
ELIASHBERG : 35.47s CPU 35.85s WALL ( 1 calls)
Total program execution
EPW : 1m57.80s CPU 1m58.56s WALL
EPW : 46.15s CPU 50.32s 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)
In addition, since you have used the following functionalities, please cite:
eliashberg :: E. R. Margine and F. Giustino, Phys. Rev. B 87, 024505 (2013)

294
test-suite/epw_super/benchmark.out.git.inp=epw2.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.1.0 starts on 2Apr2019 at 14:20: 5
Program EPW v.5.2.0 starts on 22Apr2020 at 18: 3:19
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -37,24 +37,29 @@
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:
./MgB2.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PZ ( 1 1 0 0 0 0)
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 379 379 151 6657 6657 1631
Reading collected, re-writing distributed wavefunctions
--
@ -65,7 +70,8 @@
number of atomic types = 2
kinetic-energy cut-off = 40.0000 Ry
charge density cut-off = 160.0000 Ry
Exchange-correlation = PZ ( 1 1 0 0 0 0)
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
celldm(1)= 5.82603 celldm(2)= 0.00000 celldm(3)= 1.14207
@ -77,9 +83,9 @@
a(3) = ( 0.0000 0.0000 1.1421 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.5774 -0.0000 )
b(1) = ( 1.0000 0.5774 0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 -0.0000 0.8756 )
b(3) = ( 0.0000 0.0000 0.8756 )
Atoms inside the unit cell:
@ -90,7 +96,7 @@
1 Mg 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 B 10.8110 tau( 2) = ( -0.00000 0.57735 0.57103 )
3 B 10.8110 tau( 3) = ( 0.50000 0.28868 0.57103 )
25 Sym.Ops. (with q -> -q+G )
@ -143,20 +149,19 @@
l(1) = 0
EPW : 0.07s CPU 0.07s WALL
EPW : 0.11s CPU 0.11s WALL
EPW : 0.08s CPU 0.09s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 3 x 3 x 3 electronic grid
-------------------------------------------------------------------
Spin CASE ( default = unpolarized )
Initializing Wannier90
Initial Wannier projections
( 0.33333 0.66667 0.50000) : l = 1 mr = 1
( 0.66667 0.33333 0.50000) : l = 1 mr = 1
( 0.50000 1.00000 0.50000) : l = 0 mr = 1
@ -168,95 +173,55 @@
- Number of excluded bands is ( 0)
- Number of wannier functions is ( 5)
- All guiding functions are given
Reading data about k-point neighbours
- All neighbours are found
AMN
k points = 27 in 1 pools
1 of 27 on ionode
2 of 27 on ionode
3 of 27 on ionode
4 of 27 on ionode
5 of 27 on ionode
6 of 27 on ionode
7 of 27 on ionode
8 of 27 on ionode
9 of 27 on ionode
10 of 27 on ionode
11 of 27 on ionode
12 of 27 on ionode
13 of 27 on ionode
14 of 27 on ionode
15 of 27 on ionode
16 of 27 on ionode
17 of 27 on ionode
18 of 27 on ionode
19 of 27 on ionode
20 of 27 on ionode
21 of 27 on ionode
22 of 27 on ionode
23 of 27 on ionode
24 of 27 on ionode
25 of 27 on ionode
26 of 27 on ionode
27 of 27 on ionode
k points = 27 in 4 pools
1 of 7 on ionode
2 of 7 on ionode
3 of 7 on ionode
4 of 7 on ionode
5 of 7 on ionode
6 of 7 on ionode
7 of 7 on ionode
AMN calculated
MMN
k points = 27 in 1 pools
1 of 27 on ionode
2 of 27 on ionode
3 of 27 on ionode
4 of 27 on ionode
5 of 27 on ionode
6 of 27 on ionode
7 of 27 on ionode
8 of 27 on ionode
9 of 27 on ionode
10 of 27 on ionode
11 of 27 on ionode
12 of 27 on ionode
13 of 27 on ionode
14 of 27 on ionode
15 of 27 on ionode
16 of 27 on ionode
17 of 27 on ionode
18 of 27 on ionode
19 of 27 on ionode
20 of 27 on ionode
21 of 27 on ionode
22 of 27 on ionode
23 of 27 on ionode
24 of 27 on ionode
25 of 27 on ionode
26 of 27 on ionode
27 of 27 on ionode
k points = 27 in 4 pools
1 of 7 on ionode
2 of 7 on ionode
3 of 7 on ionode
4 of 7 on ionode
5 of 7 on ionode
6 of 7 on ionode
7 of 7 on ionode
MMN calculated
Running Wannier90
Wannier Function centers (cartesian, alat) and spreads (ang):
( -0.00000 0.57735 0.38316) : 1.77659
( 0.50000 0.28868 0.38315) : 1.77661
( 0.00000 0.86603 0.66488) : 1.07401
( -0.25000 0.43301 0.66488) : 1.07401
( 0.25000 0.43301 0.66488) : 1.07401
-------------------------------------------------------------------
WANNIER : 4.69s CPU 4.70s WALL ( 1 calls)
WANNIER : 0.96s CPU 1.10s WALL ( 1 calls)
-------------------------------------------------------------------
Dipole matrix elements calculated
Calculating kgmap
Progress kgmap: ########################################
kmaps : 0.74s CPU 0.76s WALL ( 1 calls)
kmaps : 0.02s CPU 0.11s WALL ( 1 calls)
Symmetries of Bravais lattice: 24
Symmetries of crystal: 24
@ -267,12 +232,12 @@
Symmetries of small group of q: 24
in addition sym. q -> -q+G:
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Imposing acoustic sum rule on the dynamical matrix
q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )
@ -281,12 +246,12 @@
===================================================================
Symmetries of small group of q: 12
Number of q in the star = 2
List of q in the star:
1 0.000000000 0.000000000 0.291867841
2 0.000000000 0.000000000 -0.291867841
q( 2 ) = ( 0.0000000 0.0000000 0.2918678 )
q( 3 ) = ( 0.0000000 0.0000000 -0.2918678 )
@ -296,7 +261,7 @@
===================================================================
Symmetries of small group of q: 4
Number of q in the star = 6
List of q in the star:
1 0.000000000 0.384900179 0.000000000
@ -305,7 +270,7 @@
4 0.000000000 -0.384900179 0.000000000
5 -0.333333333 -0.192450090 0.000000000
6 0.333333333 -0.192450090 0.000000000
q( 4 ) = ( 0.0000000 0.3849002 0.0000000 )
q( 5 ) = ( 0.3333333 0.1924501 0.0000000 )
q( 6 ) = ( -0.3333333 0.1924501 0.0000000 )
@ -319,7 +284,7 @@
===================================================================
Symmetries of small group of q: 2
Number of q in the star = 12
List of q in the star:
1 0.000000000 0.384900179 0.291867841
@ -334,7 +299,7 @@
10 -0.333333333 -0.192450090 -0.291867841
11 0.333333333 0.192450090 -0.291867841
12 -0.333333333 0.192450090 -0.291867841
q( 10 ) = ( 0.0000000 0.3849002 0.2918678 )
q( 11 ) = ( 0.0000000 0.3849002 -0.2918678 )
q( 12 ) = ( 0.3333333 0.1924501 0.2918678 )
@ -354,12 +319,12 @@
===================================================================
Symmetries of small group of q: 12
Number of q in the star = 2
List of q in the star:
1 0.333333333 0.577350269 0.000000000
2 -0.333333333 -0.577350269 0.000000000
q( 22 ) = ( 0.3333333 0.5773503 0.0000000 )
q( 23 ) = ( -0.3333333 -0.5773503 0.0000000 )
@ -369,14 +334,14 @@
===================================================================
Symmetries of small group of q: 6
Number of q in the star = 4
List of q in the star:
1 0.333333333 0.577350269 0.291867841
2 0.333333333 -0.577350269 -0.291867841
3 -0.333333333 -0.577350269 -0.291867841
4 -0.333333333 0.577350269 0.291867841
q( 24 ) = ( 0.3333333 0.5773503 0.2918678 )
q( 25 ) = ( 0.3333333 -0.5773503 -0.2918678 )
q( 26 ) = ( -0.3333333 -0.5773503 -0.2918678 )
@ -388,36 +353,30 @@
The .epb files have been correctly written
Band disentanglement is used: nbndsub = 5
Band disentanglement is used: nbndsub = 5
Use zone-centred Wigner-Seitz cells
Number of WS vectors for electrons 39
Number of WS vectors for phonons 39
Number of WS vectors for electron-phonon 39
Maximum number of cores for efficient parallelization 351
Results may improve by using use_ws == .true.
Results may improve by using use_ws == .TRUE.
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 46Mb
VmPeak = 317Mb
Memory usage: VmHWM = 187Mb
VmPeak = 2741Mb
===================================================================
Using uniform q-mesh: 6 6 6
Size of q point mesh for interpolation: 216
Using uniform MP k-mesh: 6 6 6
Size of k point mesh for interpolation: 56
Max number of k points per pool: 56
Max number of k points per pool: 14
Fermi energy coarse grid = 8.175432 eV
Fermi energy coarse grid = 8.175424 eV
Fermi energy is calculated from the fine k-mesh: Ef = 7.664497 eV
Fermi energy is calculated from the fine k-mesh: Ef = 7.664494 eV
Warning: check if difference with Fermi level fine grid makes sense
@ -427,28 +386,28 @@
ibndmax = 5 ebndmax = 1.152
Number of ep-matrix elements per pool : 6300 ~= 49.22 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 1575 ~= 12.30 Kb (@ 8 bytes/ DP)
Nr. of irreducible k-points on the uniform grid: 28
Finished writing .ikmap file
Finish writing .ikmap file
Finished mapping k+sign*q onto the fine irreducibe k-mesh
Finish mapping k+sign*q onto the fine irreducibe k-mesh
Nr irreducible k-points within the Fermi shell = 28 out of 28
Progression iq (fine) = 100/ 216
Progression iq (fine) = 200/ 216
Fermi level (eV) = 0.766449682987715D+01
DOS(states/spin/eV/Unit Cell) = 0.913425062442885D+00
Fermi level (eV) = 0.766449353764914D+01
DOS(states/spin/eV/Unit Cell) = 0.913405553522066D+00
Electron smearing (eV) = 0.100000000000000D+00
Fermi window (eV) = 0.200000000000000D+02
Finished writing .ephmat files
Finish writing .ephmat files
===================================================================
Memory usage: VmHWM = 46Mb
VmPeak = 317Mb
Memory usage: VmHWM = 187Mb
VmPeak = 2741Mb
===================================================================
@ -457,10 +416,10 @@
===================================================================
Finish reading .freq file
Finish reading .freq file
Fermi level (eV) = 7.6644968299E+00
DOS(states/spin/eV/Unit Cell) = 9.1342506244E-01
Fermi level (eV) = 7.6644935376E+00
DOS(states/spin/eV/Unit Cell) = 9.1340555352E-01
Electron smearing (eV) = 1.0000000000E-01
Fermi window (eV) = 2.0000000000E+01
Nr irreducible k-points within the Fermi shell = 28 out of 28
@ -479,76 +438,85 @@
Start reading .ephmat files
Finish reading .ephmat files
Finish reading .ephmat files
lambda_max = 126.3632787 lambda_k_max = 3.2077041
lambda_max = 126.3434855 lambda_k_max = 3.2075160
Electron-phonon coupling strength = 0.8715788
Electron-phonon coupling strength = 0.8715945
Estimated Allen-Dynes Tc = 26.4177675 K for muc = 0.16000
Estimated Allen-Dynes Tc = 26.418478 K for muc = 0.16000
Estimated BCS superconducting gap = 0.0040067 eV
Estimated BCS superconducting gap = 0.004007 eV
temp( 1) = 15.0000 K
Solve anisotropic Eliashberg equations on imaginary-axis
Total number of frequency points nsiw ( 1 ) = 62
temp( 1) = 15.00000 K
Solve anisotropic Eliashberg equations on imaginary-axis
Total number of frequency points nsiw( 1) = 62
Cutoff frequency wscut = 0.5076
Size of allocated memory per pool : ~= 0.1503 Gb
iter = 1 relerr = 2.3226492868E+00 abserr = 3.7868513576E-03 Znormi(1) = 1.8425204688E+00 Deltai(1) = 5.1023202661E-03
iter = 2 relerr = 1.0382603327E-01 abserr = 1.7988573589E-04 Znormi(1) = 1.8384556112E+00 Deltai(1) = 5.7837080994E-03
iter = 3 relerr = 1.1297818883E-01 abserr = 2.1742639777E-04 Znormi(1) = 1.8328771909E+00 Deltai(1) = 6.5988531261E-03
iter = 4 relerr = 5.8057795415E-02 abserr = 1.1861891489E-04 Znormi(1) = 1.8301075444E+00 Deltai(1) = 6.9874927977E-03
iter = 5 relerr = 1.2326147270E-01 abserr = 2.8723921843E-04 Znormi(1) = 1.8231761313E+00 Deltai(1) = 7.8813440013E-03
iter = 6 relerr = 3.4567302130E-02 abserr = 8.3423187212E-05 Znormi(1) = 1.8212407162E+00 Deltai(1) = 8.1187946214E-03
iter = 7 relerr = 6.0357210983E-03 abserr = 1.4649424186E-05 Znormi(1) = 1.8210144596E+00 Deltai(1) = 8.1526876837E-03
Convergence was reached in nsiter = 7
iaxis_imag : 40.14s CPU 40.17s WALL ( 1 calls)
Size of allocated memory per pool: ~= 0.0379 Gb
iter ethr znormi [eV] deltai [eV]
1 2.322662E+00 1.842536E+00 5.102442E-03
2 1.038232E-01 1.838471E+00 5.783815E-03
3 1.129767E-01 1.832892E+00 6.598959E-03
4 9.053421E-02 1.828362E+00 7.224373E-03
5 1.667338E-01 1.817887E+00 8.462105E-03
6 8.965492E-02 1.823386E+00 7.866204E-03
7 1.229623E-02 1.822724E+00 7.942702E-03
8 4.777273E-03 1.822459E+00 7.977932E-03
Convergence was reached in nsiter = 8
iaxis_imag : 15.15s CPU 15.24s WALL ( 1 calls)
Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis
Cutoff frequency wscut = 0.5000
pade = 56 error = 1.3492023744E+00 Re[Znorm(1)] = 1.6759787082E+00 Re[Delta(1)] = 7.5379615438E-03
raxis_pade : 0.16s CPU 0.16s WALL ( 1 calls)
itemp = 1 total cpu time : 40.33 secs
pade Re[znorm] [eV] Re[delta] [eV]
56 1.677439E+00 7.376686E-03
Convergence was reached for N = 56 Pade approximants
raxis_pade : 0.06s CPU 0.08s WALL ( 1 calls)
itemp = 1 total cpu time : 15.32 secs
Unfolding on the coarse grid
elphon_wrap : 46.97s CPU 47.68s WALL ( 1 calls)
elphon_wrap : 9.21s CPU 10.24s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 0.38s CPU 0.39s WALL ( 28 calls)
set_drhoc : 0.15s CPU 0.15s WALL ( 28 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.00s CPU 0.00s WALL ( 2 calls)
Electron-Phonon interpolation
ephwann : 0.70s CPU 0.74s WALL ( 1 calls)
ep-interp : 0.55s CPU 0.57s WALL ( 216 calls)
ephwann : 0.46s CPU 3.05s WALL ( 1 calls)
ep-interp : 0.33s CPU 2.73s WALL ( 216 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 ( 243 calls)
ep: step 2 : 0.04s CPU 0.04s WALL ( 243 calls)
ep: step 2 : 0.04s CPU 0.18s WALL ( 243 calls)
DynW2B : 0.01s CPU 0.01s WALL ( 216 calls)
HamW2B : 0.09s CPU 0.09s WALL ( 12152 calls)
ephW2Bp : 0.08s CPU 0.08s WALL ( 216 calls)
HamW2B : 0.03s CPU 0.03s WALL ( 3038 calls)
ephW2Bp : 0.05s CPU 0.06s WALL ( 216 calls)
ephW2B : 0.02s CPU 0.02s WALL ( 1512 calls)
ELIASHBERG : 105.19s CPU 105.24s WALL ( 1 calls)
ELIASHBERG : 49.40s CPU 49.62s WALL ( 1 calls)
Total program execution
EPW : 2m37.66s CPU 2m38.47s WALL
EPW : 1m 0.12s CPU 1m 4.09s 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)
In addition, since you have used the following functionalities, please cite:
eliashberg :: E. R. Margine and F. Giustino, Phys. Rev. B 87, 024505 (2013)

8
test-suite/epw_super/epw1.in
View File

@ -77,11 +77,3 @@
nqf2 = 6
nqf3 = 6
/
6 cartesian
0.000000000 0.000000000 0.000000000
0.000000000 0.000000000 0.291867841
0.000000000 0.384900179 0.000000000
0.000000000 0.384900179 0.291867841
0.333333333 0.577350269 0.000000000
0.333333333 0.577350269 0.291867841

8
test-suite/epw_super/epw2.in
View File

@ -74,11 +74,3 @@
nqf2 = 6
nqf3 = 6
/
6 cartesian
0.000000000 0.000000000 0.000000000
0.000000000 0.000000000 0.291867841
0.000000000 0.384900179 0.000000000
0.000000000 0.384900179 0.291867841
0.333333333 0.577350269 0.000000000
0.333333333 0.577350269 0.291867841

9450
test-suite/epw_trev/benchmark.out.git.inp=epw1.in.args=3
View File

File diff suppressed because it is too large Load Diff

5
test-suite/epw_trev/epw1.in
View File

@ -51,8 +51,3 @@
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000
-0.333333333333 0.333333333333 -0.333333333333
0.000000000000 0.666666666667 0.000000000000
0.666666666667 0.000000000000 0.666666666667

552
test-suite/epw_trev_paw/benchmark.out.git.inp=epw1.in.args=3
View File

@ -1,5 +1,3 @@
TACC: Starting up job 694598
TACC: Starting parallel tasks...
``:oss/
`.+s+. .+ys--yh+ `./ss+.
@ -29,7 +27,7 @@ TACC: Starting parallel tasks...
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 25Mar2020 at 1:29:47
Program EPW v.5.2.0 starts on 22Apr2020 at 18: 7: 1
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -39,9 +37,10 @@ TACC: Starting parallel tasks...
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:
@ -162,9 +161,9 @@ TACC: Starting parallel tasks...
l(4) = 1
Q(r) pseudized with 0 coefficients
EPW : 0.76s CPU 0.88s WALL
EPW : 0.73s CPU 0.75s WALL
EPW : 0.82s CPU 0.94s WALL
EPW : 0.79s CPU 0.81s WALL
-------------------------------------------------------------------
Wannierization on 3 x 3 x 3 electronic grid
@ -193,66 +192,26 @@ TACC: Starting parallel tasks...
- All neighbours are found
AMN
k points = 27 in 1 pools
1 of 27 on ionode
2 of 27 on ionode
3 of 27 on ionode
4 of 27 on ionode
5 of 27 on ionode
6 of 27 on ionode
7 of 27 on ionode
8 of 27 on ionode
9 of 27 on ionode
10 of 27 on ionode
11 of 27 on ionode
12 of 27 on ionode
13 of 27 on ionode
14 of 27 on ionode
15 of 27 on ionode
16 of 27 on ionode
17 of 27 on ionode
18 of 27 on ionode
19 of 27 on ionode
20 of 27 on ionode
21 of 27 on ionode
22 of 27 on ionode
23 of 27 on ionode
24 of 27 on ionode
25 of 27 on ionode
26 of 27 on ionode
27 of 27 on ionode
k points = 27 in 4 pools
1 of 7 on ionode
2 of 7 on ionode
3 of 7 on ionode
4 of 7 on ionode
5 of 7 on ionode
6 of 7 on ionode
7 of 7 on ionode
AMN calculated
MMN
k points = 27 in 1 pools
1 of 27 on ionode
2 of 27 on ionode
3 of 27 on ionode
4 of 27 on ionode
5 of 27 on ionode
6 of 27 on ionode
7 of 27 on ionode
8 of 27 on ionode
9 of 27 on ionode
10 of 27 on ionode
11 of 27 on ionode
12 of 27 on ionode
13 of 27 on ionode
14 of 27 on ionode
15 of 27 on ionode
16 of 27 on ionode
17 of 27 on ionode
18 of 27 on ionode
19 of 27 on ionode
20 of 27 on ionode
21 of 27 on ionode
22 of 27 on ionode
23 of 27 on ionode
24 of 27 on ionode
25 of 27 on ionode
26 of 27 on ionode
27 of 27 on ionode
k points = 27 in 4 pools
1 of 7 on ionode
2 of 7 on ionode
3 of 7 on ionode
4 of 7 on ionode
5 of 7 on ionode
6 of 7 on ionode
7 of 7 on ionode
MMN calculated
Running Wannier90
@ -265,7 +224,7 @@ TACC: Starting parallel tasks...
( -0.16229 -0.16229 0.16229) : 0.87713
-------------------------------------------------------------------
WANNIER : 0.81s CPU 0.92s WALL ( 1 calls)
WANNIER : 0.36s CPU 0.42s WALL ( 1 calls)
-------------------------------------------------------------------
Calculating kgmap
@ -398,8 +357,8 @@ TACC: Starting parallel tasks...
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
===================================================================
Memory usage: VmHWM = 136Mb
VmPeak = 2054Mb
Memory usage: VmHWM = 181Mb
VmPeak = 2729Mb
===================================================================
Using q-mesh file: pathq.dat
@ -409,9 +368,9 @@ TACC: Starting parallel tasks...
Size of k point mesh for interpolation: 2
Max number of k points per pool: 2
Fermi energy coarse grid = 9.552123 eV
Fermi energy coarse grid = 9.552131 eV
Fermi energy is calculated from the fine k-mesh: Ef = 9.594218 eV
Fermi energy is calculated from the fine k-mesh: Ef = 9.594226 eV
===================================================================
@ -428,60 +387,60 @@ TACC: Starting parallel tasks...
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 0.2769127020E+03
2 2 2 9.5521 9.5521 0.0000 0.2769127020E+03
2 2 3 9.5521 9.5521 0.0000 0.2769127020E+03
2 2 4 9.5521 9.5521 98.7486 0.1127850863E+03
2 2 5 9.5521 9.5521 98.7486 0.1127850863E+03
2 2 6 9.5521 9.5521 98.7486 0.1127850863E+03
2 3 1 9.5521 9.5521 0.0000 0.2769127020E+03
2 3 2 9.5521 9.5521 0.0000 0.2769127020E+03
2 3 3 9.5521 9.5521 0.0000 0.2769127020E+03
2 3 4 9.5521 9.5521 98.7486 0.1127850863E+03
2 3 5 9.5521 9.5521 98.7486 0.1127850863E+03
2 3 6 9.5521 9.5521 98.7486 0.1127850863E+03
2 4 1 9.5521 9.5521 0.0000 0.2769127020E+03
2 4 2 9.5521 9.5521 0.0000 0.2769127020E+03
2 4 3 9.5521 9.5521 0.0000 0.2769127020E+03
2 4 4 9.5521 9.5521 98.7486 0.1127850863E+03
2 4 5 9.5521 9.5521 98.7486 0.1127850863E+03
2 4 6 9.5521 9.5521 98.7486 0.1127850863E+03
3 2 1 9.5521 9.5521 0.0000 0.2741125605E+03
3 2 2 9.5521 9.5521 0.0000 0.2741125605E+03
3 2 3 9.5521 9.5521 0.0000 0.2741125605E+03
3 2 4 9.5521 9.5521 98.7486 0.1127850500E+03
3 2 5 9.5521 9.5521 98.7486 0.1127850500E+03
3 2 6 9.5521 9.5521 98.7486 0.1127850500E+03
3 3 1 9.5521 9.5521 0.0000 0.2741125605E+03
3 3 2 9.5521 9.5521 0.0000 0.2741125605E+03
3 3 3 9.5521 9.5521 0.0000 0.2741125605E+03
3 3 4 9.5521 9.5521 98.7486 0.1127850500E+03
3 3 5 9.5521 9.5521 98.7486 0.1127850500E+03
3 3 6 9.5521 9.5521 98.7486 0.1127850500E+03
3 4 1 9.5521 9.5521 0.0000 0.2741125605E+03
3 4 2 9.5521 9.5521 0.0000 0.2741125605E+03
3 4 3 9.5521 9.5521 0.0000 0.2741125605E+03
3 4 4 9.5521 9.5521 98.7486 0.1127850500E+03
3 4 5 9.5521 9.5521 98.7486 0.1127850500E+03
3 4 6 9.5521 9.5521 98.7486 0.1127850500E+03
4 2 1 9.5521 9.5521 0.0000 0.2748971435E+03
4 2 2 9.5521 9.5521 0.0000 0.2748971435E+03
4 2 3 9.5521 9.5521 0.0000 0.2748971435E+03
4 2 4 9.5521 9.5521 98.7486 0.1127850725E+03
4 2 5 9.5521 9.5521 98.7486 0.1127850725E+03
4 2 6 9.5521 9.5521 98.7486 0.1127850725E+03
4 3 1 9.5521 9.5521 0.0000 0.2748971435E+03
4 3 2 9.5521 9.5521 0.0000 0.2748971435E+03
4 3 3 9.5521 9.5521 0.0000 0.2748971435E+03
4 3 4 9.5521 9.5521 98.7486 0.1127850725E+03
4 3 5 9.5521 9.5521 98.7486 0.1127850725E+03
4 3 6 9.5521 9.5521 98.7486 0.1127850725E+03
4 4 1 9.5521 9.5521 0.0000 0.2748971435E+03
4 4 2 9.5521 9.5521 0.0000 0.2748971435E+03
4 4 3 9.5521 9.5521 0.0000 0.2748971435E+03
4 4 4 9.5521 9.5521 98.7486 0.1127850725E+03
4 4 5 9.5521 9.5521 98.7486 0.1127850725E+03
4 4 6 9.5521 9.5521 98.7486 0.1127850725E+03
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
------------------------------------------------------------------------------
Electron-phonon vertex |g| (meV)
@ -490,60 +449,60 @@ TACC: Starting parallel tasks...
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 28.0078 0.3155704428E+02
2 2 2 9.5521 3.3283 28.0078 0.3155704428E+02
2 2 3 9.5521 3.3283 61.6002 0.8858701117E+02
2 2 4 9.5521 3.3283 95.1496 0.7560715261E+02
2 2 5 9.5521 3.3283 95.1496 0.7560715261E+02
2 2 6 9.5521 3.3283 108.2090 0.1238618212E+03
2 3 1 9.5521 8.6945 28.0078 0.3155704428E+02
2 3 2 9.5521 8.6945 28.0078 0.3155704428E+02
2 3 3 9.5521 8.6945 61.6002 0.8858701117E+02
2 3 4 9.5521 8.6945 95.1496 0.7560715261E+02
2 3 5 9.5521 8.6945 95.1496 0.7560715261E+02
2 3 6 9.5521 8.6945 108.2090 0.1238618212E+03
2 4 1 9.5521 8.6945 28.0078 0.3155704428E+02
2 4 2 9.5521 8.6945 28.0078 0.3155704428E+02
2 4 3 9.5521 8.6945 61.6002 0.8858701117E+02
2 4 4 9.5521 8.6945 95.1496 0.7560715261E+02
2 4 5 9.5521 8.6945 95.1496 0.7560715261E+02
2 4 6 9.5521 8.6945 108.2090 0.1238618212E+03
3 2 1 9.5521 3.3283 28.0078 0.2570528109E+02
3 2 2 9.5521 3.3283 28.0078 0.2570528109E+02
3 2 3 9.5521 3.3283 61.6002 0.1226061451E+03
3 2 4 9.5521 3.3283 95.1496 0.1223172104E+03
3 2 5 9.5521 3.3283 95.1496 0.1223172104E+03
3 2 6 9.5521 3.3283 108.2090 0.1483349625E+03
3 3 1 9.5521 8.6945 28.0078 0.2570528109E+02
3 3 2 9.5521 8.6945 28.0078 0.2570528109E+02
3 3 3 9.5521 8.6945 61.6002 0.1226061451E+03
3 3 4 9.5521 8.6945 95.1496 0.1223172104E+03
3 3 5 9.5521 8.6945 95.1496 0.1223172104E+03
3 3 6 9.5521 8.6945 108.2090 0.1483349625E+03
3 4 1 9.5521 8.6945 28.0078 0.2570528109E+02
3 4 2 9.5521 8.6945 28.0078 0.2570528109E+02
3 4 3 9.5521 8.6945 61.6002 0.1226061451E+03
3 4 4 9.5521 8.6945 95.1496 0.1223172104E+03
3 4 5 9.5521 8.6945 95.1496 0.1223172104E+03
3 4 6 9.5521 8.6945 108.2090 0.1483349625E+03
4 2 1 9.5521 3.3283 28.0078 0.2570527889E+02
4 2 2 9.5521 3.3283 28.0078 0.2570527889E+02
4 2 3 9.5521 3.3283 61.6002 0.1226061116E+03
4 2 4 9.5521 3.3283 95.1496 0.1223172109E+03
4 2 5 9.5521 3.3283 95.1496 0.1223172109E+03
4 2 6 9.5521 3.3283 108.2090 0.1483349729E+03
4 3 1 9.5521 8.6945 28.0078 0.2570527889E+02
4 3 2 9.5521 8.6945 28.0078 0.2570527889E+02
4 3 3 9.5521 8.6945 61.6002 0.1226061116E+03
4 3 4 9.5521 8.6945 95.1496 0.1223172109E+03
4 3 5 9.5521 8.6945 95.1496 0.1223172109E+03
4 3 6 9.5521 8.6945 108.2090 0.1483349729E+03
4 4 1 9.5521 8.6945 28.0078 0.2570527889E+02
4 4 2 9.5521 8.6945 28.0078 0.2570527889E+02
4 4 3 9.5521 8.6945 61.6002 0.1226061116E+03
4 4 4 9.5521 8.6945 95.1496 0.1223172109E+03
4 4 5 9.5521 8.6945 95.1496 0.1223172109E+03
4 4 6 9.5521 8.6945 108.2090 0.1483349729E+03
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
------------------------------------------------------------------------------
Electron-phonon vertex |g| (meV)
@ -552,60 +511,60 @@ TACC: Starting parallel tasks...
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 40.1112 0.3838770772E+02
2 2 2 9.5521 4.4517 40.1112 0.3838770772E+02
2 2 3 9.5521 4.4517 61.4227 0.2949046791E+02
2 2 4 9.5521 4.4517 94.0750 0.1194892096E+03
2 2 5 9.5521 4.4517 94.0750 0.1194892096E+03
2 2 6 9.5521 4.4517 107.7452 0.4911916777E+02
2 3 1 9.5521 6.9129 40.1112 0.3838770772E+02
2 3 2 9.5521 6.9129 40.1112 0.3838770772E+02
2 3 3 9.5521 6.9129 61.4227 0.2949046791E+02
2 3 4 9.5521 6.9129 94.0750 0.1194892096E+03
2 3 5 9.5521 6.9129 94.0750 0.1194892096E+03
2 3 6 9.5521 6.9129 107.7452 0.4911916777E+02
2 4 1 9.5521 6.9129 40.1112 0.3838770772E+02
2 4 2 9.5521 6.9129 40.1112 0.3838770772E+02
2 4 3 9.5521 6.9129 61.4227 0.2949046791E+02
2 4 4 9.5521 6.9129 94.0750 0.1194892096E+03
2 4 5 9.5521 6.9129 94.0750 0.1194892096E+03
2 4 6 9.5521 6.9129 107.7452 0.4911916777E+02
3 2 1 9.5521 4.4517 40.1112 0.1146912985E+02
3 2 2 9.5521 4.4517 40.1112 0.1146912985E+02
3 2 3 9.5521 4.4517 61.4227 0.1252587701E+03
3 2 4 9.5521 4.4517 94.0750 0.7205465009E+02
3 2 5 9.5521 4.4517 94.0750 0.7205465009E+02
3 2 6 9.5521 4.4517 107.7452 0.1675717595E+03
3 3 1 9.5521 6.9129 40.1112 0.1146912985E+02
3 3 2 9.5521 6.9129 40.1112 0.1146912985E+02
3 3 3 9.5521 6.9129 61.4227 0.1252587701E+03
3 3 4 9.5521 6.9129 94.0750 0.7205465009E+02
3 3 5 9.5521 6.9129 94.0750 0.7205465009E+02
3 3 6 9.5521 6.9129 107.7452 0.1675717595E+03
3 4 1 9.5521 6.9129 40.1112 0.1146912985E+02
3 4 2 9.5521 6.9129 40.1112 0.1146912985E+02
3 4 3 9.5521 6.9129 61.4227 0.1252587701E+03
3 4 4 9.5521 6.9129 94.0750 0.7205465009E+02
3 4 5 9.5521 6.9129 94.0750 0.7205465009E+02
3 4 6 9.5521 6.9129 107.7452 0.1675717595E+03
4 2 1 9.5521 4.4517 40.1112 0.1146912472E+02
4 2 2 9.5521 4.4517 40.1112 0.1146912472E+02
4 2 3 9.5521 4.4517 61.4227 0.1252587405E+03
4 2 4 9.5521 4.4517 94.0750 0.7205467251E+02
4 2 5 9.5521 4.4517 94.0750 0.7205467251E+02
4 2 6 9.5521 4.4517 107.7452 0.1675719645E+03
4 3 1 9.5521 6.9129 40.1112 0.1146912472E+02
4 3 2 9.5521 6.9129 40.1112 0.1146912472E+02
4 3 3 9.5521 6.9129 61.4227 0.1252587405E+03
4 3 4 9.5521 6.9129 94.0750 0.7205467251E+02
4 3 5 9.5521 6.9129 94.0750 0.7205467251E+02
4 3 6 9.5521 6.9129 107.7452 0.1675719645E+03
4 4 1 9.5521 6.9129 40.1112 0.1146912472E+02
4 4 2 9.5521 6.9129 40.1112 0.1146912472E+02
4 4 3 9.5521 6.9129 61.4227 0.1252587405E+03
4 4 4 9.5521 6.9129 94.0750 0.7205467251E+02
4 4 5 9.5521 6.9129 94.0750 0.7205467251E+02
4 4 6 9.5521 6.9129 107.7452 0.1675719645E+03
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
------------------------------------------------------------------------------
Electron-phonon vertex |g| (meV)
@ -614,103 +573,102 @@ TACC: Starting parallel tasks...
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 40.9168 0.6102912982E+02
2 2 2 9.5521 2.4565 57.4580 0.5307648244E+02
2 2 3 9.5521 2.4565 65.7166 0.1108127663E+03
2 2 4 9.5521 2.4565 87.7726 0.6611102997E+02
2 2 5 9.5521 2.4565 91.2066 0.2265804111E+01
2 2 6 9.5521 2.4565 102.6718 0.1271723421E+03
2 3 1 9.5521 3.8751 40.9168 0.6102912982E+02
2 3 2 9.5521 3.8751 57.4580 0.5307648244E+02
2 3 3 9.5521 3.8751 65.7166 0.1108127663E+03
2 3 4 9.5521 3.8751 87.7726 0.6611102997E+02
2 3 5 9.5521 3.8751 91.2066 0.2265804111E+01
2 3 6 9.5521 3.8751 102.6718 0.1271723421E+03
2 4 1 9.5521 7.3519 40.9168 0.6102912982E+02
2 4 2 9.5521 7.3519 57.4580 0.5307648244E+02
2 4 3 9.5521 7.3519 65.7166 0.1108127663E+03
2 4 4 9.5521 7.3519 87.7726 0.6611102997E+02
2 4 5 9.5521 7.3519 91.2066 0.2265804111E+01
2 4 6 9.5521 7.3519 102.6718 0.1271723421E+03
3 2 1 9.5521 2.4565 40.9168 0.1689539758E+02
3 2 2 9.5521 2.4565 57.4580 0.4414671054E+02
3 2 3 9.5521 2.4565 65.7166 0.1091846971E+03
3 2 4 9.5521 2.4565 87.7726 0.5560889061E+02
3 2 5 9.5521 2.4565 91.2066 0.9114112015E+02
3 2 6 9.5521 2.4565 102.6718 0.3705635430E+02
3 3 1 9.5521 3.8751 40.9168 0.1689539758E+02
3 3 2 9.5521 3.8751 57.4580 0.4414671054E+02
3 3 3 9.5521 3.8751 65.7166 0.1091846971E+03
3 3 4 9.5521 3.8751 87.7726 0.5560889061E+02
3 3 5 9.5521 3.8751 91.2066 0.9114112015E+02
3 3 6 9.5521 3.8751 102.6718 0.3705635430E+02
3 4 1 9.5521 7.3519 40.9168 0.1689539758E+02
3 4 2 9.5521 7.3519 57.4580 0.4414671054E+02
3 4 3 9.5521 7.3519 65.7166 0.1091846971E+03
3 4 4 9.5521 7.3519 87.7726 0.5560889061E+02
3 4 5 9.5521 7.3519 91.2066 0.9114112015E+02
3 4 6 9.5521 7.3519 102.6718 0.3705635430E+02
4 2 1 9.5521 2.4565 40.9168 0.5100480954E+02
4 2 2 9.5521 2.4565 57.4580 0.3006227308E+02
4 2 3 9.5521 2.4565 65.7166 0.1422356006E+03
4 2 4 9.5521 2.4565 87.7726 0.1104177877E+02
4 2 5 9.5521 2.4565 91.2066 0.1060031631E+03
4 2 6 9.5521 2.4565 102.6718 0.1332330562E+03
4 3 1 9.5521 3.8751 40.9168 0.5100480954E+02
4 3 2 9.5521 3.8751 57.4580 0.3006227308E+02
4 3 3 9.5521 3.8751 65.7166 0.1422356006E+03
4 3 4 9.5521 3.8751 87.7726 0.1104177877E+02
4 3 5 9.5521 3.8751 91.2066 0.1060031631E+03
4 3 6 9.5521 3.8751 102.6718 0.1332330562E+03
4 4 1 9.5521 7.3519 40.9168 0.5100480954E+02
4 4 2 9.5521 7.3519 57.4580 0.3006227308E+02
4 4 3 9.5521 7.3519 65.7166 0.1422356006E+03
4 4 4 9.5521 7.3519 87.7726 0.1104177877E+02
4 4 5 9.5521 7.3519 91.2066 0.1060031631E+03
4 4 6 9.5521 7.3519 102.6718 0.1332330562E+03
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
------------------------------------------------------------------------------
===================================================================
Memory usage: VmHWM = 139Mb
VmPeak = 2078Mb
Memory usage: VmHWM = 183Mb
VmPeak = 2753Mb
===================================================================
Unfolding on the coarse grid
dvanqq2 : 0.30s CPU 0.31s WALL ( 27 calls)
elphon_wrap : 9.32s CPU 11.09s WALL ( 1 calls)
dvanqq2 : 0.08s CPU 0.08s WALL ( 27 calls)
elphon_wrap : 4.54s CPU 5.18s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 1.05s CPU 1.05s WALL ( 28 calls)
set_drhoc : 1.01s CPU 1.01s WALL ( 28 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.20s CPU 0.20s WALL ( 2 calls)
newdq2 : 0.64s CPU 0.67s WALL ( 142 calls)
dvanqq2 : 0.30s CPU 0.31s WALL ( 27 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)
Electron-Phonon interpolation
ephwann : 0.74s CPU 0.95s WALL ( 1 calls)
ep-interp : 0.02s CPU 0.02s WALL ( 4 calls)
ephwann : 0.69s CPU 0.92s WALL ( 1 calls)
ep-interp : 0.01s CPU 0.01s 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 : 0.06s CPU 0.17s WALL ( 162 calls)
ep: step 2 : 0.04s CPU 0.16s WALL ( 162 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 4 calls)
HamW2B : 0.00s CPU 0.00s WALL ( 15 calls)
ephW2Bp : 0.01s CPU 0.02s WALL ( 4 calls)
ephW2Bp : 0.00s CPU 0.00s 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 : 11.69s CPU 13.90s WALL
EPW : 6.38s CPU 7.34s WALL
Please consider citing:
S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
TACC: Shutdown complete. Exiting.

5
test-suite/epw_trev_paw/epw1.in
View File

@ -53,8 +53,3 @@
nq2 = 3
nq3 = 3
/
4
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
-0.333333333333333E+00 0.333333333333333E+00 -0.333333333333333E+00
0.000000000000000E+00 0.666666666666667E+00 0.000000000000000E+00
0.666666666666667E+00 0.000000000000000E+00 0.666666666666667E+00

625
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.5.1.0 starts on 18Jul2019 at 11:28:25
Program EPW v.5.2.0 starts on 22Apr2020 at 18: 7:35
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:
./sic.save/
IMPORTANT: XC functional enforced from input :
@ -51,14 +54,15 @@
Please, verify this is what you really want
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 283 283 97 3119 3119 645
Check: negative core charge= -0.000002
Reading collected, re-writing distributed wavefunctions
--
@ -94,7 +98,7 @@
site n. atom mass positions (a_0 units)
1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
25 Sym.Ops. (with q -> -q+G )
@ -154,22 +158,21 @@
l(4) = 1
Q(r) pseudized with 0 coefficients
EPW : 0.55s CPU 0.59s WALL
EPW : 0.49s CPU 0.50s WALL
EPW : 0.65s CPU 0.69s WALL
EPW : 0.53s CPU 0.54s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 3 x 3 x 3 electronic grid
-------------------------------------------------------------------
Spin CASE ( default = unpolarized )
Initializing Wannier90
Initial Wannier projections
( 0.00000 0.00000 0.00000) : l = -3 mr = 1
( 0.00000 0.00000 0.00000) : l = -3 mr = 2
( 0.00000 0.00000 0.00000) : l = -3 mr = 3
@ -180,91 +183,51 @@
- Number of excluded bands is ( 0)
- Number of wannier functions is ( 4)
- All guiding functions are given
Reading data about k-point neighbours
- All neighbours are found
AMN
k points = 27 in 1 pools
1 of 27 on ionode
2 of 27 on ionode
3 of 27 on ionode
4 of 27 on ionode
5 of 27 on ionode
6 of 27 on ionode
7 of 27 on ionode
8 of 27 on ionode
9 of 27 on ionode
10 of 27 on ionode
11 of 27 on ionode
12 of 27 on ionode
13 of 27 on ionode
14 of 27 on ionode
15 of 27 on ionode
16 of 27 on ionode
17 of 27 on ionode
18 of 27 on ionode
19 of 27 on ionode
20 of 27 on ionode
21 of 27 on ionode
22 of 27 on ionode
23 of 27 on ionode
24 of 27 on ionode
25 of 27 on ionode
26 of 27 on ionode
27 of 27 on ionode
k points = 27 in 4 pools
1 of 7 on ionode
2 of 7 on ionode
3 of 7 on ionode
4 of 7 on ionode
5 of 7 on ionode
6 of 7 on ionode
7 of 7 on ionode
AMN calculated
MMN
k points = 27 in 1 pools
1 of 27 on ionode
2 of 27 on ionode
3 of 27 on ionode
4 of 27 on ionode
5 of 27 on ionode
6 of 27 on ionode
7 of 27 on ionode
8 of 27 on ionode
9 of 27 on ionode
10 of 27 on ionode
11 of 27 on ionode
12 of 27 on ionode
13 of 27 on ionode
14 of 27 on ionode
15 of 27 on ionode
16 of 27 on ionode
17 of 27 on ionode
18 of 27 on ionode
19 of 27 on ionode
20 of 27 on ionode
21 of 27 on ionode
22 of 27 on ionode
23 of 27 on ionode
24 of 27 on ionode
25 of 27 on ionode
26 of 27 on ionode
27 of 27 on ionode
k points = 27 in 4 pools
1 of 7 on ionode
2 of 7 on ionode
3 of 7 on ionode
4 of 7 on ionode
5 of 7 on ionode
6 of 7 on ionode
7 of 7 on ionode
MMN calculated
Running Wannier90
Wannier Function centers (cartesian, alat) and spreads (ang):
( 0.16227 0.16227 0.16227) : 0.87291
( 0.16227 -0.16227 -0.16227) : 0.87291
( -0.16227 0.16227 -0.16227) : 0.87291
( -0.16227 -0.16227 0.16227) : 0.87291
( 0.16207 0.16207 0.16207) : 0.87436
( 0.16207 -0.16207 -0.16207) : 0.87436
( -0.16207 0.16207 -0.16207) : 0.87436
( -0.16207 -0.16207 0.16207) : 0.87436
-------------------------------------------------------------------
WANNIER : 2.16s CPU 2.17s WALL ( 1 calls)
WANNIER : 0.38s CPU 0.43s WALL ( 1 calls)
-------------------------------------------------------------------
Calculating kgmap
Progress kgmap: ########################################
kmaps : 0.20s CPU 0.21s WALL ( 1 calls)
kmaps : 0.00s CPU 0.04s WALL ( 1 calls)
Symmetries of Bravais lattice: 48
Symmetries of crystal: 24
@ -275,13 +238,13 @@
Symmetries of small group of q: 24
in addition sym. q -> -q+G:
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Imposing acoustic sum rule on the dynamical matrix
Read dielectric tensor and effective charges
q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )
@ -290,7 +253,7 @@
===================================================================
Symmetries of small group of q: 6
Number of q in the star = 4
List of q in the star:
1 -0.333333333 0.333333333 -0.333333333
@ -302,9 +265,9 @@
2 -0.333333333 -0.333333333 -0.333333333
3 -0.333333333 0.333333333 0.333333333
4 0.333333333 0.333333333 -0.333333333
q( 2 ) = ( -0.3333333 0.3333333 -0.3333333 )
q( 3 ) = ( 0.3333333 -0.3333333 0.3333333 )
q( 4 ) = ( 0.3333333 0.3333333 0.3333333 )
q( 5 ) = ( -0.3333333 -0.3333333 -0.3333333 )
@ -319,7 +282,7 @@
===================================================================
Symmetries of small group of q: 4
Number of q in the star = 6
List of q in the star:
1 0.000000000 0.666666667 0.000000000
@ -328,7 +291,7 @@
4 0.666666667 0.000000000 0.000000000
5 0.000000000 -0.666666667 0.000000000
6 0.000000000 0.000000000 0.666666667
q( 10 ) = ( 0.0000000 0.6666667 0.0000000 )
q( 11 ) = ( 0.0000000 0.0000000 -0.6666667 )
q( 12 ) = ( -0.6666667 0.0000000 0.0000000 )
@ -342,7 +305,7 @@
===================================================================
Symmetries of small group of q: 2
Number of q in the star = 12
List of q in the star:
1 0.666666667 0.000000000 0.666666667
@ -357,7 +320,7 @@
10 0.666666667 0.000000000 -0.666666667
11 0.000000000 0.666666667 0.666666667
12 0.000000000 0.666666667 -0.666666667
q( 16 ) = ( 0.6666667 0.0000000 0.6666667 )
q( 17 ) = ( -0.6666667 0.0000000 -0.6666667 )
q( 18 ) = ( 0.6666667 -0.6666667 0.0000000 )
@ -391,8 +354,8 @@
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
===================================================================
Memory usage: VmHWM = 32Mb
VmPeak = 304Mb
Memory usage: VmHWM = 177Mb
VmPeak = 2727Mb
===================================================================
Using q-mesh file: pathq.dat
@ -402,12 +365,10 @@
Size of k point mesh for interpolation: 2
Max number of k points per pool: 2
Fermi energy coarse grid = 0.000000 eV
Fermi energy coarse grid = 9.515979 eV
Fermi energy is calculated from the fine k-mesh: Ef = 9.558074 eV
Warning: check if difference with Fermi level fine grid makes sense
===================================================================
ibndmin = 2 ebndmin = 0.699
@ -423,60 +384,60 @@
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 0.7105156944E+02
2 2 2 9.5160 9.5160 0.0000 0.7105156944E+02
2 2 3 9.5160 9.5160 0.0000 0.7105156944E+02
2 2 4 9.5160 9.5160 97.7200 0.1133830465E+03
2 2 5 9.5160 9.5160 97.7200 0.1133830465E+03
2 2 6 9.5160 9.5160 97.7200 0.1133830465E+03
2 3 1 9.5160 9.5160 0.0000 0.7105156944E+02
2 3 2 9.5160 9.5160 0.0000 0.7105156944E+02
2 3 3 9.5160 9.5160 0.0000 0.7105156944E+02
2 3 4 9.5160 9.5160 97.7200 0.1133830465E+03
2 3 5 9.5160 9.5160 97.7200 0.1133830465E+03
2 3 6 9.5160 9.5160 97.7200 0.1133830465E+03
2 4 1 9.5160 9.5160 0.0000 0.7105156944E+02
2 4 2 9.5160 9.5160 0.0000 0.7105156944E+02
2 4 3 9.5160 9.5160 0.0000 0.7105156944E+02
2 4 4 9.5160 9.5160 97.7200 0.1133830465E+03
2 4 5 9.5160 9.5160 97.7200 0.1133830465E+03
2 4 6 9.5160 9.5160 97.7200 0.1133830465E+03
3 2 1 9.5160 9.5160 0.0000 0.7105156944E+02
3 2 2 9.5160 9.5160 0.0000 0.7105156944E+02
3 2 3 9.5160 9.5160 0.0000 0.7105156944E+02
3 2 4 9.5160 9.5160 97.7200 0.1133830465E+03
3 2 5 9.5160 9.5160 97.7200 0.1133830465E+03
3 2 6 9.5160 9.5160 97.7200 0.1133830465E+03
3 3 1 9.5160 9.5160 0.0000 0.7105156944E+02
3 3 2 9.5160 9.5160 0.0000 0.7105156944E+02
3 3 3 9.5160 9.5160 0.0000 0.7105156944E+02
3 3 4 9.5160 9.5160 97.7200 0.1133830465E+03
3 3 5 9.5160 9.5160 97.7200 0.1133830465E+03
3 3 6 9.5160 9.5160 97.7200 0.1133830465E+03
3 4 1 9.5160 9.5160 0.0000 0.7105156944E+02
3 4 2 9.5160 9.5160 0.0000 0.7105156944E+02
3 4 3 9.5160 9.5160 0.0000 0.7105156944E+02
3 4 4 9.5160 9.5160 97.7200 0.1133830465E+03
3 4 5 9.5160 9.5160 97.7200 0.1133830465E+03
3 4 6 9.5160 9.5160 97.7200 0.1133830465E+03
4 2 1 9.5160 9.5160 0.0000 0.7105156944E+02
4 2 2 9.5160 9.5160 0.0000 0.7105156944E+02
4 2 3 9.5160 9.5160 0.0000 0.7105156944E+02
4 2 4 9.5160 9.5160 97.7200 0.1133830465E+03
4 2 5 9.5160 9.5160 97.7200 0.1133830465E+03
4 2 6 9.5160 9.5160 97.7200 0.1133830465E+03
4 3 1 9.5160 9.5160 0.0000 0.7105156944E+02
4 3 2 9.5160 9.5160 0.0000 0.7105156944E+02
4 3 3 9.5160 9.5160 0.0000 0.7105156944E+02
4 3 4 9.5160 9.5160 97.7200 0.1133830465E+03
4 3 5 9.5160 9.5160 97.7200 0.1133830465E+03
4 3 6 9.5160 9.5160 97.7200 0.1133830465E+03
4 4 1 9.5160 9.5160 0.0000 0.7105156944E+02
4 4 2 9.5160 9.5160 0.0000 0.7105156944E+02
4 4 3 9.5160 9.5160 0.0000 0.7105156944E+02
4 4 4 9.5160 9.5160 97.7200 0.1133830465E+03
4 4 5 9.5160 9.5160 97.7200 0.1133830465E+03
4 4 6 9.5160 9.5160 97.7200 0.1133830465E+03
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
------------------------------------------------------------------------------
Electron-phonon vertex |g| (meV)
@ -485,60 +446,60 @@
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 0.2652520458E+02
2 2 2 9.5160 3.3222 29.0824 0.2652520458E+02
2 2 3 9.5160 3.3222 62.4456 0.1230957038E+03
2 2 4 9.5160 3.3222 94.9622 0.1220076049E+03
2 2 5 9.5160 3.3222 94.9622 0.1220076049E+03
2 2 6 9.5160 3.3222 109.8472 0.1427516895E+03
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2 4 2 9.5160 8.6634 29.0824 0.2652520458E+02
2 4 3 9.5160 8.6634 62.4456 0.1230957038E+03
2 4 4 9.5160 8.6634 94.9622 0.1220076049E+03
2 4 5 9.5160 8.6634 94.9622 0.1220076049E+03
2 4 6 9.5160 8.6634 109.8472 0.1427516895E+03
3 2 1 9.5160 3.3222 29.0824 0.2870864899E+02
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3 4 4 9.5160 8.6634 94.9622 0.1020432439E+03
3 4 5 9.5160 8.6634 94.9622 0.1020432439E+03
3 4 6 9.5160 8.6634 109.8472 0.1358284440E+03
4 2 1 9.5160 3.3222 29.0824 0.2870864899E+02
4 2 2 9.5160 3.3222 29.0824 0.2870864899E+02
4 2 3 9.5160 3.3222 62.4456 0.1120403959E+03
4 2 4 9.5160 3.3222 94.9622 0.1020432439E+03
4 2 5 9.5160 3.3222 94.9622 0.1020432439E+03
4 2 6 9.5160 3.3222 109.8472 0.1358284440E+03
4 3 1 9.5160 8.6634 29.0824 0.2870864899E+02
4 3 2 9.5160 8.6634 29.0824 0.2870864899E+02
4 3 3 9.5160 8.6634 62.4456 0.1120403959E+03
4 3 4 9.5160 8.6634 94.9622 0.1020432439E+03
4 3 5 9.5160 8.6634 94.9622 0.1020432439E+03
4 3 6 9.5160 8.6634 109.8472 0.1358284440E+03
4 4 1 9.5160 8.6634 29.0824 0.2870864899E+02
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4 4 5 9.5160 8.6634 94.9622 0.1020432439E+03
4 4 6 9.5160 8.6634 109.8472 0.1358284440E+03
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
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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
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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
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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
------------------------------------------------------------------------------
Electron-phonon vertex |g| (meV)
@ -547,60 +508,60 @@
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 0.2503203409E+02
2 2 2 9.5160 4.4527 40.9402 0.2503203409E+02
2 2 3 9.5160 4.4527 62.8224 0.1038382681E+03
2 2 4 9.5160 4.4527 94.4487 0.9178196864E+02
2 2 5 9.5160 4.4527 94.4487 0.9178196864E+02
2 2 6 9.5160 4.4527 109.8467 0.1301973057E+03
2 3 1 9.5160 6.8890 40.9402 0.2503203409E+02
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2 3 4 9.5160 6.8890 94.4487 0.9178196864E+02
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2 3 6 9.5160 6.8890 109.8467 0.1301973057E+03
2 4 1 9.5160 6.8890 40.9402 0.2503203409E+02
2 4 2 9.5160 6.8890 40.9402 0.2503203409E+02
2 4 3 9.5160 6.8890 62.8224 0.1038382681E+03
2 4 4 9.5160 6.8890 94.4487 0.9178196864E+02
2 4 5 9.5160 6.8890 94.4487 0.9178196864E+02
2 4 6 9.5160 6.8890 109.8467 0.1301973057E+03
3 2 1 9.5160 4.4527 40.9402 0.2618277177E+02
3 2 2 9.5160 4.4527 40.9402 0.2618277177E+02
3 2 3 9.5160 4.4527 62.8224 0.1111840682E+03
3 2 4 9.5160 4.4527 94.4487 0.8996260816E+02
3 2 5 9.5160 4.4527 94.4487 0.8996260816E+02
3 2 6 9.5160 4.4527 109.8467 0.1387681792E+03
3 3 1 9.5160 6.8890 40.9402 0.2618277177E+02
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3 3 3 9.5160 6.8890 62.8224 0.1111840682E+03
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3 4 3 9.5160 6.8890 62.8224 0.1111840682E+03
3 4 4 9.5160 6.8890 94.4487 0.8996260816E+02
3 4 5 9.5160 6.8890 94.4487 0.8996260816E+02
3 4 6 9.5160 6.8890 109.8467 0.1387681792E+03
4 2 1 9.5160 4.4527 40.9402 0.2618277177E+02
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4 2 3 9.5160 4.4527 62.8224 0.1111840682E+03
4 2 4 9.5160 4.4527 94.4487 0.8996260816E+02
4 2 5 9.5160 4.4527 94.4487 0.8996260816E+02
4 2 6 9.5160 4.4527 109.8467 0.1387681792E+03
4 3 1 9.5160 6.8890 40.9402 0.2618277177E+02
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4 3 3 9.5160 6.8890 62.8224 0.1111840682E+03
4 3 4 9.5160 6.8890 94.4487 0.8996260816E+02
4 3 5 9.5160 6.8890 94.4487 0.8996260816E+02
4 3 6 9.5160 6.8890 109.8467 0.1387681792E+03
4 4 1 9.5160 6.8890 40.9402 0.2618277177E+02
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4 4 3 9.5160 6.8890 62.8224 0.1111840682E+03
4 4 4 9.5160 6.8890 94.4487 0.8996260816E+02
4 4 5 9.5160 6.8890 94.4487 0.8996260816E+02
4 4 6 9.5160 6.8890 109.8467 0.1387681792E+03
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
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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
------------------------------------------------------------------------------
Electron-phonon vertex |g| (meV)
@ -609,102 +570,102 @@
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 0.4119151265E+02
2 2 2 9.5160 2.4493 58.0377 0.4478826552E+02
2 2 3 9.5160 2.4493 65.7519 0.1231646165E+03
2 2 4 9.5160 2.4493 92.7013 0.8959337007E+02
2 2 5 9.5160 2.4493 92.9890 0.5148654876E+02
2 2 6 9.5160 2.4493 106.3386 0.1205056911E+03
2 3 1 9.5160 3.8572 42.3930 0.4119151265E+02
2 3 2 9.5160 3.8572 58.0377 0.4478826552E+02
2 3 3 9.5160 3.8572 65.7519 0.1231646165E+03
2 3 4 9.5160 3.8572 92.7013 0.8959337007E+02
2 3 5 9.5160 3.8572 92.9890 0.5148654876E+02
2 3 6 9.5160 3.8572 106.3386 0.1205056911E+03
2 4 1 9.5160 7.3262 42.3930 0.4119151265E+02
2 4 2 9.5160 7.3262 58.0377 0.4478826552E+02
2 4 3 9.5160 7.3262 65.7519 0.1231646165E+03
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2 4 6 9.5160 7.3262 106.3386 0.1205056911E+03
3 2 1 9.5160 2.4493 42.3930 0.5581128795E+02
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3 2 3 9.5160 2.4493 65.7519 0.1382234713E+03
3 2 4 9.5160 2.4493 92.7013 0.6599108425E+02
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3 2 6 9.5160 2.4493 106.3386 0.1190524613E+03
3 3 1 9.5160 3.8572 42.3930 0.5581128795E+02
3 3 2 9.5160 3.8572 58.0377 0.2765566519E+02
3 3 3 9.5160 3.8572 65.7519 0.1382234713E+03
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4 4 5 9.5160 7.3262 92.9890 0.4711678716E+02
4 4 6 9.5160 7.3262 106.3386 0.7812325717E+02
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
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2 2 6 9.5160 2.4493 106.3391 0.1326068719E+03
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2 3 6 9.5160 3.8572 106.3391 0.1326068719E+03
2 4 1 9.5160 7.3262 42.3930 0.6096243094E+02
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2 4 3 9.5160 7.3262 65.7513 0.1065811526E+03
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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
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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
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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
------------------------------------------------------------------------------
===================================================================
Memory usage: VmHWM = 32Mb
VmPeak = 308Mb
Memory usage: VmHWM = 179Mb
VmPeak = 2751Mb
===================================================================
Unfolding on the coarse grid
dvanqq2 : 0.46s CPU 0.46s WALL ( 27 calls)
elphon_wrap : 16.11s CPU 16.23s WALL ( 1 calls)
dvanqq2 : 0.08s CPU 0.08s WALL ( 27 calls)
elphon_wrap : 3.94s CPU 4.53s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 1.05s CPU 1.05s WALL ( 28 calls)
set_drhoc : 0.54s CPU 0.54s WALL ( 28 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.64s CPU 0.64s WALL ( 4 calls)
newd : 0.00s CPU 0.00s WALL ( 1 calls)
dvanqq2 : 0.46s CPU 0.46s WALL ( 27 calls)
init_us_1 : 0.14s CPU 0.14s WALL ( 2 calls)
newdq2 : 0.17s CPU 0.18s WALL ( 142 calls)
dvanqq2 : 0.08s CPU 0.08s WALL ( 27 calls)
Electron-Phonon interpolation
ephwann : 0.70s CPU 0.73s WALL ( 1 calls)
ep-interp : 0.02s CPU 0.02s WALL ( 4 calls)
ephwann : 0.68s CPU 0.92s WALL ( 1 calls)
ep-interp : 0.01s CPU 0.01s 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 : 0.05s CPU 0.05s WALL ( 162 calls)
ep: step 2 : 0.03s CPU 0.15s WALL ( 162 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 4 calls)
HamW2B : 0.00s CPU 0.00s WALL ( 15 calls)
ephW2Bp : 0.02s CPU 0.02s WALL ( 4 calls)
ephW2Bp : 0.00s CPU 0.00s 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 : 19.62s CPU 19.82s WALL
EPW : 5.52s CPU 6.42s 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)

5
test-suite/epw_trev_uspp/epw1.in
View File

@ -53,8 +53,3 @@
nq2 = 3
nq3 = 3
/
4
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
-0.333333333333333E+00 0.333333333333333E+00 -0.333333333333333E+00
0.000000000000000E+00 0.666666666666667E+00 0.000000000000000E+00
0.666666666666667E+00 0.000000000000000E+00 0.666666666666667E+00