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Merge branch 'develop' into 'mr_rism' 

# Conflicts:
#   PP/src/open_grid.f90
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giannozz 2022-06-02 07:04:59 +00:00
parent 68aa6c2e3e 01788e31ae
commit ebadfd85ec
52 changed files with 9791 additions and 15538 deletions
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4
Doc/release-notes
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@ -7,6 +7,10 @@ New in 7.1 version:
* If no explicit parallelization options -nk, -nt, -nd are provided,
pw.x will figure out suitable values for optimal, or at least, not
too bad, parallelization
* EPW:
(1) The full-bandwidth approach to the Eliashberg equations and the sparse sampling in the superconductivity module
For the full list of new features, bug fixes, and changes leading to backward incompatibility issues,
please visit the Releases page of the EPW documentation site [https://docs.epw-code.org/doc/Releases.html].
Incompatible changes in 7.1 version:
* Source files previously found in FFTXLIB/ moved to FFTXLIB/src/

41
EPW/ZG/README
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@ -1,4 +1,4 @@
Marios Zacharias [1] & Feliciano Giustino [2,3], November 2021
Marios Zacharias [1] & Feliciano Giustino [2,3], May 2022
[1] Department of Mechanical and Materials Science Engineering, Cyprus University of Technology,
P.O. Box 50329, 3603 Limassol, Cyprus
@ -26,7 +26,7 @@ Acknowledgement: We thank Hyungjun Lee, Oden Institute for Computational Enginee
Executables in ZG folder
------------------------
ZG.x ---> for generating ZG configurations
ZG.x ---> for generating ZG configurations, ZG diffuse scattering, phonon unflolding
bands_unfold.x ---> for performing band structure unfolding in supercell calculations
pp_spctrlfn.x ---> for obtaining the electron spectral function after bands_unfold.x
epsilon_Gaus.x ---> for calculating optical properties as in epsilon.x but Gaussian broadening
@ -34,13 +34,17 @@ disca.x ---> for calculating one-phonon and all-phonon inelastic scatte
pp_disca.x ---> for applying broadening and setting a resolution of scattering patterns
src/local folder ---> for post-processing. Compile them by "./compile_gfortran.sh"
---------------------------------------------------------------------------------------------------
For full instructions on how to run the exercises in the tarball "tutorial.tar.gz"
please refer to the EPW documentation site, or send an email to Marios Zacharias:
zachariasmarios@gmail.com
Links for input flags and tutorials:
https://epwdoc.gitlab.io/source/doc/InputsZG.html
https://epwdoc.gitlab.io/source/doc/TutorialZG.html
---------------------------------------------------------------------------------------------------
Instructions for the construction of the Zacharias-Giustino "ZG" displacement following
Eq. (2) of Phys. Rev. Research 2, 013357, 2020. The approach for generating the ZG-displacement
@ -84,6 +88,10 @@ STEPS for generating the "ZG-displacement" for the calculation of temperature-de
---------------------------------------------------------------------------------------
i) "ZG_conf" : Logical flag that enables the creation of the ZG-displacement.
(default .true.)
"flscf" : String for the name of the scf input file used to calculate the phonons. The
code will read information for preparing the input file of the supercell calculation.
If left empty the code will not generate the input file of the supercell calculation.
(default ' ')
"T" : Real number indicating the temperature at which the calculations will be performed.
"T" essentially defines the amplitude of the normal coordinates.
(default 0.00)
@ -94,6 +102,11 @@ STEPS for generating the "ZG-displacement" for the calculation of temperature-de
(default 0, 0, 0)
"atm_zg(1), etc.." : String describing the element of each atomic species
(default "Element")
"qhat_in" : Vector with three real entries for specifying the direction qhat
for the non-analytic part when dim1=dim2=dim3=1.
Use for example "qhat_in(1) = 0.1, qhat_in(2) =0.0, qhat_in(3) = 0.0"
to account for LO-TO splitting from the direction [1 0 0].
(default 0.1,0.1,0.1)
"synch" : Logical flag that enables the synchronization of the modes.
(default .false.)
"niters" : Integer for the number of iterations the algorithm needs to
@ -127,18 +140,32 @@ STEPS for generating the "ZG-displacement" for the calculation of temperature-de
(default .false.)
"q_external" : Logical flag that allows the use of a q-point list specified by the user in the input file.
If .false. the q-point list is specified by the supercell dimensions dim1, dim2, and dim3.
If .true. the q-point list must be provided by the user (see "qlist_AB.txt").
If .false. any q-point list after the input flags is ignored.
If .true. the q-point list must be provided by the user (or see "qlist_AB.txt").
IF ph_unfold = .true. then q_external = .true. automatically and the q-path is provided as
in a standard phonon dispersion calculation.
(default .false.)
"qlist_AB.txt" : This file contains the external q-list in crystal coordinates as in the "ZG_444.in" example,
after the input flags. It corresponds to the q-points commensurate to the supercell size.
Only one of the q-point time-reversal partners is kept for the construction of the
ZG-displacement. The calculations, for the moment, assume systems with time-reversal symmetry.
For the generation of the "qlist_AB.txt" set the q-gird in file
"example/silicon/ZG_structure/input/qlist.in" and run "../../../src/create_qlist.x < qlist.in > qlist.out".
"example/silicon/input/qlist.in" and run "../../../src/create_qlist.x < qlist.in > qlist.out".
One can modify the "create_qlist.f90" to generate a different path for consecutive q-points.
Paste the output of "qlist_AB.txt" to "ZG.in" after namelist &input. Set the flag
q_external = .true. for the code to read the list.
q_external = .true. for the code to read the list.
"ph_unfold" : Logical flag to activate phonon unfolding procedure. (default: .false.). To perform phonon
unfolding ZG_conf must be set to .false.. If ph_unfold = .true. then q_external = .true.
"flfrq" : Output file for frequencies to printed with unfolding weights (default: 'frequencies.dat')
"flweights" : Output file for unfolding weights to printed with frequncies (default: 'unfold_weights.dat')
"ng1","ng2","ng3" : Integers corresponding to the (h k l) indices of the reciprocal lattice vector g.
Increase their values to check convergence. Default is a good starting point.
(default 10,10,10)
ii) To generate the ZG-displacement run "/path_to_your_espresso/bin/ZG.x <ZG.in> ZG.out".
This generates three output files: the "equil_pos.dat", "ZG-configuration.dat" and "ZG-velocities.dat".
The first file has the equilibrium coordinates of the nuclei and the second has the optimum set of nuclear coordinates

961
EPW/ZG/src/ZG.f90
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96
EPW/ZG/src/bands_unfold.f90
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@ -131,8 +131,9 @@ PROGRAM do_bands
no_overlap=.true.
ENDIF
IF (lsym) no_overlap=.true.
IF ( npool > 1 .and..not.(lsym.or.no_overlap)) CALL errore('bands', &
IF ( npool > 1 .and. poors_man ) CALL errore('bands_unfold', &
'pools not implemented',npool)
IF ( npool > 1 .and..not.(lsym.or.no_overlap)) CALL errore('bands_unfold', &
'pools not implemented',npool)
IF ( spin_component < 1 .OR. spin_component > 2 ) &
CALL errore('bands','incorrect spin_component',1)
@ -225,7 +226,7 @@ SUBROUTINE punch_band (filband, spin_component, lsigma, no_overlap,dim1,dim2,dim
!mz_b
logical, intent(in) :: poors_man
INTEGER, intent(in) :: dim1,dim2,dim3
REAL(DP), ALLOCATABLE :: g_mz(:,:), g_mz_or(:,:)
REAL(DP), ALLOCATABLE :: g_mz(:,:)
INTEGER :: ctr,ctr2, kbnd
INTEGER :: i_mz, ig_mz, kkx, kky, kkz
REAL(DP), ALLOCATABLE :: P_mk(:,:), et_mz(:) !!,
@ -297,7 +298,7 @@ SUBROUTINE punch_band (filband, spin_component, lsigma, no_overlap,dim1,dim2,dim
CALL allocate_bec_type(nkb, nbnd, becp_mz)
!
!
IF (poors_man) ALLOCATE(P_mk(nbnd,nks))
IF (poors_man) ALLOCATE(P_mk(nbnd,nkstot))
IF (poors_man) P_mk(:,:) = 0.0d0
! mz_e
DO ik = nks1, nks2
@ -413,14 +414,10 @@ SUBROUTINE punch_band (filband, spin_component, lsigma, no_overlap,dim1,dim2,dim
!
!mz_b
call cryst_to_cart( npw, g, at, -1 ) ! here we convert them to crystal coordinates
ALLOCATE(g_mz(3,ngm),g_mz_or(3,ngm))
ALLOCATE(g_mz(3,ngm))
!
g_mz(:,:) = g(:,:) ! save reciproval lattice vectors G = m1*B1+m2*B2+m3*B3
g_mz(:,:) = g(:,:) ! save reciprocal lattice vectors G = m1*B1+m2*B2+m3*B3
!
!
!
!
!
! Calculate the poor's man spectral weights
IF ( poors_man ) THEN
IF (noncolin) ALLOCATE(evc_new(npol*npwx,nbnd)) ! to compute becp contribution PAW or ultrasof
@ -521,11 +518,12 @@ SUBROUTINE punch_band (filband, spin_component, lsigma, no_overlap,dim1,dim2,dim
ENDIF ! noncol
END DO
! Bring them back to cartesian, for the main loops
call cryst_to_cart( npw, g, bg, 1 )
call cryst_to_cart( npw, g, bg, 1 )
!
!
DEALLOCATE(psi_mz,g_mz,g_mz_or)
DEALLOCATE(psi_mz,g_mz)
ENDDO ! k-loop
!call mp_sum( P_mk, intra_bgrp_comm ) ! collect P_mk
!
!
IF (noncolin) CALL poolrecover(sigma_avg,4*nbnd,nkstot,nks)
@ -536,9 +534,9 @@ SUBROUTINE punch_band (filband, spin_component, lsigma, no_overlap,dim1,dim2,dim
OPEN (unit = 44, file = filename_mz, status = 'unknown', form = &
'formatted', iostat = ios(0))
WRITE (44, '(" &plot nbnd=",i4,", nks=",i6," /")') &
nbnd, nks
DO ik=nks1,nks2
! WRITE(*,*) "vizoula2", ik, nks1, nks2, nks1tot,nks2tot
nbnd, nks2tot-nks1tot+1
DO ik=nks1tot,nks2tot
!WRITE(*,*) "hiiii", ik, nks1, nks2, nks1tot,nks2tot
WRITE (44, '(10x,3f10.6)') dble(xk(1,ik)/dim1), dble(xk(2,ik)/dim2), dble(xk(3,ik)/dim3) !
WRITE (44,'(10f14.6)') ( et(i_mz,ik)*rytoev, i_mz = 1, nbnd) ! write the energies of the supercell E_mK
ENDDO
@ -548,18 +546,15 @@ SUBROUTINE punch_band (filband, spin_component, lsigma, no_overlap,dim1,dim2,dim
filename_mz = 'spectral_weights' // TRIM( pointer_mz ) // '.dat'
OPEN (unit = 25, file = filename_mz, status = 'unknown', form = &
'formatted', iostat = ios(0))
WRITE (25, '(" &plot nbnd=",i4,", nks=",i6," /")') nbnd
DO ik=nks1,nks2
WRITE (25, '(" &plot nbnd=",i4,", nks=",i6," /")') &
nbnd, nks2tot-nks1tot+1
DO ik=nks1tot,nks2tot
! We write the header for the output files and the new band structure
WRITE (25, '(10x,3f10.6)') dble(xk(1, ik) / dim1), dble(xk(2, ik) / dim2),&
dble(xk(3, ik) / dim3) !xk(1,ik)/dim1, xk(2,ik)/dim2, xk(3,ik)/dim3
WRITE (25,'(10f12.6)') ( P_mk(i_mz, ik), i_mz = 1, nbnd)
CLOSE(25)
ENDDO! ik
! Final sum rule
!!DO ibnd = 1, nbnd
!! WRITE(*,*) "sum_rule_completeness", sum(P_mk(ibnd,ik,:))
!!END DO
ENDDO! ik
CLOSE(25)
!
END IF ! poorsman
ENDIF
@ -884,61 +879,6 @@ SUBROUTINE punch_plottable_bands ( filband, nks1tot, nks2tot, nkstot, nbnd, &
RETURN
!
END SUBROUTINE punch_plottable_bands
!cdiagh2 copy from PHonon/PH/rigid.f90
!
subroutine cdiagh2 (n,h,ldh,e,v)
!-----------------------------------------------------------------------
!
! calculates all the eigenvalues and eigenvectors of a complex
! hermitean matrix H . On output, the matrix is unchanged
!
use kinds, only: dp
implicit none
!
! on INPUT
integer n, &! dimension of the matrix to be diagonalized
& ldh ! leading dimension of h, as declared
! in the calling pgm unit
complex(DP) h(ldh,n) ! matrix to be diagonalized
!
! on OUTPUT
real(DP) e(n) ! eigenvalues
complex(DP) v(ldh,n) ! eigenvectors (column-wise)
!
! LOCAL variables (LAPACK version)
!
integer lwork, &! aux. var.
& ILAENV, &! function which gives block size
& nb, &! block size
& info ! flag saying if the exec. of libr. routines was ok
!
real(DP), allocatable:: rwork(:)
complex(DP), allocatable:: work(:)
!
! check for the block size
!
nb = ILAENV( 1, 'ZHETRD', 'U', n, -1, -1, -1 )
if (nb.lt.1) nb=max(1,n)
if (nb.eq.1.or.nb.ge.n) then
lwork=2*n-1
else
lwork = (nb+1)*n
endif
!
! allocate workspace
!
call zcopy(n*ldh,h,1,v,1)
allocate(work (lwork))
allocate(rwork (3*n-2))
call ZHEEV('V','U',n,v,ldh,e,work,lwork,rwork,info)
call errore ('cdiagh2','info =/= 0',abs(info))
! deallocate workspace
deallocate(rwork)
deallocate(work)
!
return
end subroutine cdiagh2
!-----------------------------------------------------------------------
FUNCTION cgracsc_nc (nkb, bec1, bec2, nhm, ntyp, nh, nat, ityp, npol, upf)
!-----------------------------------------------------------------------

17
EPW/ZG/src/local/kpoints_band_str_unfold.f90
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@ -1,6 +1,6 @@
program kpoints_unfold
integer :: nk,sdim
integer :: nk,sdim1,sdim2,sdim3
! counter
integer :: i, y_n
DOUBLE PRECISION, ALLOCATABLE :: kpts_mat(:,:),v2(:), v(:)
@ -15,13 +15,6 @@ program kpoints_unfold
read(*,*) kpts_mat(i,:)
ENDDO
!
!
!
WRITE(*,*) "New high-sym kpts after Symmetry operation:"
DO i=1,nk
WRITE(*,*) kpts_mat(i,:)
ENDDO
!
!
WRITE(*,*) "Write x-positions of high-sym kpts"
ALLOCATE(v2(nk))
@ -40,12 +33,14 @@ program kpoints_unfold
v(i)=(v2(i+1)-v2(i))/step
ENDDO
v(nk)=1 ! this should be always one because is the last one
WRITE(*,*) "Supercell size ?"
read(*,*) sdim
WRITE(*,*) "Supercell size (n * m * p) ?"
read(*,*) sdim1, sdim2, sdim3
!
!
WRITE(*,*) "kpts to use for Supercell calculation:"
kpts_mat(:,:)=sdim*kpts_mat(:,:)
kpts_mat(:,1)=sdim1*kpts_mat(:,1)
kpts_mat(:,2)=sdim2*kpts_mat(:,2)
kpts_mat(:,3)=sdim3*kpts_mat(:,3)
DO i=1,nk
WRITE(*,'(3F11.6,I4)') kpts_mat(i,:), abs(nint(v(i)))
ENDDO

BIN
EPW/ZG/tutorial.tar.gz
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Binary file not shown.

40
EPW/src/bcast_epw_input.f90
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@ -31,14 +31,24 @@
etf_mem, epwwrite, epwread, nbndsub, fermi_plot, &
eps_acustic, ephwrite, epbread, nsiter, nqstep, &
nqsmear, nqf3, nqf2, nqf1, nkf3, nkf2, nkf1, &
muc, mp_mesh_q, mp_mesh_k, max_memlt, lunif, &
!!!!!
!muc, mp_mesh_q, mp_mesh_k, max_memlt, lunif, &
muc, mp_mesh_q, mp_mesh_k, max_memlt, &
!!!!!
lreal, lpolar, lpade, liso, limag, laniso, npade, &
specfun_el, specfun_ph, lifc, asr_typ, &
lscreen, scr_typ, fermi_diff, smear_rpa, &
rand_q, rand_nq, rand_nk, rand_k, pwc, phonselfen,&
!!!!!
!rand_q, rand_nq, rand_nk, rand_k, pwc, phonselfen,&
rand_q, rand_nq, rand_nk, rand_k, phonselfen, &
!!!!!
specfun_pl, cumulant, bnd_cum, iterative_bte, &
nw_specfun, nw, nswi, nswfc, nswc, nstemp, nsmear,&
wsfc, wscut, write_wfn, wmin_specfun, wmin, &
!!!!!
!nw_specfun, nw, nswi, nswfc, nswc, nstemp, nsmear,&
!wsfc, wscut, write_wfn, wmin_specfun, wmin, &
nw_specfun, nw, nswi, nstemp, nsmear, &
wscut, write_wfn, wmin_specfun, wmin, &
!!!!!
wmax_specfun, wmax, wepexst, wannierize, &
vme, longrange, shortrange, system_2d, lindabs, &
temps, tempsmin, tempsmax, delta_approx, title, &
@ -53,7 +63,11 @@
wannier_plot_supercell, wannier_plot_radius, &
fixsym, epw_no_t_rev, epw_tr, epw_nosym, epw_noinv, &
epw_crysym, bfieldx, bfieldy, bfieldz, tc_linear, &
tc_linear_solver, mob_maxfreq, mob_nfreq
!!!!!
!tc_linear_solver, mob_maxfreq, mob_nfreq
tc_linear_solver, mob_maxfreq, mob_nfreq, &
fbw, gridsamp, griddens, dos_del, muchem
!!!!!
USE elph2, ONLY : elph
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
@ -121,11 +135,17 @@
CALL mp_bcast(laniso , meta_ionode_id, world_comm)
CALL mp_bcast(tc_linear , meta_ionode_id, world_comm)
CALL mp_bcast(tc_linear_solver, meta_ionode_id, world_comm)
!!!!!
CALL mp_bcast(fbw , meta_ionode_id, world_comm)
CALL mp_bcast(gridsamp , meta_ionode_id, world_comm)
CALL mp_bcast(griddens , meta_ionode_id, world_comm)
CALL mp_bcast(dos_del , meta_ionode_id, world_comm)
CALL mp_bcast(muchem , meta_ionode_id, world_comm)
!!!!!
CALL mp_bcast(lpolar , meta_ionode_id, world_comm)
CALL mp_bcast(lifc , meta_ionode_id, world_comm)
CALL mp_bcast(lscreen , meta_ionode_id, world_comm)
CALL mp_bcast(cumulant , meta_ionode_id, world_comm)
CALL mp_bcast(lunif , meta_ionode_id, world_comm)
CALL mp_bcast(kerwrite , meta_ionode_id, world_comm)
CALL mp_bcast(kerread , meta_ionode_id, world_comm)
CALL mp_bcast(imag_read , meta_ionode_id, world_comm)
@ -187,8 +207,6 @@
CALL mp_bcast(nqf3 , meta_ionode_id, world_comm)
CALL mp_bcast(nqsmear , meta_ionode_id, world_comm)
CALL mp_bcast(nqstep , meta_ionode_id, world_comm)
CALL mp_bcast(nswfc , meta_ionode_id, world_comm)
CALL mp_bcast(nswc , meta_ionode_id, world_comm)
CALL mp_bcast(nswi , meta_ionode_id, world_comm)
CALL mp_bcast(broyden_ndim, meta_ionode_id, world_comm)
CALL mp_bcast(nstemp , meta_ionode_id, world_comm)
@ -213,8 +231,10 @@
CALL mp_bcast(eps_acustic , meta_ionode_id, world_comm)
CALL mp_bcast(degaussq , meta_ionode_id, world_comm)
CALL mp_bcast(delta_qsmear , meta_ionode_id, world_comm)
CALL mp_bcast(pwc , meta_ionode_id, world_comm)
CALL mp_bcast(wsfc , meta_ionode_id, world_comm)
!!!!!
! CALL mp_bcast(pwc , meta_ionode_id, world_comm)
! CALL mp_bcast(wsfc , meta_ionode_id, world_comm)
!!!!!
CALL mp_bcast(wscut , meta_ionode_id, world_comm)
CALL mp_bcast(broyden_beta , meta_ionode_id, world_comm)
CALL mp_bcast(tempsmin , meta_ionode_id, world_comm)

10
EPW/src/division.f90
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@ -133,7 +133,10 @@
!! @ Note:
!! If you have 19 kpts and 2 pool, this routine will return
!! lower_bnd= 1 and upper_bnd=10 for the first pool
!! lower_bnd= 1 and upper_bnd=9 for the second pool
!!!!! a comment line is replaced with another one!
! !! lower_bnd= 1 and upper_bnd=9 for the second pool
!! lower_bnd=11 and upper_bnd=19 for the second pool
!!!!!
!-----------------------------------------------------------------------
!
USE mp_global, ONLY : my_pool_id, npool
@ -194,7 +197,10 @@
!! @ Note:
!! If you have 19 kpts and 2 pool, this routine will return
!! lower_bnd= 1 and upper_bnd=10 for the first pool
!! lower_bnd= 1 and upper_bnd=9 for the second pool
!!!!! a comment line is replaced with another one!
! !! lower_bnd= 1 and upper_bnd=9 for the second pool
!! lower_bnd=11 and upper_bnd=19 for the second pool
!!!!!
!-----------------------------------------------------------------------
!
USE mp_global, ONLY : my_pool_id, npool

31
EPW/src/dvqpsi.f90
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@ -60,6 +60,8 @@
USE xc_lib, ONLY : xclib_dft_is
USE elph2, ONLY : lower_band, upper_band, ibndstart
USE constants_epw, ONLY : czero, eps12
USE Coul_cut_2D, ONLY : do_cutoff_2D
USE Coul_cut_2D_ph, ONLY : cutoff_localq
!
IMPLICIT NONE
!
@ -161,6 +163,10 @@
gu = gu0 + g(1, ig) * u1 + g(2, ig) * u2 + g(3, ig) * u3
aux1(dffts%nl(ig)) = aux1(dffts%nl(ig)) + vlocq(ig, nt) * gu * fact * gtau
ENDDO
IF (do_cutoff_2D) THEN
CALL cutoff_localq(aux1, fact, u1, u2, u3, gu0, nt, na)
ENDIF
!
ENDIF
ENDDO
!
@ -599,6 +605,7 @@
!!
!! Roxana Margine - Dec 2018: Updated based on QE 6.3
!! SP: Sept. 2019 - Cleaning
!! SP: Jan. 2022 - Addition 2D Coulomb
!!
!! HL: Mar 2020 - Parallelization over G using intra image communicator
!!
@ -620,6 +627,8 @@
USE constants_epw, ONLY : zero, czero
USE mp_images, ONLY : intra_image_comm
USE elph2, ONLY : veff, ig_s, ig_e
USE Coul_cut_2D, ONLY : do_cutoff_2D
USE Coul_cut_2D_ph, ONLY : lr_Vlocq
!
IMPLICIT NONE
!
@ -771,12 +780,22 @@
! nb is the atom of the augmentation function
!
nta = ityp(na)
DO ig = 1, ngvec
sk(ig) = vlocq(ig + ig_s - 1, nta) &
* eigts1(mill(1, ig + ig_s - 1), na) &
* eigts2(mill(2, ig + ig_s - 1), na) &
* eigts3(mill(3, ig + ig_s - 1), na)
ENDDO
!
IF (do_cutoff_2D) THEN
DO ig = 1, ngvec
sk(ig) = (vlocq(ig + ig_s - 1, nta) + lr_Vlocq (ig + ig_s - 1, nta)) &
* eigts1(mill(1, ig + ig_s - 1), na) &
* eigts2(mill(2, ig + ig_s - 1), na) &
* eigts3(mill(3, ig + ig_s - 1), na)
ENDDO
ELSE
DO ig = 1, ngvec
sk(ig) = vlocq(ig + ig_s - 1, nta) &
* eigts1(mill(1, ig + ig_s - 1), na) &
* eigts2(mill(2, ig + ig_s - 1), na) &
* eigts3(mill(3, ig + ig_s - 1), na)
ENDDO
ENDIF
!
DO ipol = 1, 3
DO ig = 1, ngvec

26
EPW/src/eliashberg.f90
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@ -14,10 +14,10 @@
!!
USE io_global, ONLY : stdout
USE epwcom, ONLY : liso, fila2f, gap_edge, lreal, limag, laniso, &
tc_linear
tc_linear, fbw
USE eliashbergcom, ONLY : gap0
USE supercond, ONLY : eliashberg_init, evaluate_a2f_lambda, &
estimate_tc_gap, deallocate_eliashberg_elphon
USE supercond, ONLY : eliashberg_init, estimate_tc_gap, find_a2f, &
deallocate_eliashberg_elphon
USE io_eliashberg, ONLY : read_a2f, read_frequencies, read_eigenvalues, &
read_ephmat, read_kqmap
USE supercond_iso, ONLY : eliashberg_iso_iaxis, eliashberg_iso_raxis, &
@ -30,7 +30,11 @@
!
IF (liso) THEN
WRITE(stdout, '(/5x, a)') REPEAT('=', 67)
WRITE(stdout, '(5x, "Solve isotropic Eliashberg equations")')
IF (fbw) THEN
WRITE(stdout, '(5x, "Solve full-bandwidth isotropic Eliashberg equations")')
ELSE
WRITE(stdout, '(5x, "Solve isotropic Eliashberg equations")')
ENDIF
WRITE(stdout, '(5x, a/)') REPEAT('=', 67)
CALL eliashberg_init()
IF (fila2f == ' ') THEN
@ -38,7 +42,7 @@
CALL read_eigenvalues()
CALL read_kqmap()
CALL read_ephmat()
CALL evaluate_a2f_lambda()
CALL find_a2f()
CALL deallocate_eliashberg_elphon()
ENDIF
!
@ -55,14 +59,19 @@
!
IF (laniso) THEN
WRITE(stdout, '(/5x, a)') REPEAT('=', 67)
WRITE(stdout, '(5x, "Solve anisotropic Eliashberg equations")')
IF (fbw) THEN
WRITE(stdout, '(5x, "Solve full-bandwidth anisotropic Eliashberg equations")')
ELSE
WRITE(stdout, '(5x, "Solve anisotropic Eliashberg equations")')
ENDIF
WRITE(stdout, '(5x, a/)') REPEAT('=', 67)
CALL eliashberg_init()
CALL read_frequencies()
CALL read_eigenvalues()
CALL read_kqmap()
CALL read_ephmat()
CALL evaluate_a2f_lambda()
CALL find_a2f()
CALL read_a2f()
CALL estimate_tc_gap()
IF (gap_edge > 0.d0) THEN
gap0 = gap_edge
@ -79,7 +88,8 @@
CALL read_eigenvalues()
CALL read_kqmap()
CALL read_ephmat()
CALL evaluate_a2f_lambda()
CALL find_a2f()
CALL read_a2f()
CALL estimate_tc_gap()
CALL deallocate_eliashberg_elphon()
ENDIF

62
EPW/src/eliashbergcom.f90
View File

@ -19,8 +19,12 @@
!
INTEGER :: nsw
!! Nr. of grid points between (0,wscut) for real-axis, analytical continuation and Pade approximants
INTEGER :: ndos
!! Nr. of energy bins in Fermi window for dos
INTEGER, ALLOCATABLE :: nsiw(:)
!! Nr of grid points at each temperature on imag-axis, nsiw(nstemp)
!! Nr. of grid points at each temperature on imag-axis, nsiw(nstemp)
INTEGER, ALLOCATABLE :: wsn(:)
!! frequency "indices" on imag-axis at iw, wsn(nsiw(nstemp))
!
REAL(KIND = DP) :: wsphmax
!! maximum phonon frequency for evaluation of the integral over Omega (0, wsphmax)
@ -28,14 +32,18 @@
!! frequency step for Eliashberg spectral function
REAL(KIND = DP) :: gap0
!! initial guess for delta
REAL(KIND = DP), ALLOCATABLE :: dws(:)
!! grid size at each bin dws(nsw)
REAL(KIND = DP) :: muintr
!! superconducting (interacting) chemical potential
REAL(KIND = DP), ALLOCATABLE :: ws(:)
!! frequency on real-axis, ws(nsw)
REAL(KIND = DP), ALLOCATABLE :: wsph(:)
!! frequency on real-axis, wsph(nqstep)
REAL(KIND = DP), ALLOCATABLE :: wsi(:)
!! frequency on imag-axis at iw, wi(nsiw(nstemp))
REAL(KIND = DP), ALLOCATABLE :: en(:)
!! Energy grid over Fermi window
REAL(KIND = DP), ALLOCATABLE :: dosen(:)
!! DOS (state/spin/eV/u.c.) over Fermi window
!
!--------------------------------------------------------------------------
END MODULE eliashberg_common
@ -53,8 +61,6 @@
!
REAL(KIND = DP), ALLOCATABLE :: a2f_iso(:)
!! isotropic Eliashberg spectral function a2f_iso(nqstep)
REAL(KIND = DP), ALLOCATABLE :: gap(:)
!! superconducting gap edge gap(nstemp)
REAL(KIND = DP), ALLOCATABLE :: fdwp(:)
!! Fermi-Dirac distribution at frequency wp, fdwp(nsw)
REAL(KIND = DP), ALLOCATABLE :: bewph(:)
@ -77,6 +83,14 @@
!! -bose(omegap)-fermi( omega+omegap) (eqn for delta and znorm analytic continuation)
REAL(KIND = DP), ALLOCATABLE :: gm(:, :)
!! bose(omegap)+fermi(-omega+omegap) (eqn for delta and znorm analytic continuation)
REAL(KIND = DP), ALLOCATABLE :: znormip(:)
!! renormalization function on imag-axis at iwp, znormip(nsiw(nstemp))
REAL(KIND = DP), ALLOCATABLE :: shifti(:)
!! energy shift on imag-axis at iw, shifti(nsiw(nstemp))
REAL(KIND = DP), ALLOCATABLE :: shiftip(:)
!! energy shift on imag-axis at iwp, shiftip(nsiw(nstemp))
REAL(KIND = DP), ALLOCATABLE :: orderi(:)
!! order paramter on the imag-axis at iw, orderi(nsiw(nstemp))
!
COMPLEX(KIND = DP), ALLOCATABLE :: delta(:)
!! gap function on real-axis at iw
@ -90,6 +104,8 @@
!! phonon kernel on real-axis (eqn for delta)
COMPLEX(KIND = DP), ALLOCATABLE :: km(:, :)
!! phonon kernel on real-axis (eqn for znorm)
COMPLEX(KIND = DP), ALLOCATABLE :: shift(:)
!! energy shift on real-axis at iw
!
!--------------------------------------------------------------------------
END MODULE eliashberg_common_iso
@ -141,36 +157,44 @@
REAL(KIND = DP), ALLOCATABLE :: wkfs(:)
!! weights of the irreducible k-points wkf(nkfs)
REAL(KIND = DP), ALLOCATABLE :: a2fij(:, :, :, :, :)
!! spectral function a2fij(nkfs_pool,nqftot,nbndfs,nbndfs,nqstep)
!! spectral function a2fij(nqstep,nbndfs,nqftot,nbndfs,nkfs_pool)
REAL(KIND = DP), ALLOCATABLE :: w0g(:, :)
!! approximation for delta function w0g(nbndfs,nkfs)
REAL(KIND = DP), ALLOCATABLE :: agap(:, :, :)
!! superconducting gap edge agap(nkfs,nbndfs,nstemp)
REAL(KIND = DP), ALLOCATABLE :: agap(:, :)
!! superconducting gap edge agap(nkfs,nbndfs)
REAL(KIND = DP), ALLOCATABLE :: adeltai(:, :, :)
!! gap function on imag-axis at iw, adeltai(nbndfs,nkfs,nsiw(nstemp))
!! gap function on imag-axis at iw, adeltai(nsiw(itemp),nbndfs,nkfs)
REAL(KIND = DP), ALLOCATABLE :: adeltaip(:, :, :)
!! gap function on imag-axis at iwp, adeltaip(nbndfs,nkfs,nsiw(nstemp))
!! gap function on imag-axis at iwp, adeltaip(nsiw(itemp),nbndfs,nkfs)
REAL(KIND = DP), ALLOCATABLE :: aznormi(:, :, :)
!! renormalization function on imag-axis at iw, aznormi(nbndfs,nkfs,nsiw(nstemp))
!! renormalization function on imag-axis at iw, aznormi(nsiw(itemp),nbndfs,nkfs)
REAL(KIND = DP), ALLOCATABLE :: naznormi(:, :, :)
!! normal state renormalization function on imag-axis at iw, naznormi(nbndfs,nkfs,nsiw(nstemp))
!! normal state renormalization function on imag-axis at iw, naznormi(nsiw(itemp),nbndfs,nkfs)
REAL(KIND = DP), ALLOCATABLE :: akeri(:, :, :, :, :)
!! phonon kernel on imag-axis, akeri(nkfs,nqftot,nbndfs,nbndfs,2*nsiw(nstemp))
!! phonon kernel on imag-axis, akeri(2*nsiw(nstemp),nbndfs,nqftot,nbndfs,nkfs)
REAL(KIND = DP), ALLOCATABLE :: adsumi(:, :, :)
!! contribution to delta eqn from the imaginary-axis in the analytic continuation adsumi(nbndfs,nkfs,nsw)
!! contribution to delta eqn from the imaginary-axis in the analytic continuation adsumi(nsw,nbndfs,nkfs)
REAL(KIND = DP), ALLOCATABLE :: azsumi(:, :, :)
!! contribution to znorm eqn from the imaginary-axis in the analytic continuation azsumi(nbndfs,nkfs,nsw)
!! contribution to znorm eqn from the imaginary-axis in the analytic continuation azsumi(nsw,nbndfs,nkfs)
REAL(KIND = DP), ALLOCATABLE :: memlt_pool(:)
!! maximum allocatable memory per pool
REAL(KIND = DP), ALLOCATABLE :: aznormip(:, :, :)
!! renormalization function on imag-axis at iwp, aznormip(nsiw(itemp),nbndfs,nkfs)
REAL(KIND = DP), ALLOCATABLE :: ashifti(:, :, :)
!! energy shift on imag-axis at iw, ashifti(nsiw(itemp),nbndfs,nkfs)
REAL(KIND = DP), ALLOCATABLE :: ashiftip(:, :, :)
!! energy shift on imag-axis at iwp, ashiftip(nsiw(itemp),nbndfs,nkfs)
!
COMPLEX(KIND = DP), ALLOCATABLE :: aznorm(:, :, :)
!! renormalization function on real-axis aznorm(nbndfs,nkfs,nsw)
!! renormalization function on real-axis aznorm(nsw,nbndfs,nkfs)
COMPLEX(KIND = DP), ALLOCATABLE :: aznormp(:, :, :)
!! renormalization function on real-axis aznormkq(nbndfs,nkfs,nsw)
!! renormalization function on real-axis aznormkq(nsw,nbndfs,nkfs)
COMPLEX(KIND = DP), ALLOCATABLE :: adelta(:, :, :)
!! gap function on real-axis adelta(nbndfs,nkfs,nsw)
!! gap function on real-axis adelta(nsw,nbndfs,nkfs)
COMPLEX(KIND = DP), ALLOCATABLE :: adeltap(:, :, :)
!! gap function on real-axis adeltap(nbndfs,nkfs,nsw)
!! gap function on real-axis adeltap(nsw,nbndfs,nkfs)
COMPLEX(KIND = DP), ALLOCATABLE :: ashift(:, :, :)
!! energy shift on real-axis ashift(nsw,nbndfs,nkfs)
!
!--------------------------------------------------------------------------
END MODULE eliashberg_common_aniso

55
EPW/src/elphon_shuffle_wrap.f90
View File

@ -265,32 +265,39 @@
!
! Read in external electronic eigenvalues. e.g. GW
!
ALLOCATE(et_ks(nbnd, nks), STAT = ierr)
IF (ierr /= 0) CALL errore('elphon_shuffle_wrap', 'Error allocating et_ks', 1)
et_ks(:, :) = zero
IF (eig_read) THEN
IF (meta_ionode) THEN
WRITE(stdout, '(5x, a, i5, a, i5, a)') "Reading external electronic eigenvalues (", &
nbnd, ",", nkstot,")"
tempfile = TRIM(prefix) // '.eig'
OPEN(iuqpeig, FILE = tempfile, FORM = 'formatted', ACTION = 'read', IOSTAT = ios)
IF (ios /= 0) CALL errore('elphon_shuffle_wrap', 'error opening' // tempfile, 1)
READ(iuqpeig, '(a)') line
DO ik = 1, nkstot
! We do not save the k-point for the moment ==> should be read and
! tested against the current one
IF (.NOT. epbread .AND. .NOT. epwread) THEN
ALLOCATE(et_ks(nbnd, nks), STAT = ierr)
IF (ierr /= 0) CALL errore('elphon_shuffle_wrap', 'Error allocating et_ks', 1)
et_ks(:, :) = zero
IF (eig_read) THEN
IF (meta_ionode) THEN
WRITE(stdout, '(5x, a, i5, a, i5, a)') "Reading external electronic eigenvalues (", &
nbnd, ",", nkstot,")"
tempfile = TRIM(prefix) // '.eig'
OPEN(iuqpeig, FILE = tempfile, FORM = 'formatted', ACTION = 'read', IOSTAT = ios)
IF (ios /= 0) CALL errore('elphon_shuffle_wrap', 'error opening' // tempfile, 1)
READ(iuqpeig, '(a)') line
READ(iuqpeig, *) et_tmp(:, ik)
ENDDO
CLOSE(iuqpeig)
! from eV to Ryd
et_tmp = et_tmp / ryd2ev
DO ik = 1, nkstot
! We do not save the k-point for the moment ==> should be read and
! tested against the current one
READ(iuqpeig, '(a)') line
READ(iuqpeig, *) et_tmp(:, ik)
ENDDO
CLOSE(iuqpeig)
! from eV to Ryd
et_tmp = et_tmp / ryd2ev
ENDIF
CALL mp_bcast(et_tmp, meta_ionode_id, world_comm)
!
CALL fkbounds(nkstot, ik_start, ik_stop)
et_ks(:, :) = et_loc(:, :)
et_loc(:, :) = et_tmp(:, ik_start:ik_stop)
ENDIF
CALL mp_bcast(et_tmp, meta_ionode_id, world_comm)
!
CALL fkbounds(nkstot, ik_start, ik_stop)
et_ks(:, :) = et_loc(:, :)
et_loc(:, :) = et_tmp(:, ik_start:ik_stop)
ELSE
! if starting from epwread, do not need to get external eigs from file.
! allocate zero sized array so no issues with deallocation at end of execution
ALLOCATE(et_ks(0, 0), STAT = ierr)
IF (ierr /= 0) CALL errore('elphon_shuffle_wrap', 'Error allocating et_ks', 1)
ENDIF
!
! gather electronic eigenvalues for subsequent shuffle

14
EPW/src/ephwann_shuffle.f90
View File

@ -69,7 +69,10 @@
ephbloch2wanp_mem
USE wigner, ONLY : wigner_seitz_wrap
USE io_eliashberg, ONLY : write_ephmat, count_kpoints, kmesh_fine, kqmap_fine,&
check_restart_ephwrite
!!!!!
!check_restart_ephwrite
check_restart_ephwrite, write_dos, write_phdos
!!!!!
USE transport, ONLY : transport_coeffs, scattering_rate_q
USE grid, ONLY : qwindow, loadkmesh_fst, xqf_otf
USE printing, ONLY : print_gkk, plot_band, plot_fermisurface
@ -1700,6 +1703,15 @@
ENDDO ! itempphen
ENDIF
ENDIF
!!!!!
!
! SH: Write the electronic and phonon dos files
IF ((.NOT. band_plot) .AND. eliashberg) THEN
CALL write_dos(ef, nelec)
CALL write_phdos()
ENDIF
!
!!!!!
IF (band_plot) CALL plot_band()
!
IF (fermi_plot) CALL plot_fermisurface()

14
EPW/src/ephwann_shuffle_mem.f90
View File

@ -70,7 +70,10 @@
ephbloch2wanp_mem
USE wigner, ONLY : wigner_seitz_wrap
USE io_eliashberg, ONLY : write_ephmat, count_kpoints, kmesh_fine,kqmap_fine, &
check_restart_ephwrite
!!!!!
!check_restart_ephwrite
check_restart_ephwrite, write_dos, write_phdos
!!!!!
USE transport, ONLY : transport_coeffs, scattering_rate_q
USE grid, ONLY : qwindow
USE printing, ONLY : print_gkk, plot_band, plot_fermisurface
@ -1482,6 +1485,15 @@
ENDDO ! itempphen
ENDIF
ENDIF
!!!!!
!
! SH: Write the electronic and phonon dos files
IF ((.NOT. band_plot) .AND. eliashberg) THEN
CALL write_dos(ef, nelec)
CALL write_phdos()
ENDIF
!
!!!!!
IF (band_plot) CALL plot_band()
!
IF (fermi_plot) CALL plot_fermisurface()

4
EPW/src/epw.f90
View File

@ -10,7 +10,7 @@
PROGRAM epw
!-----------------------------------------------------------------------
!! author: Samuel Ponce', Roxana Margine, Carla Verdi, Feliciano Giustino
!! version: v5.4.1
!! version: v5.5
!! license: GNU
!! summary: EPW main driver
!!
@ -38,7 +38,7 @@
CHARACTER(LEN = 12) :: code = 'EPW'
!! Name of the program
!
version_number = '5.4.1'
version_number = '5.5'
!
CALL init_clocks(.TRUE.)
!

15
EPW/src/epw_init.f90
View File

@ -48,6 +48,8 @@
USE poolgathering, ONLY : poolgather_int, poolgather_int1
USE io_epw, ONLY : readwfc
USE dvqpsi, ONLY : dvanqq2
USE Coul_cut_2D, ONLY : do_cutoff_2D
USE Coul_cut_2D_ph, ONLY : cutoff_lr_Vlocq, cutoff_fact_qg
USE scf, ONLY : v, vltot
USE fft_base, ONLY : dfftp
USE fft_interfaces, ONLY : fwfft
@ -172,6 +174,19 @@
!
END DO
!
! From PHonon/PH/phq_init.f90
! SP: For 2d calculations, we need to initialize the fact for the q+G
! component of the cutoff of the Coulomb interaction
IF (do_cutoff_2D) call cutoff_fact_qg()
!
! In 2D calculations the long range part of vlocq(g) (erf/r part)
! was not re-added in g-space because everything is caclulated in
! radial coordinates, which is not compatible with 2D cutoff.
! It will be re-added each time vlocq(g) is used in the code.
! Here, this cutoff long-range part of vlocq(g) is computed only once
! by the routine below and stored
IF (do_cutoff_2D) call cutoff_lr_Vlocq()
!
IF (first_run) THEN
ALLOCATE(igk_k_all(npwx, nkstot), STAT = ierr)
IF (ierr /= 0) CALL errore('epw_init', 'Error allocating igk_k_all', 1)

109
EPW/src/epw_readin.f90
View File

@ -40,10 +40,16 @@
wmax, wmin, mp_mesh_q, mp_mesh_k, filqf, filkf, nswi, nc, &
delta_qsmear, degaussq, band_plot, ephwrite, nstemp, &
broyden_beta, conv_thr_raxis, temps, tempsmin, tempsmax, &
broyden_ndim, wscut, wsfc, nqstep, limag, lreal, muc, &
gap_edge, conv_thr_iaxis, nqsmear, iprint, wepexst, nswfc, &
epwread, eliashberg, imag_read, kerread, kerwrite, lunif, &
fermi_energy, efermi_read, max_memlt, fila2f, pwc, nswc, &
!!!!!
! broyden_ndim, wscut, wsfc, nqstep, limag, lreal, muc, &
! gap_edge, conv_thr_iaxis, nqsmear, iprint, wepexst, nswfc, &
! epwread, eliashberg, imag_read, kerread, kerwrite, lunif, &
! fermi_energy, efermi_read, max_memlt, fila2f, pwc, nswc, &
broyden_ndim, wscut, nqstep, limag, lreal, muc, &
gap_edge, conv_thr_iaxis, nqsmear, iprint, wepexst, &
epwread, eliashberg, imag_read, kerread, kerwrite, &
fermi_energy, efermi_read, max_memlt, fila2f, &
!!!!!
ep_coupling, nw_specfun, wmax_specfun, wmin_specfun, &
laniso, lpolar, lifc, asr_typ, lscreen, scr_typ, nbndsub, &
fermi_diff, smear_rpa, cumulant, bnd_cum, proj, write_wfn, &
@ -60,7 +66,10 @@
wannier_plot_supercell, wannier_plot_scale, reduce_unk, &
wannier_plot_radius, fermi_plot, fixsym, epw_no_t_rev, &
epw_tr, epw_nosym, epw_noinv, epw_crysym, &
bfieldx, bfieldy, bfieldz, tc_linear, tc_linear_solver, &
!!!!!
! bfieldx, bfieldy, bfieldz, tc_linear, tc_linear_solver, &
bfieldx, bfieldy, bfieldz, &
!!!!!
mob_maxfreq, mob_nfreq
USE klist_epw, ONLY : xk_all, xk_loc, xk_cryst, isk_all, isk_loc, et_all, et_loc
USE elph2, ONLY : elph, num_wannier_plot, wanplotlist, gtemp
@ -94,6 +103,12 @@
sigma_plrn, ethr_Plrn, full_diagon_plrn, mixing_Plrn, &
init_plrn_wf, niterPlrn, nDOS_plrn, emax_plrn, emin_plrn, &
sigma_edos_plrn, sigma_pdos_plrn, pmax_plrn, pmin_plrn
!!!!!
!-------------------------------------------------------------------------------------
! SH: Added for tc linearized equation, sparce sampling, and full-bandwidth calculations
USE epwcom, ONLY : gridsamp, griddens, tc_linear, tc_linear_solver, fbw, &
dos_del, muchem
!!!!!
! -------------------------------------------------------------------------------------
!
IMPLICIT NONE
@ -138,20 +153,33 @@
!
NAMELIST / inputepw / &
amass, outdir, prefix, iverbosity, fildvscf, rand_q, rand_nq, rand_k, &
elph, nq1, nq2, nq3, nk1, nk2, nk3, nbndsub, rand_nk, specfun_pl, nswc, &
filukk, epbread, epbwrite, epwread, epwwrite, etf_mem, nswfc, &
!!!!!
! elph, nq1, nq2, nq3, nk1, nk2, nk3, nbndsub, rand_nk, specfun_pl, nswc, &
! filukk, epbread, epbwrite, epwread, epwwrite, etf_mem, nswfc, &
elph, nq1, nq2, nq3, nk1, nk2, nk3, nbndsub, rand_nk, specfun_pl, &
filukk, epbread, epbwrite, epwread, epwwrite, etf_mem, &
!!!!!
eig_read, wepexst, epexst, vme, elecselfen, phonselfen, use_ws, nc, &
degaussw, fsthick, nsmear, delta_smear, nqf1, nqf2, nqf3, nkf1, nkf2, &
dvscf_dir, ngaussw, epmatkqread, selecqread, nkf3, mp_mesh_k, mp_mesh_q,&
wannierize, dis_win_max, dis_win_min, dis_froz_min, dis_froz_max, nswi, &
num_iter, proj, bands_skipped, wdata, iprint, write_wfn, ephwrite, &
wmin, wmax, nw, eps_acustic, a2f, nest_fn, plselfen, filqf, filkf, &
band_plot, fermi_plot, degaussq, delta_qsmear, nqsmear, nqstep, pwc, &
!!!!!
! band_plot, fermi_plot, degaussq, delta_qsmear, nqsmear, nqstep, pwc, &
band_plot, fermi_plot, degaussq, delta_qsmear, nqsmear, nqstep, &
!!!!!
broyden_beta, broyden_ndim, nstemp, temps, bfieldx, bfieldy, bfieldz, &
conv_thr_raxis, conv_thr_iaxis, conv_thr_racon, wsfc, wscut, system_2d, &
!!!!!
! conv_thr_raxis, conv_thr_iaxis, conv_thr_racon, wsfc, wscut, system_2d, &
conv_thr_raxis, conv_thr_iaxis, conv_thr_racon, wscut, system_2d, &
!!!!!
gap_edge, nsiter, muc, lreal, limag, lpade, lacon, liso, laniso, lpolar,&
npade, lscreen, scr_typ, fermi_diff, smear_rpa, cumulant, bnd_cum, &
lifc, asr_typ, lunif, kerwrite, kerread, imag_read, eliashberg, &
!!!!!
! lifc, asr_typ, lunif, kerwrite, kerread, imag_read, eliashberg, &
lifc, asr_typ, kerwrite, kerread, imag_read, eliashberg, &
!!!!!
ep_coupling, fila2f, max_memlt, efermi_read, fermi_energy, &
specfun_el, specfun_ph, wmin_specfun, wmax_specfun, nw_specfun, &
delta_approx, scattering, int_mob, scissor, ncarrier, carrier, &
@ -162,7 +190,10 @@
scdm_sigma, assume_metal, wannier_plot, wannier_plot_list, reduce_unk, &
wannier_plot_supercell, wannier_plot_scale, wannier_plot_radius, &
fixsym, epw_no_t_rev, epw_tr, epw_nosym, epw_noinv, epw_crysym, &
tc_linear, tc_linear_solver, mob_maxfreq, mob_nfreq, &
!!!!!
! tc_linear, tc_linear_solver, mob_maxfreq, mob_nfreq, &
mob_maxfreq, mob_nfreq, &
!!!!!
!---------------------------------------------------------------------------------
! Added for polaron calculations. Originally by Danny Sio, modified by Chao Lian.
! Shell implementation for future use.
@ -172,7 +203,13 @@
phonon_dos, diag_mode, restart_polaron_mode, polaron_type, &
niterPlrn, wfcelec_old, sigma_plrn, ethr_Plrn, full_diagon_plrn, &
mixing_Plrn, init_plrn_wf, nPlrn, nDOS_plrn, emax_plrn, emin_plrn, &
sigma_edos_plrn, sigma_pdos_plrn, pmax_plrn, pmin_plrn
!!!!!
! sigma_edos_plrn, sigma_pdos_plrn, pmax_plrn, pmin_plrn
sigma_edos_plrn, sigma_pdos_plrn, pmax_plrn, pmin_plrn, &
!---------------------------------------------------------------------------------
! SH: Added for tc linearized equation, sparce sampling, and full-bandwidth runs
tc_linear, tc_linear_solver, gridsamp, griddens, fbw, dos_del, muchem
!!!!!
! --------------------------------------------------------------------------------
!
! amass : atomic masses
@ -244,10 +281,12 @@
! delta_qsmear: change in energy for each additional smearing in the a2f (units of meV)
! nqsmear : number of smearings used to calculate a2f
! nqstep : number of bins for frequency used to calculate a2f
! nswfc : nr. of grid points between (0,wsfc) in Eliashberg equations
! nswc : nr. of grid points between (wsfc,wscut)
! pwc : power used to define nswc for non-uniform grid real-axis calculations
! wsfc : intermediate freqeuncy used for integration in Eliashberg equations (at least 2-3 times wsphmax)
!!!!! these comment lines are deleted!
! ! nswfc : nr. of grid points between (0,wsfc) in Eliashberg equations
! ! nswc : nr. of grid points between (wsfc,wscut)
! ! pwc : power used to define nswc for non-uniform grid real-axis calculations
! ! wsfc : intermediate freqeuncy used for integration in Eliashberg equations (at least 2-3 times wsphmax)
!!!!!
! wscut : upper limit for frequency integration in Eliashberg equations (at least 5 times wsphmax) (units of eV)
! broyden_beta : mixing factor for broyden mixing
! broyden_ndim : number of iterations used in mixing scheme
@ -270,7 +309,9 @@
! Eliashberg equtions to real-axis
! liso : if .TRUE. solve isotropic case
! laniso : if .TRUE. solve anisotropic case
! lunif : if .TRUE. a uniform grid is defined between wsfc and wscut for real-axis calculations
!!!!! deleted comment line
! ! lunif : if .TRUE. a uniform grid is defined between wsfc and wscut for real-axis calculations
!!!!!
! kerwrite : if .TRUE. write kp and km to files .ker for real-axis calculations
! kerread : if .TRUE. read kp and km from files .ker for real-axis calculations
! imag_read : if .TRUE. read from files Delta and Znorm on the imaginary-axis
@ -285,7 +326,18 @@
! nw_specfun : nr. of bins for frequency in electron spectral function due to e-p interaction
! system_2d : if .TRUE. two-dimensional system (vaccum is in z-direction)
! delta_approx : if .TRUE. the double delta approximation is used to compute the phonon self-energy
!!!!! these comment lines are added
!
! Added by Samad Hajinazar
! tc_linear : if .TRUE. linearized Eliashberg eqn. for Tc will be solved
! tc_linear_solver : Algorithm to solve eigenvalue problem for Tc (default='power', 'lapack')
! gridsamp : Type of the Matsubara freq. sampling (-1=read from file;0=uniform;1=sparse)
! griddens : Measure of sparsity of the grid (default=1.d0, larger values give denser mesh)
! fbw : if .TRUE. full-bandwidth calculations will be performed
! dos_del : Delta_E in electronic dos for Fermi window (in eV)
! muchem : if .TRUE. chem. pot. is updated in fbw calculations
!
!!!!!
! Added by Carla Verdi & Samuel Pon\'e
! lpolar : if .TRUE. enable the correct Wannier interpolation in the case of polar material.
! lifc : if .TRUE. reads interatomic force constants produced by q2r.x for phonon interpolation
@ -496,7 +548,9 @@
delta_qsmear = 0.05d0 ! meV
degaussq = 0.05d0 ! meV
lreal = .FALSE.
lunif = .TRUE.
!!!!!
! lunif = .TRUE.
!!!!!
limag = .FALSE.
lpade = .FALSE.
lacon = .FALSE.
@ -518,12 +572,23 @@
ep_coupling = .TRUE.
tc_linear = .FALSE.
tc_linear_solver = 'power'
nswfc = 0
nswc = 0
!!!!!
! nswfc = 0
! nswc = 0
gridsamp = 0
griddens = 1.d0
fbw = .FALSE.
dos_del = 1.d-03
muchem = .FALSE.
!!!!!
nswi = 0
pwc = 1.d0
!!!!!
! pwc = 1.d0
!!!!!
wscut = 0.d0
wsfc = 0.5d0 * wscut
!!!!!
! wsfc = 0.5d0 * wscut
!!!!!
broyden_beta = 0.7d0
broyden_ndim = 8
conv_thr_raxis = 5.d-04

46
EPW/src/epwcom.f90
View File

@ -39,6 +39,10 @@
CHARACTER(LEN = 10) :: vme
!! if 'dipole' then computes the velocity as dipole+commutator = <\psi_mk|p+i[V_NL,r]|\psi_nk>
!! if 'wannier' then computes the velocity as dH_nmk/dk - i(e_nk-e_mk)A_nmk where A is the Berry connection
!!!!!
CHARACTER(LEN = 10) :: tc_linear_solver
!! algorithm to solve T_c eigenvalue problem
!!!!!
!
LOGICAL :: elecselfen
!! if .TRUE. calculate electron selfenergy due to e-p interaction
@ -142,8 +146,10 @@
!! if .TRUE. solve isotropic case
LOGICAL :: laniso
!! if .TRUE. solve anisotropic case
LOGICAL :: lunif
!! if .TRUE. a uniform grid is defined between wsfc and wc for real-axis calculations
!!!!!
! LOGICAL :: lunif
! !! if .TRUE. a uniform grid is defined between wsfc and wc for real-axis calculations
!!!!!
LOGICAL :: kerwrite
!! if .TRUE. write kp and km to files .ker for real-axis calculations
LOGICAL :: kerread
@ -153,9 +159,15 @@
LOGICAL :: eliashberg
!! if .TRUE. solve the Eliashberg equations
LOGICAL :: tc_linear
!! if .TRUE. linearized Eliashberg eqn. for T_c will be solved
CHARACTER(LEN = 10) :: tc_linear_solver
!! algorithm to solve T_c eigenvalue problem
!! if .TRUE. linearized Eliashberg eqn. for T_c will be solved
!!!!!
! CHARACTER(LEN = 10) :: tc_linear_solver
! !! algorithm to solve T_c eigenvalue problem
LOGICAL :: fbw
!! if .TRUE. full-bandwidth calculations will be performed
LOGICAL :: muchem
!! if .TURE. the chem. pot. is updated in fbw calculations
!!!!!
!
! Conductivity
LOGICAL :: scattering
@ -241,10 +253,6 @@
!! input temperature array (units of Kelvin)
!
! Superconductivity
INTEGER :: nswfc
!! nr. of grid points between (0,wsfc)
INTEGER :: nswc
!! nr. of grid points between (wsfc,wscut)
INTEGER :: nswi
!! nr. of grid points for Eliashberg equations of imaginary axis
INTEGER :: nsiter
@ -257,6 +265,10 @@
!! nr. of bins for frequency in electron spectral function due to e-p interaction
INTEGER :: restart_step
!! Create a restart point during the interpolation part every restart_step q/k-points.
!!!!!
INTEGER :: gridsamp
!! Type of the Matsubara freq. sampling (-1= read from file; 0= uniform; 1= sparse)
!!!!!
!
REAL(KIND = DP) :: degaussw
!! smearing width for Fermi surface average in e-ph coupling after wann interp
@ -304,10 +316,12 @@
!! change in energy for each additional smearing in the a2f
REAL(KIND = DP) :: muc
!! effective Coulomb potential in Eliashberg equations
REAL(KIND = DP) :: wsfc
!! intermediate freqeuncy between (0,wscut)
REAL(KIND = DP) :: pwc
!! power used to define a non-uniform grid between wsfc and wscut
!!!!!
! REAL(KIND = DP) :: wsfc
! !! intermediate freqeuncy between (0,wscut)
! REAL(KIND = DP) :: pwc
! !! power used to define a non-uniform grid between wsfc and wscut
!!!!!
REAL(KIND = DP) :: wscut
!! upper limit cutoff frequency in Eliashberg equations (at least 5 times wsphmax)
REAL(KIND = DP) :: broyden_beta
@ -329,6 +343,12 @@
!! min frequency in electron spectral function due to e-p interaction
REAL(KIND = DP) :: wmax_specfun
!! max frequency in electron spectral function due to e-p `interaction
!!!!!
REAL(KIND = DP) :: dos_del
!! Delta_E in electronic dos for Fermi window (in eV)
REAL(KIND = DP) :: griddens
!! Measure of sparsity of the grid
!!!!!
!
! Conductivity
INTEGER :: mob_nfreq

12
EPW/src/grid.f90
View File

@ -1463,18 +1463,12 @@
sa(:, :) = DBLE(s(:, :, nb))
xkf_rot = MATMUL(sa, xkf_tmp(:, ik + lower_bnd - 1))
!
DO i = 1, 3
IF (xkf_rot(1) < - eps8) xkf_rot(1) = xkf_rot(1) + 1.0d0
IF (xkf_rot(2) < - eps8) xkf_rot(2) = xkf_rot(2) + 1.0d0
IF (xkf_rot(3) < - eps8) xkf_rot(3) = xkf_rot(3) + 1.0d0
ENDDO
!
! Check that the point xkf_rot is part of the orginal xkf_in
found = .FALSE.
DO jk = 1, nkpt_bzfst
IF ((ABS(xkf_rot(1) - xkf_in(1, jk)) < eps8) .AND. &
(ABS(xkf_rot(2) - xkf_in(2, jk)) < eps8) .AND. &
(ABS(xkf_rot(3) - xkf_in(3, jk)) < eps8)) THEN
IF ((ABS(xkf_rot(1) - xkf_in(1, jk) - NINT(xkf_rot(1) - xkf_in(1, jk))) < eps8) .AND. &
(ABS(xkf_rot(2) - xkf_in(2, jk) - NINT(xkf_rot(2) - xkf_in(2, jk))) < eps8) .AND. &
(ABS(xkf_rot(3) - xkf_in(3, jk) - NINT(xkf_rot(3) - xkf_in(3, jk))) < eps8)) THEN
found = .TRUE.
EXIT
ENDIF

917
EPW/src/io_eliashberg.f90
View File

File diff suppressed because it is too large Load Diff

9
EPW/src/io_var.f90
View File

@ -24,7 +24,10 @@
iua2ffil, iudosfil, iufillambda, iuqdos, iufe, iufilker, iuquad, &
iufilgap, iospectral_sup, iua2ftrfil, iufilgapFS, iufillambdaFS, &
iospectral_cum, iuwanep, iuwane, iunukk, iudvscf, iuqpeig, iures, &
iuint3paw
!!!!!
! iuint3paw
iuint3paw, iufildos, iufilmat
!!!!!
PUBLIC :: epwdata, iundmedata, iunvmedata, iunksdata, iudyn, iukgmap, iuepb, &
iufilfreq, iufilegnv, iufileph, iufilkqmap, iunpattern, iufilmu_q, &
iufilikmap, iueig, iunepmatwp, iunepmatwe, iunkf, iunqf, iufilFS, &
@ -73,6 +76,10 @@
INTEGER :: iudvscf = 80 ! Unit for the dvscf_q file
INTEGER :: iudyn = 81 ! Unit for the dynamical matrix file
INTEGER :: iufilkqmap = 82 ! Map of k+q
!!!!!
INTEGER :: iufilmat = 87 ! Matsubara indices
INTEGER :: iufildos = 88 ! electronic DOS in Fermi windows [prefix.dos]
!!!!!
INTEGER :: iukgmap = 96 ! Map of folding G-vector indexes [.kgmap]
INTEGER :: iuwanep = 97 ! Spatial decay of e-p matrix elements in wannier basis
! Electrons + phonons [epmat_wanep]

40
EPW/src/low_lvl.f90
View File

@ -1062,7 +1062,10 @@
! Local variables
CHARACTER(LEN = 256) :: chunit
!! Unit name
INTEGER :: imelt
!!!!!
! INTEGER :: imelt
INTEGER(8) :: imelt
!!!!!
!! Size in number of elements
REAL(KIND = DP) :: rmelt
!! Size in byte
@ -1089,10 +1092,15 @@
!-----------------------------------------------------------------------
SUBROUTINE mem_size_eliashberg(vmelt, imelt)
!-----------------------------------------------------------------------
!
! This routine estimates the amount of memory taken up or
! released by different arrays
!
!!
!! This routine estimates the amount of memory taken up or
!! released by different arrays
!!!!! these comment lines are added
!!
!! SH: The "imelt" variable type is changed to INTEGER(8) throughout the
!! code to avoid issues with large Nr of k-points, etc (Nov 2021).
!!
!!!!!
USE io_global, ONLY : stdout
USE kinds, ONLY : DP
USE epwcom, ONLY : max_memlt
@ -1105,7 +1113,10 @@
!
INTEGER, INTENT(in) :: vmelt
!! 1 for integer variables and 2 for real variables
INTEGER, INTENT(in) :: imelt
!!!!!
! INTEGER, INTENT(in) :: imelt
INTEGER(8), INTENT(in) :: imelt
!!!!!
!! > 0 memory added or < 0 memory subtracted
!
REAL(KIND = DP) :: rmelt
@ -1156,7 +1167,10 @@
USE io_global, ONLY : stdout
USE epwcom, ONLY : max_memlt, nqstep
USE eliashbergcom, ONLY : nkfs, nbndfs, nsiw, nqfs, limag_fly, &
lacon_fly, memlt_pool
!!!!!
! lacon_fly, memlt_pool
lacon_fly, memlt_pool, wsn
!!!!!
USE mp_global, ONLY : inter_pool_comm, my_pool_id
USE mp, ONLY : mp_bcast, mp_barrier, mp_sum
USE division, ONLY : fkbounds
@ -1170,7 +1184,10 @@
!! calculation type
!
!Local variables
INTEGER :: imelt
!!!!!
! INTEGER :: imelt
INTEGER(8) :: imelt
!!!!!
!! size array
INTEGER :: lower_bnd, upper_bnd
!! Lower/upper bound index after k parallelization
@ -1192,7 +1209,12 @@
imelt = (upper_bnd - lower_bnd + 1) * MAXVAL(nqfs(:)) * nbndfs**2
IF (cname == 'imag') THEN
! get the size of the akeri that needa to be stored in each pool
imelt = imelt * (2 * nsiw(itemp))
!!!!! first line is changed, and 3rd and 4th lines are added
! imelt = imelt * (2 * nsiw(itemp))
!
! SH: This is adjusted to accommodate the sparse sampling case
imelt = imelt * 2 * (wsn(nsiw(itemp)) + 1)
!!!!!
ELSEIF (cname == 'acon') THEN
! get the size of a2fij that needs to be stored in each pool
imelt = imelt * nqstep

57
EPW/src/printing.f90
View File

@ -880,7 +880,10 @@
!! This routine print a header for superconductivity calculation
!!
USE io_global, ONLY : stdout
USE epwcom, ONLY : liso, laniso, lreal, imag_read, wscut
!!!!!
! USE epwcom, ONLY : liso, laniso, lreal, imag_read, wscut
USE epwcom, ONLY : liso, laniso, lreal, imag_read, wscut, fbw
!!!!!
USE elph2, ONLY : gtemp
USE eliashbergcom, ONLY : nsiw, nsw
USE constants_epw, ONLY : kelvin2eV
@ -897,12 +900,26 @@
WRITE(stdout, '(a)') ' '
WRITE(stdout, '(5x, a, i3, a, f12.5, a, a, i3, a)') 'temp(', itemp, ') = ', gtemp(itemp) / kelvin2eV, ' K'
WRITE(stdout, '(a)') ' '
IF (liso) &
!!!!!
!IF (liso) &
! WRITE(stdout, '(5x, a)') 'Solve isotropic Eliashberg equations on imaginary-axis'
!IF (laniso .AND. .NOT. imag_read) &
! WRITE(stdout, '(5x, a)') 'Solve anisotropic Eliashberg equations on imaginary-axis'
!IF (laniso .AND. imag_read) &
! WRITE(stdout, '(5x, a)') 'Read from file delta and znorm on imaginary-axis'
IF (liso .AND. .NOT. fbw) &
WRITE(stdout, '(5x, a)') 'Solve isotropic Eliashberg equations on imaginary-axis'
IF (laniso .AND. .NOT. imag_read) &
IF (liso .AND. fbw) &
WRITE(stdout, '(5x, a)') 'Solve full-bandwidth isotropic Eliashberg equations on imaginary-axis'
IF (laniso .AND. .NOT. fbw .AND. .NOT. imag_read) &
WRITE(stdout, '(5x, a)') 'Solve anisotropic Eliashberg equations on imaginary-axis'
IF (laniso .AND. imag_read) &
WRITE(stdout, '(5x, a)') 'Read from file delta and znorm on imaginary-axis '
IF (laniso .AND. fbw .AND. .NOT. imag_read) &
WRITE(stdout, '(5x, a)') 'Solve full-bandwidth anisotropic Eliashberg equations on imaginary-axis'
IF (laniso .AND. .NOT. fbw .AND. imag_read .AND. itemp == 1) &
WRITE(stdout, '(5x, a)') 'Read from file delta and znorm on imaginary-axis'
IF (laniso .AND. fbw .AND. imag_read .AND. itemp == 1) &
WRITE(stdout, '(5x, a)') 'Read from file delta and znorm and shift on imaginary-axis'
!!!!
WRITE(stdout, '(a)') ' '
WRITE(stdout, '(5x, a, i6, a, i6)') 'Total number of frequency points nsiw(', itemp, ') = ', nsiw(itemp)
WRITE(stdout, '(5x, a, f10.4)') 'Cutoff frequency wscut = ', (2.d0 * nsiw(itemp) + 1) * pi * gtemp(itemp)
@ -911,10 +928,20 @@
!
IF (cal_type == 2) THEN
WRITE(stdout, '(a)') ' '
IF (liso) &
WRITE(stdout, '(5x, a)') 'Pade approximant of isotropic Eliashberg equations from imaginary-axis to real-axis'
IF (laniso) &
WRITE(stdout, '(5x, a)') 'Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis'
!!!!!
!IF (liso) &
! WRITE(stdout, '(5x, a)') 'Pade approximant of isotropic Eliashberg equations from imaginary-axis to real-axis'
!IF (laniso) &
! WRITE(stdout, '(5x, a)') 'Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis'
IF (liso .AND. .NOT. fbw) WRITE(stdout, '(5x, a)') &
'Pade approximant of isotropic Eliashberg equations from imaginary-axis to real-axis'
IF (laniso .AND. .NOT. fbw) WRITE(stdout, '(5x, a)') &
'Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis'
IF (liso .AND. fbw) WRITE(stdout, '(5x, a)') &
'Pade approximant of full-bandwidth isotropic Eliashberg equations from imaginary-axis to real-axis'
IF (laniso .AND. fbw) WRITE(stdout, '(5x, a)') &
'Pade approximant of full-bandwidth anisotropic Eliashberg equations from imaginary-axis to real-axis'
!!!!!
WRITE(stdout, '(5x, a, f10.4)') 'Cutoff frequency wscut = ', wscut
WRITE(stdout, '(a)') ' '
ENDIF
@ -1484,6 +1511,10 @@
/ (carrier_density(itemp) * hbarJ)
mobb_bte(:, :, itemp) = (sigmab_bte(:, :, itemp) * electron_si * (bohr2ang * ang2cm)**2) &
/ (carrier_density(itemp) * hbarJ)
!
! To make the diagonal of mobb zero.
mobb_serta(:, :, itemp) = mobb_serta(:, :, itemp) - mob_serta(:, :, itemp)
mobb_bte(:, :, itemp) = mobb_bte(:, :, itemp) - mob_bte(:, :, itemp)
!
! Convert conductivity tensor in SI units [Siemens m^-1=Coulomb s^-1 V^-1 m^-d ]
! in 3d: cm^2 s^-1 V^-1 * (cm ^-2 cmtom^-1 C) = Coulomb s^-1 V^-1
@ -1522,7 +1553,7 @@
WRITE(stdout, '(4x,3E14.5,a,3E14.5)') mob_serta(:, 2, itemp), ' |', mobb_serta(:, 2, itemp)
WRITE(stdout, '(4x,3E14.5,a,3E14.5)') mob_serta(:, 3, itemp), ' |', mobb_serta(:, 3, itemp)
!
sigma_inv(:, :, itemp) = matinv3(sigma_serta(:, :, itemp))
!sigma_inv(:, :, itemp) = matinv3(sigma_serta(:, :, itemp))
IF (system_2d) THEN ! We suppose vacuum is in the z direction
mob_serta(3, 3, :) = 1d0
mob_inv(:, :, itemp) = matinv3(mob_serta(:, :, itemp))
@ -1530,7 +1561,7 @@
ELSE
mob_inv(:, :, itemp) = matinv3(mob_serta(:, :, itemp))
ENDIF
hall_serta(:, :, itemp) = MATMUL(MATMUL(mobb_serta(:, :, itemp), mob_inv(:, :, itemp)), &
hall_serta(:, :, itemp) = MATMUL(MATMUL(mob_inv(:, :, itemp), mobb_serta(:, :, itemp)), &
mob_inv(:, :, itemp)) / (b_norm * hbarJ ) * electron_si * (bohr2ang * ang2cm)**2
!
! bfield is energy*sec/lenght**2, mobility is in cm**2 V**-1 sec**-1.
@ -1563,7 +1594,7 @@
WRITE(stdout, '(4x,3E14.5,a,3E14.5)') mob_bte(:, 2, itemp), ' |', mobb_bte(:, 2, itemp)
WRITE(stdout, '(4x,3E14.5,a,3E14.5)') mob_bte(:, 3, itemp), ' |', mobb_bte(:, 3, itemp)
!
sigma_inv(:, :, itemp) = matinv3(sigma_bte(:, :, itemp))
!sigma_inv(:, :, itemp) = matinv3(sigma_bte(:, :, itemp))
IF (system_2d) THEN ! We suppose vacuum is in the z direction
mob_bte(3, 3, :) = 1d0
mob_inv(:, :, itemp) = matinv3(mob_bte(:, :, itemp))
@ -1571,7 +1602,7 @@
ELSE
mob_inv(:, :, itemp) = matinv3(mob_bte(:, :, itemp))
ENDIF
hall(:, :, itemp) = MATMUL(MATMUL(mobb_bte(:, :, itemp), mob_inv(:, :, itemp)), &
hall(:, :, itemp) = MATMUL(MATMUL(mob_inv(:, :, itemp), mobb_bte(:, :, itemp)), &
mob_inv(:, :, itemp)) / (b_norm * hbarJ ) * electron_si * (bohr2ang * ang2cm)**2
!
! bfield is energy*sec/lenght**2, mobility is in cm**2 V**-1 sec**-1.

741
EPW/src/supercond.f90
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File diff suppressed because it is too large Load Diff

1677
EPW/src/supercond_aniso.f90
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File diff suppressed because it is too large Load Diff

823
EPW/src/supercond_iso.f90
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File diff suppressed because it is too large Load Diff

82
EPW/src/utilities.f90
View File

@ -16,6 +16,88 @@
!
CONTAINS
!
!!!!!
!-----------------------------------------------------------------------
SUBROUTINE mix_wrap(ndim, deltaout, deltain, alphamix, iter, n_iter, conv, df, dv)
!-----------------------------------------------------------------------
!!
!! SH: Wrapper for the linear/broyden mixings (Nov 2021).
!! Note: the linear mixing option is implemented for
!! benchmarking/development purposes and can be invoked by
!! setting the broyden_beta parameter to a negative value.
!!
!
USE kinds, ONLY : DP
USE constants_epw, ONLY : zero
!
IMPLICIT NONE
!
LOGICAL, INTENT(in) :: conv
!! If true convergence reached
!
INTEGER, INTENT(in) :: ndim
!! Dimension of arrays deltaout, deltain
INTEGER, INTENT(in) :: iter
!! Current iteration number
INTEGER, INTENT(in) :: n_iter
!! Number of iterations used in the mixing
!
REAL(KIND = DP), INTENT(in) :: alphamix
!! Mixing factor (0 < alphamix <= 1)
REAL(KIND = DP), INTENT(inout) :: deltaout(ndim)
!! output delta at current iteration
REAL(KIND = DP), INTENT(inout) :: deltain(ndim)
!! delta at previous iteration
REAL(KIND = DP), INTENT(inout) :: df(ndim, n_iter)
!! arrays containing info from previous iterations
REAL(KIND = DP), INTENT(inout) :: dv(ndim, n_iter)
!! arrays containing info from previous iterations
!
IF (alphamix < zero ) THEN
CALL mix_linear(ndim, deltaout, deltain, alphamix)
ELSE
CALL mix_broyden(ndim, deltaout, deltain, alphamix, iter, n_iter, conv, df, dv)
ENDIF
!
RETURN
!
!-----------------------------------------------------------------------
END SUBROUTINE mix_wrap
!-----------------------------------------------------------------------
!
!-----------------------------------------------------------------------
SUBROUTINE mix_linear(ndim, arout, arin, mixf)
!-----------------------------------------------------------------------
!!
!! SH: Simple linear mixing for gap, normalization, shift, etc (Nov 2021).
!!
!
USE kinds, ONLY : DP
!
IMPLICIT NONE
!
INTEGER, INTENT(in) :: ndim
!! Dimension of arrays deltaout, deltain
!
REAL(KIND = DP), INTENT(in) :: mixf
!! Mixing factor (0 < alphamix <= 1)
REAL(KIND = DP), INTENT(inout) :: arout(ndim)
!! output delta at current iteration
REAL(KIND = DP), INTENT(inout) :: arin(ndim)
!! delta at previous iteration
!
! Local variables
INTEGER :: i
!
DO i = 1, ndim
arin(i) = DABS(mixf) * arin(i) + (1.d0 - DABS(mixf)) * arout(i)
ENDDO
!
!-----------------------------------------------------------------------
END SUBROUTINE mix_linear
!-----------------------------------------------------------------------
!
!!!!!
!-----------------------------------------------------------------------
SUBROUTINE mix_broyden(ndim, deltaout, deltain, alphamix, iter, n_iter, conv, df, dv)
!-----------------------------------------------------------------------

2
EPW/src/wan2bloch.f90
View File

@ -1868,7 +1868,7 @@
na = MOD(irn - 1, nat) + 1
!
DO iw = 1, dims
CALL ZAXPY(nrr_k * 3, cfac(iw, na, ir), epmatwp(iw, :, :, 3 * (na - 1) + 1:3 * na, ir), 1, &
CALL ZAXPY(nbnd * nrr_k * 3, cfac(iw, na, ir), epmatwp(iw, :, :, 3 * (na - 1) + 1:3 * na, ir), 1, &
eptmp(iw, :, :, 3 * (na - 1) + 1:3 * na), 1)
ENDDO
ENDDO

6
PP/src/open_grid.f90
View File

@ -38,6 +38,9 @@ PROGRAM open_grid
USE extfield, ONLY : gate
USE esm, ONLY : esm_z_inv
USE rism_module, ONLY : lrism
USE command_line_options, ONLY : nband_, ntg_
USE mp_pools, ONLY : intra_pool_comm
USE mp_exx, ONLY : mp_start_exx
!
IMPLICIT NONE
!
@ -133,7 +136,8 @@ PROGRAM open_grid
nq3 = -1
ecutfock = 4*ecutwfc
use_ace = .false.
CALL mp_start_exx (nband_, ntg_, intra_pool_comm)
CALL exx_grid_init()
CALL exx_mp_init()
!

2
PW/src/pw_restart_new.f90
View File

@ -989,7 +989,7 @@ MODULE pw_restart_new
igk_l2g_kdip(:), ngk(ik), tpiba*bg(:,1), tpiba*bg(:,2), &
tpiba*bg(:,3), mill_k, 1.D0 )
!
IF ( (my_bgrp_id == root_bgrp_id) .and. exx_is_active()) then
IF ( (my_bgrp_id == root_bgrp_id) .and. exx_is_active() .and. allocated(xi)) then
CALL write_wfc( iunpun, &
filenameace, root_bgrp, intra_bgrp_comm, ik_g, tpiba*xk(:,ik), &
ispin, nspin, xi(:,:,ik), npw_g, gamma_only, nbnd, &

1656
TDDFPT/examples/example19/reference/Fe.plot_chi.dat
View File

File diff suppressed because it is too large Load Diff

6
TDDFPT/examples/example19/reference/Fe.scf.in
View File

@ -2,8 +2,8 @@
calculation='scf'
restart_mode='from_scratch',
prefix='Fe'
pseudo_dir = '/g100_work/Sis22_baroni/obaseggi/q-e-kpoints/pseudo/'
outdir='/g100_work/Sis22_baroni/obaseggi/q-e-kpoints/tempdir/'
pseudo_dir = '/scratch/obaseggi/q-e-develop/pseudo/'
outdir='/scratch/obaseggi/q-e-develop/tempdir/'
/
&system
nosym = .true.
@ -32,4 +32,4 @@ Fe 55.85 Fe.lda-pseudoDojo.UPF
ATOMIC_POSITIONS alat
Fe 0.00000000 0.00000000 0.00000000
K_POINTS automatic
2 2 2 0 0 0
3 3 3 0 0 0

511
TDDFPT/examples/example19/reference/Fe.scf.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.7.0 starts on 12May2022 at 15:51:24
Program PWSCF v.7.0 starts on 1Jun2022 at 15:33:35
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -13,7 +13,7 @@
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
236568 MiB available memory on the printing compute node when the environment starts
552 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
@ -68,7 +68,7 @@
PseudoPot. # 1 for Fe read from file:
/g100_work/Sis22_baroni/obaseggi/q-e-kpoints/pseudo/Fe.lda-pseudoDojo.UPF
/scratch/obaseggi/q-e-develop/pseudo/Fe.lda-pseudoDojo.UPF
MD5 check sum: b1fb9d3cb1d156aba92c681262384fac
Pseudo is Norm-conserving + core correction, Zval = 16.0
Generated using ONCVPSP code by D. R. Hamann
@ -92,20 +92,39 @@
site n. atom positions (alat units)
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 8 Gaussian smearing, width (Ry)= 0.0200
number of k points= 27 Gaussian smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.1250000
k( 3) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.1250000
k( 4) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.1250000
k( 5) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.1250000
k( 6) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.1250000
k( 7) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.1250000
k( 8) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.1250000
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370
k( 2) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0370370
k( 3) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370
k( 4) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0370370
k( 5) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0370370
k( 6) = ( -0.3333333 0.6666667 -0.3333333), wk = 0.0370370
k( 7) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0370370
k( 8) = ( 0.3333333 -0.6666667 0.3333333), wk = 0.0370370
k( 9) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0370370
k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370
k( 11) = ( 0.3333333 -0.3333333 0.6666667), wk = 0.0370370
k( 12) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370
k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370
k( 14) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0370370
k( 15) = ( 0.0000000 0.6666667 -0.0000000), wk = 0.0370370
k( 16) = ( 0.6666667 -0.3333333 0.3333333), wk = 0.0370370
k( 17) = ( 0.6666667 -0.6666667 0.6666667), wk = 0.0370370
k( 18) = ( 0.6666667 0.0000000 -0.0000000), wk = 0.0370370
k( 19) = ( -0.3333333 0.0000000 -0.3333333), wk = 0.0370370
k( 20) = ( -0.3333333 -0.3333333 -0.0000000), wk = 0.0370370
k( 21) = ( -0.3333333 0.3333333 -0.6666667), wk = 0.0370370
k( 22) = ( -0.6666667 0.3333333 -0.3333333), wk = 0.0370370
k( 23) = ( -0.6666667 0.0000000 -0.0000000), wk = 0.0370370
k( 24) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0370370
k( 25) = ( 0.0000000 -0.3333333 -0.3333333), wk = 0.0370370
k( 26) = ( 0.0000000 -0.6666667 -0.0000000), wk = 0.0370370
k( 27) = ( 0.0000000 0.0000000 -0.6666667), wk = 0.0370370
Dense grid: 959 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 3.90 MB
Estimated max dynamical RAM per process > 5.55 MB
Check: negative core charge= -0.006143
Generating pointlists ...
@ -133,236 +152,458 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.6
total cpu time spent up to now is 0.3 secs
total cpu time spent up to now is 0.6 secs
total energy = -235.51714759 Ry
estimated scf accuracy < 10.47581872 Ry
total energy = -235.06487976 Ry
estimated scf accuracy < 10.85308878 Ry
total magnetization = 0.00 -0.00 0.75 Bohr mag/cell
absolute magnetization = 0.75 Bohr mag/cell
total magnetization = 0.00 0.00 1.03 Bohr mag/cell
absolute magnetization = 1.03 Bohr mag/cell
iteration # 2 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total cpu time spent up to now is 0.9 secs
total energy = -233.98535069 Ry
estimated scf accuracy < 2.88383016 Ry
total energy = -233.14410197 Ry
estimated scf accuracy < 3.21415496 Ry
total magnetization = 0.00 -0.00 1.44 Bohr mag/cell
absolute magnetization = 1.44 Bohr mag/cell
total magnetization = -0.00 0.00 1.03 Bohr mag/cell
absolute magnetization = 1.03 Bohr mag/cell
iteration # 3 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total cpu time spent up to now is 1.3 secs
total energy = -234.30964291 Ry
estimated scf accuracy < 0.14900679 Ry
total energy = -233.69632507 Ry
estimated scf accuracy < 0.21739860 Ry
total magnetization = 0.00 -0.00 1.50 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
total magnetization = 0.00 0.00 1.41 Bohr mag/cell
absolute magnetization = 1.41 Bohr mag/cell
iteration # 4 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 9.31E-04, avg # of iterations = 2.0
ethr = 1.36E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total cpu time spent up to now is 1.6 secs
total energy = -234.31184294 Ry
estimated scf accuracy < 0.02481576 Ry
total energy = -233.66992068 Ry
estimated scf accuracy < 0.18510792 Ry
total magnetization = 0.00 -0.00 1.50 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
total magnetization = 0.00 0.00 1.12 Bohr mag/cell
absolute magnetization = 1.12 Bohr mag/cell
iteration # 5 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.55E-04, avg # of iterations = 2.2
ethr = 1.16E-03, avg # of iterations = 2.1
total cpu time spent up to now is 0.8 secs
total cpu time spent up to now is 1.9 secs
total energy = -234.31547274 Ry
estimated scf accuracy < 0.00011585 Ry
total energy = -233.70365164 Ry
estimated scf accuracy < 0.00029105 Ry
total magnetization = 0.00 -0.00 1.50 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
total magnetization = 0.00 0.00 1.30 Bohr mag/cell
absolute magnetization = 1.31 Bohr mag/cell
iteration # 6 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 7.24E-07, avg # of iterations = 2.5
ethr = 1.82E-06, avg # of iterations = 3.4
total cpu time spent up to now is 0.9 secs
total cpu time spent up to now is 2.2 secs
total energy = -234.31539028 Ry
estimated scf accuracy < 0.00026140 Ry
total energy = -233.70375282 Ry
estimated scf accuracy < 0.00013039 Ry
total magnetization = 0.00 -0.00 1.50 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
total magnetization = 0.00 0.00 1.31 Bohr mag/cell
absolute magnetization = 1.31 Bohr mag/cell
iteration # 7 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 7.24E-07, avg # of iterations = 2.0
ethr = 8.15E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total cpu time spent up to now is 2.5 secs
total energy = -234.31542295 Ry
estimated scf accuracy < 0.00000017 Ry
total energy = -233.70376754 Ry
estimated scf accuracy < 0.00001071 Ry
total magnetization = 0.00 -0.00 1.50 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
total magnetization = 0.00 0.00 1.30 Bohr mag/cell
absolute magnetization = 1.30 Bohr mag/cell
iteration # 8 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.06E-09, avg # of iterations = 2.1
ethr = 6.69E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total cpu time spent up to now is 2.8 secs
total energy = -234.31542291 Ry
estimated scf accuracy < 0.00000010 Ry
total energy = -233.70377137 Ry
estimated scf accuracy < 0.00000184 Ry
total magnetization = 0.00 -0.00 1.50 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
total magnetization = 0.00 0.00 1.31 Bohr mag/cell
absolute magnetization = 1.31 Bohr mag/cell
iteration # 9 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 6.03E-10, avg # of iterations = 2.0
ethr = 1.15E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total cpu time spent up to now is 3.1 secs
total energy = -234.31542292 Ry
estimated scf accuracy < 4.1E-10 Ry
total energy = -233.70377096 Ry
estimated scf accuracy < 0.00000076 Ry
total magnetization = 0.00 -0.00 1.50 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
total magnetization = 0.00 0.00 1.31 Bohr mag/cell
absolute magnetization = 1.31 Bohr mag/cell
iteration # 10 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.55E-12, avg # of iterations = 2.0
ethr = 4.77E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.4 secs
total energy = -233.70377115 Ry
estimated scf accuracy < 0.00000001 Ry
total magnetization = 0.00 0.00 1.31 Bohr mag/cell
absolute magnetization = 1.31 Bohr mag/cell
iteration # 11 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 8.31E-11, avg # of iterations = 1.0
total cpu time spent up to now is 3.6 secs
total energy = -233.70377115 Ry
estimated scf accuracy < 3.2E-09 Ry
total magnetization = 0.00 0.00 1.31 Bohr mag/cell
absolute magnetization = 1.31 Bohr mag/cell
iteration # 12 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.02E-11, avg # of iterations = 2.0
total cpu time spent up to now is 3.9 secs
total energy = -233.70377115 Ry
estimated scf accuracy < 1.9E-10 Ry
total magnetization = 0.00 0.00 1.31 Bohr mag/cell
absolute magnetization = 1.31 Bohr mag/cell
iteration # 13 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.16E-12, avg # of iterations = 2.0
total cpu time spent up to now is 4.2 secs
total energy = -233.70377114 Ry
estimated scf accuracy < 1.1E-09 Ry
total magnetization = 0.00 0.00 1.31 Bohr mag/cell
absolute magnetization = 1.31 Bohr mag/cell
iteration # 14 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.16E-12, avg # of iterations = 2.2
total cpu time spent up to now is 4.5 secs
total energy = -233.70377115 Ry
estimated scf accuracy < 3.7E-10 Ry
total magnetization = 0.00 0.00 1.31 Bohr mag/cell
absolute magnetization = 1.31 Bohr mag/cell
iteration # 15 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.16E-12, avg # of iterations = 2.0
total cpu time spent up to now is 4.8 secs
total energy = -233.70377112 Ry
estimated scf accuracy < 1.9E-10 Ry
total magnetization = 0.00 0.00 1.31 Bohr mag/cell
absolute magnetization = 1.31 Bohr mag/cell
iteration # 16 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.16E-12, avg # of iterations = 3.1
total cpu time spent up to now is 5.2 secs
total energy = -233.70377114 Ry
estimated scf accuracy < 1.3E-11 Ry
total magnetization = 0.00 0.00 1.30 Bohr mag/cell
absolute magnetization = 1.30 Bohr mag/cell
iteration # 17 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.1
total cpu time spent up to now is 5.5 secs
total energy = -233.70377115 Ry
estimated scf accuracy < 2.9E-12 Ry
total magnetization = 0.00 0.00 1.30 Bohr mag/cell
absolute magnetization = 1.30 Bohr mag/cell
iteration # 18 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 5.8 secs
total energy = -233.70377115 Ry
estimated scf accuracy < 1.0E-12 Ry
total magnetization = 0.00 0.00 1.30 Bohr mag/cell
absolute magnetization = 1.30 Bohr mag/cell
iteration # 19 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 13.692067 (integrated on a sphere of radius 0.357)
magnetization : 0.000070 -0.000028 1.396909
magnetization/charge: 0.000005 -0.000002 0.102023
polar coord.: r, theta, phi [deg] : 1.396909 0.003087 -21.594072
charge : 13.795536 (integrated on a sphere of radius 0.357)
magnetization : 0.000278 0.000212 1.197442
magnetization/charge: 0.000020 0.000015 0.086799
polar coord.: r, theta, phi [deg] : 1.197442 0.016734 37.281864
==============================================================================
total cpu time spent up to now is 1.3 secs
total cpu time spent up to now is 6.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 135 PWs) bands (ev):
-106.4204-105.7340 -52.0824 -52.0824 -52.0824 -51.0374 -51.0374 -51.0374
8.7056 9.3367 16.5544 16.5544 16.5544 17.5259 17.5259 17.5259
22.3640 22.3640 24.2086 24.2086 44.0511 44.0511 44.0511 44.4994
-106.6032-106.0270 -52.0241 -52.0241 -52.0241 -51.1418 -51.1418 -51.1418
8.7625 9.3305 16.6971 16.6971 16.6971 17.8095 17.8095 17.8095
22.7544 22.7544 23.8961 23.8961 44.0658 44.0659 44.0659 44.5032
k = 0.0000 0.5000-0.5000 ( 118 PWs) bands (ev):
k = 0.0000-0.3333 0.3333 ( 112 PWs) bands (ev):
-106.3234-105.6259 -49.6803 -48.5821 -48.0490 -47.1695 -46.9750 -46.0630
14.3815 15.2516 18.5019 19.3927 20.7637 21.2469 22.6245 23.0210
24.4870 24.6577 27.1971 27.5774 28.3500 28.6469 38.2752 38.8653
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
25.1697 26.1002 26.2486 27.2740 34.2307 35.0480 40.3350 40.7948
k = 0.5000-0.5000 0.0000 ( 118 PWs) bands (ev):
k = 0.0000 0.3333-0.3333 ( 112 PWs) bands (ev):
-106.3234-105.6259 -49.6803 -48.5821 -48.0490 -47.1695 -46.9750 -46.0630
14.3815 15.2516 18.5019 19.3927 20.7637 21.2469 22.6245 23.0210
24.4870 24.6577 27.1971 27.5774 28.3500 28.6469 38.2752 38.8653
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
25.1697 26.1002 26.2486 27.2740 34.2307 35.0480 40.3350 40.7948
k = 0.5000 0.0000-0.5000 ( 118 PWs) bands (ev):
k =-0.3333 0.3333 0.0000 ( 112 PWs) bands (ev):
-106.3234-105.6259 -49.6803 -48.5821 -48.0490 -47.1695 -46.9750 -46.0630
14.3815 15.2516 18.5019 19.3927 20.7637 21.2469 22.6245 23.0210
24.4870 24.6577 27.1971 27.5774 28.3500 28.6469 38.2752 38.8653
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
25.1697 26.1002 26.2486 27.2740 34.2307 35.0479 40.3350 40.7948
k =-0.5000 0.0000-0.5000 ( 118 PWs) bands (ev):
k =-0.3333 0.0000 0.3333 ( 112 PWs) bands (ev):
-106.3234-105.6259 -49.6803 -48.5821 -48.0490 -47.1695 -46.9750 -46.0630
14.3815 15.2516 18.5019 19.3927 20.7637 21.2469 22.6245 23.0210
24.4870 24.6577 27.1971 27.5774 28.3500 28.6469 38.2752 38.8653
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
25.1697 26.1002 26.2486 27.2740 34.2307 35.0479 40.3350 40.7948
k =-0.5000 0.5000-1.0000 ( 118 PWs) bands (ev):
k =-0.3333 0.6667-0.3333 ( 122 PWs) bands (ev):
-106.3234-105.6259 -49.6803 -48.5821 -48.0490 -47.1695 -46.9750 -46.0630
14.3815 15.2516 18.5019 19.3927 20.7637 21.2469 22.6245 23.0210
24.4870 24.6577 27.1971 27.5774 28.3500 28.6469 38.2752 38.8653
-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
k = 0.0000-0.5000-0.5000 ( 118 PWs) bands (ev):
k = 0.3333-0.3333 0.0000 ( 112 PWs) bands (ev):
-106.3234-105.6259 -49.6803 -48.5821 -48.0490 -47.1695 -46.9750 -46.0630
14.3815 15.2516 18.5019 19.3927 20.7637 21.2469 22.6245 23.0210
24.4870 24.6577 27.1971 27.5774 28.3500 28.6469 38.2752 38.8653
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
25.1697 26.1002 26.2486 27.2740 34.2307 35.0479 40.3350 40.7948
k = 0.0000 0.0000-1.0000 ( 116 PWs) bands (ev):
k = 0.3333-0.6667 0.3333 ( 122 PWs) bands (ev):
-106.3947-105.7024 -48.7461 -48.7461 -48.7461 -47.6537 -47.6537 -47.6537
16.4273 16.4273 17.7662 17.7662 24.9299 24.9299 24.9299 26.0277
26.0277 26.0277 29.8077 29.8077 29.8077 30.3041 30.3041 30.3041
-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
the Fermi energy is 24.2564 ev
k = 0.3333 0.0000-0.3333 ( 112 PWs) bands (ev):
! total energy = -234.31542292 Ry
estimated scf accuracy < 9.2E-13 Ry
smearing contrib. (-TS) = -0.00391600 Ry
internal energy E=F+TS = -234.31150692 Ry
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
25.1697 26.1002 26.2486 27.2740 34.2307 35.0479 40.3350 40.7948
k = 0.3333 0.0000 0.3333 ( 112 PWs) bands (ev):
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
25.1697 26.1002 26.2486 27.2740 34.2307 35.0479 40.3350 40.7948
k = 0.3333-0.3333 0.6667 ( 122 PWs) bands (ev):
-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
k = 0.3333 0.3333-0.0000 ( 112 PWs) bands (ev):
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
25.1697 26.1002 26.2486 27.2740 34.2307 35.0479 40.3350 40.7948
k = 0.0000 0.3333 0.3333 ( 112 PWs) bands (ev):
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
25.1697 26.1002 26.2486 27.2740 34.2307 35.0480 40.3350 40.7948
k = 0.0000 0.0000 0.6667 ( 116 PWs) bands (ev):
-106.5096-105.9293 -48.5428 -47.9487 -47.9487 -47.6162 -47.0125 -47.0125
16.4640 17.1711 18.1942 19.0875 22.8343 23.1954 23.1954 23.7604
24.0733 24.2279 24.2279 25.2540 35.5910 35.5910 36.3289 36.3289
k = 0.0000 0.6667-0.0000 ( 116 PWs) bands (ev):
-106.5096-105.9293 -48.5428 -47.9487 -47.9487 -47.6162 -47.0125 -47.0125
16.4640 17.1711 18.1942 19.0875 22.8343 23.1954 23.1954 23.7604
24.0733 24.2279 24.2279 25.2540 35.5910 35.5910 36.3289 36.3289
k = 0.6667-0.3333 0.3333 ( 122 PWs) bands (ev):
-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
k = 0.6667-0.6667 0.6667 ( 122 PWs) bands (ev):
-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
k = 0.6667 0.0000-0.0000 ( 116 PWs) bands (ev):
-106.5096-105.9293 -48.5428 -47.9487 -47.9487 -47.6162 -47.0125 -47.0125
16.4640 17.1711 18.1942 19.0875 22.8343 23.1954 23.1954 23.7604
24.0733 24.2279 24.2279 25.2540 35.5910 35.5910 36.3289 36.3289
k =-0.3333 0.0000-0.3333 ( 112 PWs) bands (ev):
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
25.1697 26.1002 26.2486 27.2740 34.2307 35.0479 40.3350 40.7948
k =-0.3333-0.3333-0.0000 ( 112 PWs) bands (ev):
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
25.1697 26.1002 26.2486 27.2740 34.2307 35.0479 40.3350 40.7948
k =-0.3333 0.3333-0.6667 ( 122 PWs) bands (ev):
-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
k =-0.6667 0.3333-0.3333 ( 122 PWs) bands (ev):
-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
k =-0.6667 0.0000-0.0000 ( 116 PWs) bands (ev):
-106.5096-105.9293 -48.5428 -47.9487 -47.9487 -47.6162 -47.0125 -47.0125
16.4640 17.1711 18.1942 19.0875 22.8343 23.1954 23.1954 23.7604
24.0733 24.2279 24.2279 25.2540 35.5910 35.5910 36.3289 36.5544
k =-0.6667 0.6667-0.6667 ( 122 PWs) bands (ev):
-106.5162-105.9365 -50.4079 -49.5070 -48.5749 -48.5749 -47.6478 -47.6478
16.3459 17.2593 18.4319 18.4319 19.2403 19.2403 23.2989 23.2989
24.4264 24.4264 26.1646 27.0754 31.2534 31.2534 32.1517 32.1517
k = 0.0000-0.3333-0.3333 ( 112 PWs) bands (ev):
-106.4260-105.8422 -46.7615 -46.6838 -46.4446 -45.8181 -45.7355 -45.4910
13.3073 13.9237 19.2865 19.8352 20.3107 20.6719 24.0404 25.0973
25.1697 26.1002 26.2486 27.2740 34.2307 35.0480 40.3350 40.7948
k = 0.0000-0.6667-0.0000 ( 116 PWs) bands (ev):
-106.5096-105.9293 -48.5428 -47.9487 -47.9487 -47.6162 -47.0125 -47.0125
16.4640 17.1711 18.1942 19.0875 22.8343 23.1954 23.1954 23.7604
24.0733 24.2279 24.2279 25.2540 35.5910 35.5910 36.3289 36.5547
k = 0.0000 0.0000-0.6667 ( 116 PWs) bands (ev):
-106.5096-105.9293 -48.5428 -47.9487 -47.9487 -47.6162 -47.0125 -47.0125
16.4640 17.1711 18.1942 19.0875 22.8343 23.1954 23.1954 23.7604
24.0733 24.2279 24.2279 25.2540 35.5910 35.5910 36.3289 36.3289
the Fermi energy is 24.1850 ev
! total energy = -233.70377115 Ry
estimated scf accuracy < 2.5E-13 Ry
smearing contrib. (-TS) = -0.00716347 Ry
internal energy E=F+TS = -233.69660767 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -67.03440950 Ry
hartree contribution = 35.64952627 Ry
xc contribution = -30.59148432 Ry
one-electron contribution = -66.50353560 Ry
hartree contribution = 35.69499539 Ry
xc contribution = -30.55292809 Ry
ewald contribution = -172.33513937 Ry
total magnetization = 0.00 -0.00 1.50 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
total magnetization = 0.00 0.00 1.30 Bohr mag/cell
absolute magnetization = 1.30 Bohr mag/cell
convergence has been achieved in 10 iterations
convergence has been achieved in 19 iterations
Writing all to output data dir /g100_work/Sis22_baroni/obaseggi/q-e-kpoints/tempdir/Fe.save/
Writing all to output data dir /scratch/obaseggi/q-e-develop/tempdir/Fe.save/
init_run : 0.05s CPU 0.09s WALL ( 1 calls)
electrons : 1.15s CPU 1.19s WALL ( 1 calls)
init_run : 0.11s CPU 0.11s WALL ( 1 calls)
electrons : 5.74s CPU 5.95s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.07s WALL ( 1 calls)
wfcinit : 0.09s CPU 0.09s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.97s CPU 1.01s WALL ( 10 calls)
sum_band : 0.16s CPU 0.16s WALL ( 10 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 11 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 10 calls)
c_bands : 4.91s CPU 5.08s WALL ( 19 calls)
sum_band : 0.80s CPU 0.84s WALL ( 19 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 20 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 19 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 168 calls)
init_us_2:cp : 0.00s CPU 0.00s WALL ( 168 calls)
cegterg : 0.94s CPU 0.97s WALL ( 80 calls)
init_us_2 : 0.03s CPU 0.03s WALL ( 1053 calls)
init_us_2:cp : 0.02s CPU 0.03s WALL ( 1053 calls)
cegterg : 4.77s CPU 4.93s WALL ( 513 calls)
Called by *egterg:
cdiaghg : 0.17s CPU 0.20s WALL ( 276 calls)
h_psi : 0.75s CPU 0.78s WALL ( 284 calls)
g_psi : 0.00s CPU 0.00s WALL ( 196 calls)
cdiaghg : 0.74s CPU 0.76s WALL ( 1687 calls)
h_psi : 3.75s CPU 3.89s WALL ( 1714 calls)
g_psi : 0.03s CPU 0.03s WALL ( 1174 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.01s WALL ( 284 calls)
vloc_psi : 0.73s CPU 0.75s WALL ( 284 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 284 calls)
h_psi:calbec : 0.04s CPU 0.04s WALL ( 1714 calls)
vloc_psi : 3.63s CPU 3.77s WALL ( 1714 calls)
add_vuspsi : 0.06s CPU 0.07s WALL ( 1714 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 284 calls)
fft : 0.00s CPU 0.00s WALL ( 93 calls)
ffts : 0.00s CPU 0.00s WALL ( 40 calls)
fftw : 0.71s CPU 0.73s WALL ( 24036 calls)
calbec : 0.03s CPU 0.04s WALL ( 1714 calls)
fft : 0.00s CPU 0.00s WALL ( 174 calls)
ffts : 0.00s CPU 0.00s WALL ( 76 calls)
fftw : 3.53s CPU 3.67s WALL ( 149924 calls)
Parallel routines
PWSCF : 1.23s CPU 1.37s WALL
PWSCF : 5.87s CPU 6.15s WALL
This run was terminated on: 15:51:25 12May2022
This run was terminated on: 15:33:41 1Jun2022
=------------------------------------------------------------------------------=
JOB DONE.

6
TDDFPT/examples/example19/reference/Fe.tddfpt.in
View File

@ -1,14 +1,14 @@
&lr_input
prefix = 'Fe',
outdir = '/g100_work/Sis22_baroni/obaseggi/q-e-kpoints/tempdir/',
outdir = '/scratch/obaseggi/q-e-develop/tempdir/',
restart_step = 200,
restart = .false.
/
&lr_control
itermax = 1600,
itermax = 150,
q1 = 0.1d0,
q2 = 0.1d0,
q3 = 0.0d0,
pseudo_hermitian = .true.
pseudo_hermitian = .false.
ipol = 2
/

14313
TDDFPT/examples/example19/reference/Fe.tddfpt.out
View File

File diff suppressed because it is too large Load Diff

15
TDDFPT/examples/example19/reference/Fe.tddfpt_pp.in
View File

@ -1,13 +1,14 @@
&lr_input
prefix = 'Fe',
outdir = '/g100_work/Sis22_baroni/obaseggi/q-e-kpoints/tempdir/',
outdir = '/scratch/obaseggi/q-e-develop/tempdir/',
magnons = .true.,
itermax0 = 1600,
itermax = 20000,
extrapolation='osc',
epsil = 0.1,
units = 3
itermax0 = 150,
itermax = 150,
extrapolation='no',
epsil = 0.5,
ipol = 2,
start = 0.0d0,
start = 1780.0d0,
increment = 0.1d0,
end = 15.0d0
end = 1820.0d0
/

31
TDDFPT/examples/example19/reference/Fe.tddfpt_pp.out
View File

@ -1,6 +1,6 @@
Warning: Only a single CPU will be used!
Program TDDFPT_PP v.7.0 starts on 12May2022 at 15:59:13
Program TDDFPT_PP v.7.0 starts on 1Jun2022 at 15:35:44
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -14,42 +14,25 @@
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
230428 MiB available memory on the printing compute node when the environment starts
501 MiB available memory on the printing compute node when the environment starts
Reading 1600 Lanczos steps for direction 1
1600 steps will be considered
Reading 150 Lanczos steps for direction 1
150 steps will be considered
Polarization direction:1
Lanczos coefficients:
Average = 13.88104921
Average oscillation amplitude = -0.01172207
Average alpha = 0.00013221 0.00000000
Average alpha oscillation amplitude = 0.00186079 0.00000000
Average gamma = 13.88104921 0.00000000
Average gamma oscillation amplitude = -0.01172207 -0.00000000
Extrapolation = osc
ip = 1
Average beta = 13.88104921
Average beta oscillation amplitude = -0.01172207
Average alpha = 0.00000000 0.00000000
Average alpha oscillation amplitude = 0.00000000 0.00000000
Average gamma = 13.88104921 0.00000000
Average gamma oscillation amplitude = -0.01172207 0.00000000
Data ready, starting to calculate observables...
Broadening = 0.10000000 meV
Broadening = 0.50000000 meV
Output file name: Fe.plot_chi.dat
chi_i_j: magnetization-magnetization tensor in units of mu_B^2 / meV
TDDFPT_PP : 0.21s CPU 0.26s WALL
TDDFPT_PP : 0.01s CPU 0.01s WALL
This run was terminated on: 15:59:13 12May2022
This run was terminated on: 15:35:44 1Jun2022
=------------------------------------------------------------------------------=
JOB DONE.

18
TDDFPT/examples/example19/run_example
View File

@ -123,7 +123,7 @@ Fe 55.85 Fe.lda-pseudoDojo.UPF
ATOMIC_POSITIONS alat
Fe 0.00000000 0.00000000 0.00000000
K_POINTS automatic
2 2 2 0 0 0
3 3 3 0 0 0
EOF
$ECHO " Running the SCF calculation for $PREFIX..."
$PW_COMMAND < $PREFIX.scf.in > $PREFIX.scf.out
@ -139,11 +139,11 @@ cat > $PREFIX.tddfpt.in << EOF
restart = .false.
/
&lr_control
itermax = 1600,
itermax = 150,
q1 = 0.1d0,
q2 = 0.1d0,
q3 = 0.0d0,
pseudo_hermitian = .true.
pseudo_hermitian = .false.
ipol = 2
/
EOF
@ -159,14 +159,14 @@ cat > $PREFIX.tddfpt_pp.in << EOF
outdir = '$TMP_DIR/',
magnons = .true.,
units = 3
itermax0 = 1600,
itermax = 20000,
extrapolation='osc',
epsil = 0.1,
itermax0 = 150,
itermax = 150,
extrapolation='no',
epsil = 0.5,
ipol = 2,
start = 0.0d0,
start = 1780.0d0,
increment = 0.1d0,
end = 15.0d0
end = 1820.0d0
/
EOF
$ECHO " Running the postprocessing spectrum calculation for $PREFIX..."

4
TDDFPT/src/lr_read_wf.f90
View File

@ -41,6 +41,9 @@ SUBROUTINE lr_read_wf()
USE xc_lib, ONLY : xclib_dft_is
USE lr_exx_kernel, ONLY : lr_exx_revc0_init, lr_exx_alloc, &
lr_exx_restart
USE mp_exx, ONLY : mp_start_exx
USE mp_pools, ONLY : intra_pool_comm
USE command_line_options, ONLY : nband_, ntg_
USE wavefunctions, ONLY : evc
USE buffers, ONLY : open_buffer
USE qpoint, ONLY : nksq
@ -85,6 +88,7 @@ SUBROUTINE lr_read_wf()
!
! set_ace=.false. disables Lin Lin's ACE for TD-DFPT
!
CALL mp_start_exx (nband_, ntg_, intra_pool_comm)
CALL lr_exx_restart( set_ace=.false.)
!
IF (.NOT. no_hxc) THEN

9
XClib/qe_drivers_gga.f90
View File

@ -85,7 +85,12 @@ SUBROUTINE gcxc( length, rho_in, grho_in, sx_out, sc_out, v1x_out, &
err_out = 0
!
#if defined(_OPENACC)
! ... workaround for atomic-related bug in hpc_sdk 21.5 and older
#if defined(__PGI) && (__PGIC__ < 21 || (__PGIC__ == 21 && __PGIC_MINOR__ < 7))
!$acc data present( rho_in, grho_in, sx_out, sc_out, v1x_out, v2x_out, v1c_out, v2c_out )
#else
!$acc data present( rho_in, grho_in, sx_out, sc_out, v1x_out, v2x_out, v1c_out, v2c_out ) copy( err_out )
#endif
!$acc parallel loop
#else
!$omp parallel if(ntids==1) default(none) &
@ -508,7 +513,11 @@ SUBROUTINE gcx_spin( length, rho_in, grho2_in, sx_tot, v1x_out, v2x_out, err_out
err_out = 0
!
#if defined(_OPENACC)
#if defined(__PGI) && (__PGIC__ < 21 || (__PGIC__ == 21 && __PGIC_MINOR__ < 7))
!$acc data present( rho_in, grho2_in, sx_tot, v1x_out, v2x_out )
#else
!$acc data present( rho_in, grho2_in, sx_tot, v1x_out, v2x_out ) copy( err_out )
#endif
!$acc parallel loop
#else
!$omp parallel if(ntids==1) default(none) &

246
test-suite/epw_hall/benchmark.out.git.inp=epw2.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.4b starts on 1Jul2021 at 9:49:42
Program EPW v.5.4.1 starts on 4Feb2022 at 9:29:14
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -41,7 +41,7 @@
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
45835 MiB available memory on the printing compute node when the environment starts
6260 MiB available memory on the printing compute node when the environment starts
Reading input from epw2.in
@ -62,7 +62,7 @@
--
bravais-lattice index = 987654321
bravais-lattice index = 0
lattice parameter (a_0) = 0.0000 a.u.
unit-cell volume = 0.0000 (a.u.)^3
number of atoms/cell = 0
@ -141,8 +141,8 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 14Mb
VmPeak = 332Mb
Memory usage: VmHWM = 12Mb
VmPeak = 243Mb
===================================================================
Number of k-points inside fsthick * 1.2 in the full BZ: 712
@ -191,18 +191,18 @@
Save matrix elements larger than threshold: 0.173611111111E-24
Progression iq (fine) = 1000/ 2700
Adaptative smearing = Min: 48.109905 meV
Max: 364.221423 meV
Adaptative smearing = Min: 48.109904 meV
Max: 364.221426 meV
Progression iq (fine) = 2000/ 2700
Adaptative smearing = Min: 32.306804 meV
Max: 365.837652 meV
Max: 365.837654 meV
300.000 12.2236 0.999995E+13
epmatkqread automatically changed to .TRUE. as all scattering have been computed.
===================================================================
Memory usage: VmHWM = 19Mb
VmPeak = 355Mb
Memory usage: VmHWM = 17Mb
VmPeak = 243Mb
===================================================================
Number of elements per core 26982
@ -217,9 +217,9 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.34864E-22 0.199662E+03 0.138125E-17 0.118942E-17
0.138139E-17 0.199662E+03 0.506023E-16
0.118956E-17 0.506024E-16 0.199662E+03
300.000 12.2236 0.99999E+13 0.32663E-24 0.199662E+03 0.109043E-17 -0.104335E-18
0.109050E-17 0.199662E+03 -0.581644E-17
-0.104673E-18 -0.581658E-17 0.199662E+03
=============================================================================================
Start solving iterative Boltzmann Transport Equation
@ -232,11 +232,11 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.14859E-22 0.237728E+03 -0.138125E-17 -0.385107E-18
-0.879761E-17 0.237728E+03 -0.139098E-15
-0.847912E-17 -0.744857E-16 0.237728E+03
300.000 12.2236 0.99999E+13 -0.25622E-21 0.237729E+03 0.821562E-17 0.238539E-16
-0.508932E-18 0.237729E+03 -0.278591E-15
0.568928E-17 -0.122217E-15 0.237729E+03
0.237728E+03 Max error
0.237729E+03 Max error
Iteration number: 2
=============================================================================================
@ -244,11 +244,11 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.79429E-22 0.252250E+03 0.937875E-17 -0.566762E-18
0.974256E-17 0.252250E+03 0.306990E-15
-0.145090E-18 0.139738E-15 0.252250E+03
300.000 12.2236 0.99999E+13 0.59543E-22 0.252250E+03 0.119141E-14 0.378665E-16
-0.966986E-17 0.252250E+03 -0.399821E-15
0.943383E-17 0.521220E-15 0.252250E+03
0.145214E+02 Max error
0.145215E+02 Max error
Iteration number: 3
=============================================================================================
@ -256,11 +256,11 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.13236E-21 0.255921E+03 -0.327277E-18 0.591795E-17
0.109071E-17 0.255921E+03 -0.451938E-15
0.478015E-17 0.756488E-16 0.255921E+03
300.000 12.2236 0.99999E+13 -0.39712E-22 0.255922E+03 0.923345E-17 0.191855E-16
0.857915E-17 0.255922E+03 0.493799E-15
0.125423E-17 0.650710E-16 0.255922E+03
0.367160E+01 Max error
0.367161E+01 Max error
Iteration number: 4
=============================================================================================
@ -268,9 +268,9 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.15509E-21 0.257172E+03 -0.119112E-14 -0.133792E-16
-0.191942E-16 0.257172E+03 0.322801E-15
0.348995E-17 -0.445607E-15 0.257172E+03
300.000 12.2236 0.99999E+13 0.59345E-22 0.257172E+03 -0.144770E-18 0.133411E-16
0.191213E-16 0.257172E+03 0.135462E-16
-0.347067E-17 0.148972E-15 0.257172E+03
0.125008E+01 Max error
Iteration number: 5
@ -280,11 +280,11 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.52729E-22 0.257515E+03 0.118160E-14 -0.270018E-16
0.581495E-18 0.257515E+03 -0.557994E-15
0.114510E-17 0.456003E-15 0.257515E+03
300.000 12.2236 0.99999E+13 0.50148E-22 0.257515E+03 -0.654058E-18 -0.238160E-16
-0.901537E-17 0.257515E+03 -0.213928E-15
-0.341661E-17 -0.297871E-15 0.257515E+03
0.343189E+00 Max error
0.343191E+00 Max error
Iteration number: 6
=============================================================================================
@ -292,11 +292,11 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.33501E-22 0.257625E+03 -0.119890E-14 -0.380814E-16
-0.988769E-17 0.257625E+03 -0.493449E-15
-0.116338E-17 0.680516E-15 0.257625E+03
300.000 12.2236 0.99999E+13 0.72564E-23 0.257625E+03 -0.182152E-18 0.459649E-16
0.945146E-17 0.257625E+03 -0.274696E-15
0.137564E-21 -0.744138E-16 0.257625E+03
0.110409E+00 Max error
0.110410E+00 Max error
Iteration number: 7
=============================================================================================
@ -304,11 +304,11 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.69301E-22 0.257657E+03 -0.119892E-17 0.181505E-16
0.727330E-18 0.257657E+03 -0.463676E-15
0.114510E-17 -0.224476E-15 0.257657E+03
300.000 12.2236 0.99999E+13 -0.23161E-22 0.257657E+03 -0.144859E-18 -0.319967E-16
0.177404E-16 0.257657E+03 -0.283294E-15
0.590739E-17 -0.298962E-15 0.257657E+03
0.316201E-01 Max error
0.316203E-01 Max error
Iteration number: 8
=============================================================================================
@ -316,11 +316,11 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.72665E-22 0.257667E+03 0.291191E-18 0.953070E-17
-0.142001E-21 0.257667E+03 -0.441823E-15
0.936116E-17 0.223204E-15 0.257667E+03
300.000 12.2236 0.99999E+13 0.79528E-22 0.257667E+03 0.120133E-14 -0.145907E-16
-0.508790E-18 0.257667E+03 -0.274447E-15
0.354434E-17 0.438518E-15 0.257667E+03
0.987484E-02 Max error
0.987490E-02 Max error
Iteration number: 9
=============================================================================================
@ -328,11 +328,11 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.79216E-22 0.257670E+03 -0.119181E-14 0.501889E-17
0.901523E-17 0.257670E+03 -0.456307E-15
0.339896E-17 0.669937E-15 0.257670E+03
300.000 12.2236 0.99999E+13 0.14280E-21 0.257670E+03 0.120013E-14 -0.842709E-17
-0.872455E-18 0.257670E+03 -0.278523E-15
-0.432660E-21 0.437464E-15 0.257670E+03
0.289123E-02 Max error
0.289125E-02 Max error
Iteration number: 10
=============================================================================================
@ -340,11 +340,11 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.92888E-23 0.257670E+03 -0.617404E-18 0.141863E-16
0.879627E-17 0.257670E+03 -0.451220E-15
-0.443549E-17 0.223167E-15 0.257670E+03
300.000 12.2236 0.99999E+13 -0.67273E-23 0.257671E+03 -0.109270E-18 -0.392033E-17
-0.290392E-18 0.257671E+03 -0.278884E-15
0.126322E-16 -0.148935E-15 0.257671E+03
0.888790E-03 Max error
0.888797E-03 Max error
Iteration number: 11
=============================================================================================
The iteration reached the maximum but did not converge.
@ -361,11 +361,11 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.32752E-21 0.199662E+03 -0.530349E-03 0.100037E-14
0.530349E-03 0.199662E+03 -0.219564E-14
-0.386859E-14 0.429112E-15 0.199662E+03
300.000 12.2236 0.99999E+13 0.62259E-24 0.199662E+03 -0.530349E-03 -0.463629E-14
0.530349E-03 0.199662E+03 0.356539E-14
0.327465E-14 -0.617750E-14 0.199662E+03
0.580085E+02 Max error
0.580086E+02 Max error
=============================================================================================
Start solving iterative Boltzmann Transport Equation with B-field
@ -378,11 +378,11 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.16700E-21 0.237728E+03 -0.628691E-03 0.684363E-15
0.628691E-03 0.237728E+03 -0.288456E-14
-0.476263E-14 -0.149808E-14 0.237728E+03
300.000 12.2236 0.99999E+13 -0.32928E-21 0.237729E+03 -0.628692E-03 0.459767E-14
0.628692E-03 0.237729E+03 0.446030E-15
-0.359691E-14 0.111198E-14 0.237729E+03
0.380665E+02 Max error
0.380666E+02 Max error
Iteration number: 2
@ -391,11 +391,11 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.58934E-21 0.252250E+03 -0.911975E-03 0.367223E-14
0.911975E-03 0.252250E+03 -0.856037E-14
0.119620E-13 0.231386E-14 0.252250E+03
300.000 12.2236 0.99999E+13 -0.24656E-21 0.252250E+03 -0.911977E-03 0.153372E-13
0.911977E-03 0.252250E+03 -0.105716E-14
0.952483E-14 -0.302379E-15 0.252250E+03
0.145214E+02 Max error
0.145215E+02 Max error
Iteration number: 3
@ -404,11 +404,11 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.26642E-21 0.255921E+03 -0.978462E-03 0.247607E-14
0.978462E-03 0.255921E+03 -0.458861E-14
-0.952056E-14 0.982483E-14 0.255921E+03
300.000 12.2236 0.99999E+13 0.34129E-21 0.255922E+03 -0.978464E-03 -0.191419E-15
0.978464E-03 0.255922E+03 -0.477745E-14
-0.468918E-14 -0.103535E-14 0.255922E+03
0.367160E+01 Max error
0.367161E+01 Max error
Iteration number: 4
@ -417,9 +417,9 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.12536E-21 0.257172E+03 -0.101479E-02 0.370351E-14
0.101479E-02 0.257172E+03 0.658797E-14
0.221329E-14 -0.276496E-14 0.257172E+03
300.000 12.2236 0.99999E+13 0.19159E-21 0.257172E+03 -0.101480E-02 -0.108934E-13
0.101480E-02 0.257172E+03 -0.984545E-14
0.395604E-14 0.526839E-14 0.257172E+03
0.125008E+01 Max error
@ -430,11 +430,11 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.78091E-21 0.257515E+03 -0.102585E-02 -0.829719E-14
0.102585E-02 0.257515E+03 -0.188281E-14
-0.237293E-14 0.105843E-14 0.257515E+03
300.000 12.2236 0.99999E+13 0.34042E-21 0.257515E+03 -0.102585E-02 -0.140902E-14
0.102585E-02 0.257515E+03 0.210964E-14
-0.222300E-14 -0.692173E-14 0.257515E+03
0.343189E+00 Max error
0.343191E+00 Max error
Iteration number: 6
@ -443,11 +443,11 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.86283E-22 0.257625E+03 -0.103011E-02 -0.231750E-14
0.103011E-02 0.257625E+03 -0.221066E-14
0.453690E-14 0.194379E-14 0.257625E+03
300.000 12.2236 0.99999E+13 -0.51194E-21 0.257625E+03 -0.103012E-02 -0.256845E-14
0.103012E-02 0.257625E+03 -0.889579E-15
-0.565589E-14 0.774759E-14 0.257625E+03
0.110409E+00 Max error
0.110410E+00 Max error
Iteration number: 7
@ -456,11 +456,11 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.29952E-21 0.257657E+03 -0.103152E-02 0.191851E-13
0.103152E-02 0.257657E+03 -0.109743E-14
-0.369910E-14 0.542871E-14 0.257657E+03
300.000 12.2236 0.99999E+13 0.57265E-21 0.257657E+03 -0.103152E-02 -0.976255E-14
0.103152E-02 0.257657E+03 -0.545334E-14
-0.353975E-14 -0.318722E-14 0.257657E+03
0.316201E-01 Max error
0.316203E-01 Max error
Iteration number: 8
@ -469,11 +469,11 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.21892E-21 0.257667E+03 -0.103200E-02 0.730917E-14
0.103200E-02 0.257667E+03 -0.707340E-14
0.544289E-14 -0.431818E-14 0.257667E+03
300.000 12.2236 0.99999E+13 0.12820E-23 0.257667E+03 -0.103201E-02 0.930409E-14
0.103201E-02 0.257667E+03 0.414084E-14
0.371897E-14 -0.114012E-13 0.257667E+03
0.987484E-02 Max error
0.987490E-02 Max error
Iteration number: 9
@ -482,11 +482,11 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.15295E-21 0.257670E+03 -0.103216E-02 -0.581150E-14
0.103216E-02 0.257670E+03 0.242689E-14
-0.595258E-14 0.789041E-14 0.257670E+03
300.000 12.2236 0.99999E+13 -0.10505E-21 0.257670E+03 -0.103217E-02 -0.191984E-13
0.103217E-02 0.257670E+03 -0.622535E-15
0.269403E-14 -0.520114E-14 0.257670E+03
0.289123E-02 Max error
0.289125E-02 Max error
Iteration number: 10
@ -495,11 +495,11 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.31070E-21 0.257670E+03 -0.103222E-02 0.842208E-14
0.103222E-02 0.257670E+03 -0.118713E-13
-0.604788E-14 0.224156E-14 0.257670E+03
300.000 12.2236 0.99999E+13 -0.47243E-22 0.257671E+03 -0.103222E-02 0.582068E-14
0.103222E-02 0.257671E+03 0.532834E-14
-0.127233E-14 0.907921E-14 0.257671E+03
0.888790E-03 Max error
0.888797E-03 Max error
Iteration number: 11
=============================================================================================
@ -517,17 +517,17 @@
Temperature: 300.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens/m]
0.31989E-01 0.22132E-21 0.19059E-21 | 0.31989E-01 0.84971E-07 -0.61981E-18
0.22130E-21 0.31989E-01 0.81074E-20 | -0.84971E-07 0.31989E-01 0.68751E-19
0.19057E-21 0.81073E-20 0.31989E-01 | 0.16028E-18 -0.35178E-18 0.31989E-01
0.31989E-01 0.17472E-21 -0.16770E-22 | 0.86519E-16 0.84971E-07 0.52467E-18
0.17470E-21 0.31989E-01 -0.93191E-21 | -0.84971E-07 0.86519E-16 -0.98881E-18
-0.16716E-22 -0.93189E-21 0.31989E-01 | -0.74280E-18 0.57217E-18 0.31875E-16
Mobility tensor without magnetic field | with magnetic field [cm^2/Vs]
0.19966E+03 0.13814E-17 0.11896E-17 | 0.19966E+03 0.53035E-03 -0.38686E-14
0.13812E-17 0.19966E+03 0.50602E-16 | -0.53035E-03 0.19966E+03 0.42911E-15
0.11894E-17 0.50602E-16 0.19966E+03 | 0.10004E-14 -0.21956E-14 0.19966E+03
0.19966E+03 0.10905E-17 -0.10467E-18 | 0.54001E-12 0.53035E-03 0.32748E-14
0.10904E-17 0.19966E+03 -0.58166E-17 | -0.53035E-03 0.54001E-12 -0.61717E-14
-0.10434E-18 -0.58164E-17 0.19966E+03 | -0.46362E-14 0.35712E-14 0.19895E-12
Hall factor
0.132994E+06 0.353262E+00 -0.257843E-11
-0.353262E+00 0.132994E+06 0.218417E-12
0.664758E-12 -0.152992E-11 0.132994E+06
0.359699E-09 0.353262E+00 0.218129E-11
-0.353262E+00 0.359699E-09 -0.411092E-11
-0.308814E-11 0.237876E-11 0.132521E-09
=============================================================================================
BTE
@ -535,17 +535,17 @@
Temperature: 300.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens/m]
0.41283E-01 0.14093E-20 -0.71064E-21 | 0.41283E-01 0.16538E-06 -0.96897E-18
-0.98918E-22 0.41283E-01 0.35755E-19 | -0.16538E-06 0.41283E-01 0.35914E-18
0.22729E-20 -0.72293E-19 0.41283E-01 | 0.13494E-17 -0.19020E-17 0.41283E-01
0.41283E-01 -0.46526E-22 0.20239E-20 | -0.52634E-12 0.16538E-06 -0.20587E-18
-0.17507E-22 0.41283E-01 -0.23862E-19 | -0.16538E-06 -0.52634E-12 0.14785E-17
-0.62810E-21 -0.44682E-19 0.41283E-01 | 0.93320E-18 0.89837E-18 0.16575E-14
Mobility tensor without magnetic field | with magnetic field [cm^2/Vs]
0.25767E+03 0.87963E-17 -0.44355E-17 | 0.25767E+03 0.10322E-02 -0.60479E-14
-0.61740E-18 0.25767E+03 0.22317E-15 | -0.10322E-02 0.25767E+03 0.22416E-14
0.14186E-16 -0.45122E-15 0.25767E+03 | 0.84221E-14 -0.11871E-13 0.25767E+03
0.25767E+03 -0.29039E-18 0.12632E-16 | -0.32852E-08 0.10322E-02 -0.12850E-14
-0.10927E-18 0.25767E+03 -0.14894E-15 | -0.10322E-02 -0.32852E-08 0.92281E-14
-0.39203E-17 -0.27888E-15 0.25767E+03 | 0.58246E-14 0.56072E-14 0.10346E-10
Hall factor
0.103053E+06 0.412828E+00 -0.241525E-11
-0.412828E+00 0.103053E+06 0.717985E-12
0.335699E-11 -0.438690E-11 0.103053E+06
-0.131387E-05 0.412828E+00 -0.513909E-12
-0.412828E+00 -0.131387E-05 0.369072E-11
0.232950E-11 0.224256E-11 0.413759E-08
Unfolding on the coarse grid
elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
@ -556,20 +556,20 @@
Electron-Phonon interpolation
ephwann : 5.55s CPU 6.08s WALL ( 1 calls)
ep-interp : 4.81s CPU 5.33s WALL ( 2700 calls)
ephwann : 2.61s CPU 2.87s WALL ( 1 calls)
ep-interp : 2.17s CPU 2.43s WALL ( 2700 calls)
DynW2B : 0.48s CPU 0.53s WALL ( 2700 calls)
HamW2B : 1.00s CPU 1.12s WALL ( 299816 calls)
ephW2Bp : 0.47s CPU 0.53s WALL ( 2700 calls)
ephW2B : 0.08s CPU 0.09s WALL ( 26864 calls)
print_ibte : 0.54s CPU 0.60s WALL ( 2700 calls)
vmewan2bloch : 0.46s CPU 0.51s WALL ( 56428 calls)
vmewan2bloch : 0.46s CPU 0.51s WALL ( 56428 calls)
DynW2B : 0.23s CPU 0.25s WALL ( 2700 calls)
HamW2B : 0.53s CPU 0.60s WALL ( 299816 calls)
ephW2Bp : 0.21s CPU 0.24s WALL ( 2700 calls)
ephW2B : 0.05s CPU 0.05s WALL ( 26864 calls)
print_ibte : 0.22s CPU 0.24s WALL ( 2700 calls)
vmewan2bloch : 0.21s CPU 0.24s WALL ( 56428 calls)
vmewan2bloch : 0.21s CPU 0.24s WALL ( 56428 calls)
Total program execution
EPW : 5.56s CPU 6.09s WALL
EPW : 2.61s CPU 2.87s WALL
===============================================================================
The functionality-dependent EPW.bib file was created with suggested citations.

543
test-suite/epw_mob/benchmark.out.git.inp=epw5.in.args=3 Normal file
View File

@ -0,0 +1,543 @@
``:oss/
`.+s+. .+ys--yh+ `./ss+.
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-yh- ./syyooyo` .sys+/oyo--yh/
`yy+ .-:-. `-/+/:` -sh-
/yh. oys
``..---hho---------` .---------..` `.-----.` -hd+---.
`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
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.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
-yh- ```````````````` ````````` `` `` oys
-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`
S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.4.1 starts on 20May2022 at 12:39:48
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 4 processor cores
Number of MPI processes: 4
Threads/MPI process: 1
MPI processes distributed on 1 nodes
K-points division: npool = 4
91827 MiB available memory on the printing compute node when the environment starts
Reading input from epw5.in
Reading supplied temperature list.
Reading xml data from directory:
./si.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 211 211 85 2109 2109 531
Using Slab Decomposition
Reading collected, re-writing distributed wavefunctions
--
bravais-lattice index = 2
lattice parameter (a_0) = 10.2620 a.u.
unit-cell volume = 270.1693 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 15.0000 Ry
charge density cut-off = 60.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 10.26200 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (a_0 units)
1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 )
49 Sym.Ops. (with q -> -q+G )
G cutoff = 160.0499 ( 2109 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 64
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250
k( 3) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0156250
k( 4) = ( -0.7500000 0.7500000 -0.7500000), wk = 0.0156250
k( 5) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250
k( 6) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0156250
k( 7) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0156250
k( 8) = ( -0.5000000 1.0000000 -0.5000000), wk = 0.0156250
k( 9) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0156250
k( 10) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0156250
k( 11) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0156250
k( 12) = ( -0.2500000 1.2500000 -0.2500000), wk = 0.0156250
k( 13) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0156250
k( 14) = ( 0.5000000 1.0000000 0.5000000), wk = 0.0156250
k( 15) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0156250
k( 16) = ( 0.0000000 1.5000000 0.0000000), wk = 0.0156250
k( 17) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250
k( 18) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250
k( 19) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.0156250
k( 20) = ( -1.0000000 0.5000000 -0.5000000), wk = 0.0156250
k( 21) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0156250
k( 22) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250
k( 23) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250
k( 24) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.0156250
k( 25) = ( 0.2500000 0.2500000 0.7500000), wk = 0.0156250
k( 26) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0156250
k( 27) = ( -0.2500000 0.7500000 0.2500000), wk = 0.0156250
k( 28) = ( -0.5000000 1.0000000 0.0000000), wk = 0.0156250
k( 29) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0156250
k( 30) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0156250
k( 31) = ( 0.0000000 1.0000000 0.5000000), wk = 0.0156250
k( 32) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0156250
k( 33) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0156250
k( 34) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.0156250
k( 35) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 36) = ( -1.2500000 0.2500000 -0.2500000), wk = 0.0156250
k( 37) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0156250
k( 38) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250
k( 39) = ( -0.7500000 0.2500000 0.2500000), wk = 0.0156250
k( 40) = ( -1.0000000 0.5000000 0.0000000), wk = 0.0156250
k( 41) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0156250
k( 42) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0156250
k( 43) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0156250
k( 44) = ( -0.7500000 0.7500000 0.2500000), wk = 0.0156250
k( 45) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0156250
k( 46) = ( 0.0000000 0.5000000 1.0000000), wk = 0.0156250
k( 47) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0156250
k( 48) = ( -0.5000000 1.0000000 0.5000000), wk = 0.0156250
k( 49) = ( -0.7500000 -0.7500000 0.7500000), wk = 0.0156250
k( 50) = ( -1.0000000 -0.5000000 0.5000000), wk = 0.0156250
k( 51) = ( -1.2500000 -0.2500000 0.2500000), wk = 0.0156250
k( 52) = ( -1.5000000 0.0000000 0.0000000), wk = 0.0156250
k( 53) = ( -0.5000000 -0.5000000 1.0000000), wk = 0.0156250
k( 54) = ( -0.7500000 -0.2500000 0.7500000), wk = 0.0156250
k( 55) = ( -1.0000000 0.0000000 0.5000000), wk = 0.0156250
k( 56) = ( -1.2500000 0.2500000 0.2500000), wk = 0.0156250
k( 57) = ( -0.2500000 -0.2500000 1.2500000), wk = 0.0156250
k( 58) = ( -0.5000000 0.0000000 1.0000000), wk = 0.0156250
k( 59) = ( -0.7500000 0.2500000 0.7500000), wk = 0.0156250
k( 60) = ( -1.0000000 0.5000000 0.5000000), wk = 0.0156250
k( 61) = ( 0.0000000 0.0000000 1.5000000), wk = 0.0156250
k( 62) = ( -0.2500000 0.2500000 1.2500000), wk = 0.0156250
k( 63) = ( -0.5000000 0.5000000 1.0000000), wk = 0.0156250
k( 64) = ( -0.7500000 0.7500000 0.7500000), wk = 0.0156250
PseudoPot. # 1 for Si read from file:
../../pseudo/Si_r.upf
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1528 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
EPW : 0.96s CPU 2.43s WALL
EPW : 1.00s CPU 2.47s WALL
-------------------------------------------------------------------
Using si.ukk from disk
-------------------------------------------------------------------
Dipole matrix elements calculated
Reading external electronic eigenvalues ( 20, 64)
Calculating kgmap
Progress kgmap: ########################################
kmaps : 0.11s CPU 1.29s WALL ( 1 calls)
Symmetries of Bravais lattice: 48
Symmetries of crystal: 48
Reading interatomic force constants
end of file reached, closing tag not found
IFC last -0.0032826
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000274
Imposed crystal ASR
Finished reading ifcs
===================================================================
irreducible q point # 1
===================================================================
Symmetries of small group of q: 48
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
Read dielectric tensor and effective charges
Imposing acoustic sum rule on the dynamical matrix
Dyn mat calculated from ifcs
q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )
===================================================================
irreducible q point # 2
===================================================================
Symmetries of small group of q: 12
in addition sym. q -> -q+G:
Number of q in the star = 4
List of q in the star:
1 0.500000000 -0.500000000 0.500000000
2 0.500000000 0.500000000 -0.500000000
3 -0.500000000 -0.500000000 -0.500000000
4 0.500000000 -0.500000000 -0.500000000
Dyn mat calculated from ifcs
q( 2 ) = ( 0.5000000 -0.5000000 0.5000000 )
q( 3 ) = ( 0.5000000 0.5000000 -0.5000000 )
q( 4 ) = ( -0.5000000 -0.5000000 -0.5000000 )
q( 5 ) = ( 0.5000000 -0.5000000 -0.5000000 )
===================================================================
irreducible q point # 3
===================================================================
Symmetries of small group of q: 16
in addition sym. q -> -q+G:
Number of q in the star = 3
List of q in the star:
1 0.000000000 -1.000000000 0.000000000
2 -1.000000000 0.000000000 0.000000000
3 0.000000000 0.000000000 1.000000000
Dyn mat calculated from ifcs
q( 6 ) = ( 0.0000000 -1.0000000 0.0000000 )
q( 7 ) = ( -1.0000000 0.0000000 0.0000000 )
q( 8 ) = ( 0.0000000 0.0000000 1.0000000 )
Band disentanglement is used: nbndsub = 16
Use zone-centred Wigner-Seitz cells
Number of WS vectors for electrons 93
Number of WS vectors for phonons 19
Number of WS vectors for electron-phonon 19
Maximum number of cores for efficient parallelization 114
Results may improve by using use_ws == .TRUE.
Interpolating MB and KS eigenvalues
Bloch2wane: 1 / 8
Bloch2wane: 2 / 8
Bloch2wane: 3 / 8
Bloch2wane: 4 / 8
Bloch2wane: 5 / 8
Bloch2wane: 6 / 8
Bloch2wane: 7 / 8
Bloch2wane: 8 / 8
Bloch2wanp: 1 / 5
Bloch2wanp: 2 / 5
Bloch2wanp: 3 / 5
Bloch2wanp: 4 / 5
Bloch2wanp: 5 / 5
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
===================================================================
Memory usage: VmHWM = 417Mb
VmPeak = 1399Mb
===================================================================
Using uniform q-mesh: 4 4 4
Size of q point mesh for interpolation: 64
Using uniform k-mesh: 8 8 8
Size of k point mesh for interpolation: 1024
Max number of k points per pool: 256
Fermi energy coarse grid = 6.302835 eV
===================================================================
Fermi energy is read from the input file: Ef = 6.800000 eV
===================================================================
ibndmin = 3 ebndmin = 2.838 eV
ibndmax = 16 ebndmax = 10.794 eV
Number of ep-matrix elements per pool : 150528 ~= 1.15 Mb (@ 8 bytes/ DP)
A selecq.fmt file was found but re-created because selecqread == .FALSE.
We only need to compute 64 q-points
===================================================================
Direct absorption with independent particle approximation
===================================================================
Fermi Surface thickness = 4.000000 eV
The following temperatures are calculated:
Temperature T = 0.025852 eV
Direct absorption versus energy
For the first temperature we have:
Photon energy (eV), Imaginary dielectric function along x,y,z
0.050000 0.15530729528440E-05 0.15530721258287E-05 0.15530764217631E-05
0.100000 0.98222138077555E-06 0.98222087256688E-06 0.98222346918041E-06
0.150000 0.93832022270035E-06 0.93831975655419E-06 0.93832207728374E-06
0.200000 0.11075367724016E-05 0.11075362471180E-05 0.11075387766595E-05
0.250000 0.14916923910963E-05 0.14916917165035E-05 0.14916948434735E-05
0.300000 0.21939333587374E-05 0.21939324113158E-05 0.21939366293011E-05
0.350000 0.34263659835701E-05 0.34263645667264E-05 0.34263706269423E-05
0.400000 0.55735527501451E-05 0.55735505362321E-05 0.55735596541236E-05
0.450000 0.93128304074667E-05 0.93128268436642E-05 0.93128410244160E-05
0.500000 0.15821081722760E-04 0.15821075876436E-04 0.15821098440882E-04
0.550000 0.27120020662342E-04 0.27120010969299E-04 0.27120047399445E-04
0.600000 0.46641880249242E-04 0.46641864110087E-04 0.46641923390714E-04
0.650000 0.80139754680185E-04 0.80139727824727E-04 0.80139824537820E-04
0.700000 0.13712612287429E-03 0.13712607838019E-03 0.13712623591676E-03
0.750000 0.23310358885292E-03 0.23310351566239E-03 0.23310377105491E-03
0.800000 0.39295744715185E-03 0.39295732787985E-03 0.39295773892919E-03
0.850000 0.65601277213986E-03 0.65601257991322E-03 0.65601323548157E-03
0.900000 0.10834191326707E-02 0.10834188266862E-02 0.10834198612406E-02
0.950000 0.17687094282349E-02 0.17687089476896E-02 0.17687105613844E-02
1.000000 0.28525757731676E-02 0.28525750292122E-02 0.28525775149534E-02
1.050000 0.45430979768045E-02 0.45430968422263E-02 0.45431006212079E-02
1.100000 0.71428244926931E-02 0.71428227891736E-02 0.71428284562285E-02
1.150000 0.11084209492880E-01 0.11084206975918E-01 0.11084215355581E-01
1.200000 0.16974913344622E-01 0.16974909686585E-01 0.16974921899875E-01
1.250000 0.25654330602028E-01 0.25654325374313E-01 0.25654342914765E-01
1.300000 0.38262365650012E-01 0.38262358305864E-01 0.38262383121109E-01
1.350000 0.56320868085082E-01 0.56320857945333E-01 0.56320892517414E-01
1.400000 0.81827192138877E-01 0.81827178383413E-01 0.81827225797019E-01
1.450000 0.11735796634466E+00 0.11735794801290E+00 0.11735801199592E+00
1.500000 0.16617924805283E+00 0.16617922405655E+00 0.16617930897230E+00
1.550000 0.23235669097262E+00 0.23235666012422E+00 0.23235677089007E+00
1.600000 0.32085610787016E+00 0.32085606892836E+00 0.32085621083300E+00
1.650000 0.43762089834259E+00 0.43762085007624E+00 0.43762102846882E+00
1.700000 0.58960845331715E+00 0.58960839458578E+00 0.58960861441746E+00
1.750000 0.78476335283109E+00 0.78476328267859E+00 0.78476354789203E+00
1.800000 0.10319018274051E+01 0.10319017451607E+01 0.10319020579482E+01
1.850000 0.13404808446818E+01 0.13404807500606E+01 0.13404811100457E+01
1.900000 0.17202279159076E+01 0.17202278091027E+01 0.17202282125418E+01
1.950000 0.21806159622376E+01 0.21806158439936E+01 0.21806162831362E+01
2.000000 0.27301826534733E+01 0.27301825251359E+01 0.27301829879186E+01
2.050000 0.33757159319532E+01 0.33757157954871E+01 0.33757162657519E+01
2.100000 0.41213558629502E+01 0.41213557209236E+01 0.41213561793396E+01
2.150000 0.49676944731434E+01 0.49676943286785E+01 0.49676947544909E+01
2.200000 0.59109847857226E+01 0.59109846424136E+01 0.59109850160516E+01
2.250000 0.69425911777009E+01 0.69425910395039E+01 0.69425913459430E+01
2.300000 0.80488182624093E+01 0.80488181335077E+01 0.80488183661286E+01
2.350000 0.92112385337432E+01 0.92112384183927E+01 0.92112385829271E+01
2.400000 0.10407596603440E+02 0.10407596505799E+02 0.10407596623833E+02
2.450000 0.11613301048169E+02 0.11613300972117E+02 0.11613301083573E+02
2.500000 0.12803430042666E+02 0.12803429991621E+02 0.12803430155674E+02
2.550000 0.13955085644709E+02 0.13955085621441E+02 0.13955085915465E+02
2.600000 0.15049849061353E+02 0.15049849067819E+02 0.15049849584188E+02
2.650000 0.16076031746339E+02 0.16076031783544E+02 0.16076032624378E+02
2.700000 0.17030398757237E+02 0.17030398825140E+02 0.17030400095424E+02
2.750000 0.17919069922059E+02 0.17919070019532E+02 0.17919071819265E+02
2.800000 0.18757381665169E+02 0.18757381790029E+02 0.18757384206251E+02
2.850000 0.19568609839366E+02 0.19568609988479E+02 0.19568613088067E+02
2.900000 0.20381596071434E+02 0.20381596240881E+02 0.20381600064936E+02
2.950000 0.21227466571528E+02 0.21227466756824E+02 0.21227471317240E+02
3.000000 0.22135761561158E+02 0.22135761757495E+02 0.22135767036020E+02
Values with other for temperature X are reported in the files epsilon2_dirabs_X.dat
===================================================================
Phonon-assisted absorption
===================================================================
Fermi Surface thickness = 4.000000 eV
The following temperatures are calculated:
Temperature T = 0.025852 eV
Phonon-assisted absorption versus energy
Broadenings: 0.000073 0.000147 0.000367 0.000735
0.001470 0.003675 0.007350 0.014700 0.036749
For the first Broadening and Temperature we have:
Photon energy (eV), Imaginary dielectric function along x,y,z
0.050000 0.38339378793242E+00 0.36648473449977E+00 0.37399909745971E+00
0.100000 0.19541467942221E+00 0.18979323242348E+00 0.19016918510096E+00
0.150000 0.13844526819373E+00 0.13511730617283E+00 0.13458355717100E+00
0.200000 0.11319932395162E+00 0.11069844219248E+00 0.10996408885477E+00
0.250000 0.10065873758302E+00 0.98521241834705E-01 0.97732454176866E-01
0.300000 0.94639328770404E-01 0.92665507319566E-01 0.91856544557372E-01
0.350000 0.92557427258109E-01 0.90643542773087E-01 0.89819571099909E-01
0.400000 0.93164619293470E-01 0.91249655800147E-01 0.90407656283565E-01
0.450000 0.95800620732411E-01 0.93845805223059E-01 0.92980817438713E-01
0.500000 0.10009638292178E+00 0.98076354847182E-01 0.97183495895583E-01
0.550000 0.10584029549751E+00 0.10373908419179E+00 0.10281422811691E+00
0.600000 0.11291336968663E+00 0.11072256959155E+00 0.10976262360065E+00
0.650000 0.12125857326047E+00 0.11897658186378E+00 0.11797970376048E+00
0.700000 0.13087111473965E+00 0.12850288195377E+00 0.12746877130902E+00
0.750000 0.14180591729665E+00 0.13936291325833E+00 0.13829320816455E+00
0.800000 0.15420382075590E+00 0.15170405676020E+00 0.15060279213838E+00
0.850000 0.16834219702495E+00 0.16581020461132E+00 0.16468420460082E+00
0.900000 0.18472002578111E+00 0.18218673966649E+00 0.18104571167723E+00
0.950000 0.20419285167244E+00 0.20169536231921E+00 0.20055132787150E+00
1.000000 0.22818000086935E+00 0.22576114254023E+00 0.22462667934107E+00
1.050000 0.25897538241656E+00 0.25668309916389E+00 0.25556768468485E+00
1.100000 0.30020431964653E+00 0.29809069967802E+00 0.29699425033014E+00
1.150000 0.35748193478812E+00 0.35560171765372E+00 0.35450422965993E+00
1.200000 0.43934278163571E+00 0.43775101824554E+00 0.43659706696154E+00
1.250000 0.55852484761362E+00 0.55727322811021E+00 0.55595001327008E+00
1.300000 0.73370056235047E+00 0.73283172344441E+00 0.73113940958946E+00
1.350000 0.99174827052470E+00 0.99128716112412E+00 0.98890051119094E+00
1.400000 0.13706432542112E+01 0.13705843955532E+01 0.13670051832016E+01
1.450000 0.19230099095311E+01 0.19232991676397E+01 0.19177996151786E+01
1.500000 0.27203076777354E+01 0.27208170244791E+01 0.27123755492011E+01
1.550000 0.38575156254349E+01 0.38580093735815E+01 0.38452411860110E+01
1.600000 0.54580308959675E+01 0.54581221486546E+01 0.54392086176812E+01
1.650000 0.76783087338384E+01 0.76774054024727E+01 0.76500274037314E+01
1.700000 0.10711561734481E+02 0.10708802572435E+02 0.10670084033170E+02
1.750000 0.14789633143261E+02 0.14783815930913E+02 0.14730284222745E+02
1.800000 0.20182008928645E+02 0.20171515317296E+02 0.20099084807724E+02
1.850000 0.27190895074741E+02 0.27173619691250E+02 0.27077603526660E+02
1.900000 0.36141425625915E+02 0.36114720816519E+02 0.35989873923203E+02
1.950000 0.47366442657840E+02 0.47327094560394E+02 0.47167688178650E+02
2.000000 0.61185936482723E+02 0.61130192673521E+02 0.60930117964308E+02
2.050000 0.77882143277350E+02 0.77805816583715E+02 0.77558712611153E+02
2.100000 0.97672395140233E+02 0.97571071688522E+02 0.97270472072130E+02
2.150000 0.12068295828745E+03 0.12055233960210E+03 0.12019183291265E+03
2.200000 0.14692806389865E+03 0.14676447181631E+03 0.14633787360940E+03
2.250000 0.17629887353890E+03 0.17609994164372E+03 0.17560148067151E+03
2.300000 0.20856696749891E+03 0.20833253249738E+03 0.20775705936063E+03
2.350000 0.24340590061262E+03 0.24313909052122E+03 0.24248232259373E+03
2.400000 0.28043236298371E+03 0.28014085567986E+03 0.27939967604344E+03
2.450000 0.31926562048578E+03 0.31896301643280E+03 0.31813584532361E+03
2.500000 0.35960050758707E+03 0.35930772601406E+03 0.35839497980501E+03
2.550000 0.40128581036567E+03 0.40103238204973E+03 0.40003702668974E+03
2.600000 0.44439704412328E+03 0.44422214100110E+03 0.44315033458414E+03
2.650000 0.48929104814967E+03 0.48924406645513E+03 0.48810587053016E+03
2.700000 0.53663002206786E+03 0.53677052839261E+03 0.53558065166688E+03
2.750000 0.58736489576730E+03 0.58776176075914E+03 0.58654028408258E+03
2.800000 0.64267219386701E+03 0.64340178074308E+03 0.64217480048007E+03
2.850000 0.70384438303142E+03 0.70498772890075E+03 0.70378784811951E+03
2.900000 0.77214030150191E+03 0.77377932540685E+03 0.77264591904378E+03
2.950000 0.84860868016851E+03 0.85082156453482E+03 0.84980074545069E+03
3.000000 0.93390295263457E+03 0.93675896169044E+03 0.93590317870506E+03
Values with other broadenings for temperature X are reported in the files epsilon2_indabs_X.dat
===================================================================
Memory usage: VmHWM = 420Mb
VmPeak = 1411Mb
===================================================================
Finish writing dos file si.dos
Finish writing phdos files si.phdos and si.phdos_proj
Unfolding on the coarse grid
elphon_wrap : 69.58s CPU 75.45s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 0.16s CPU 0.16s WALL ( 9 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.04s CPU 0.06s WALL ( 2 calls)
Electron-Phonon interpolation
ephwann : 847.48s CPU 912.84s WALL ( 1 calls)
ep-interp : 836.71s CPU 877.00s WALL ( 64 calls)
Ham: step 1 : 0.00s CPU 0.00s WALL ( 2 calls)
Ham: step 2 : 0.02s CPU 0.13s WALL ( 2 calls)
ep: step 1 : 0.02s CPU 0.02s WALL ( 48 calls)
ep: step 2 : 847.12s CPU 912.29s WALL ( 1 calls)
DynW2B : 0.02s CPU 0.02s WALL ( 64 calls)
HamW2B : 12.57s CPU 13.07s WALL ( 33152 calls)
ephW2Bp : 34.25s CPU 73.68s WALL ( 64 calls)
ephW2B : 4.09s CPU 4.20s WALL ( 8096 calls)
Total program execution
EPW : 15m18.07s CPU 16m30.77s WALL
===============================================================================
The functionality-dependent EPW.bib file was created with suggested citations.
Please consider citing the papers listed in EPW.bib.
===============================================================================

364
test-suite/epw_mob/benchmark.out.git.inp=epw6.in.args=3 Normal file
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@ -0,0 +1,364 @@
``:oss/
`.+s+. .+ys--yh+ `./ss+.
-sh//yy+` +yy +yy -+h+-oyy
-yh- .oyy/.-sh. .syo-.:sy- /yh
`.-.` `yh+ -oyyyo. `/syys: oys `.`
`/+ssys+-` `sh+ ` oys` .:osyo`
-yh- ./syyooyo` .sys+/oyo--yh/
`yy+ .-:-. `-/+/:` -sh-
/yh. oys
``..---hho---------` .---------..` `.-----.` -hd+---.
`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
-yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo`
.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
-yh- ```````````````` ````````` `` `` oys
-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`
S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.4.1 starts on 20May2022 at 12:56:32
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 4 processor cores
Number of MPI processes: 4
Threads/MPI process: 1
MPI processes distributed on 1 nodes
K-points division: npool = 4
91819 MiB available memory on the printing compute node when the environment starts
Reading input from epw6.in
Reading supplied temperature list.
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
Restart is done without reading PWSCF save file.
Be aware that some consistency checks are therefore not done.
------------------------------------------------------------------------
--
bravais-lattice index = 0
lattice parameter (a_0) = 0.0000 a.u.
unit-cell volume = 0.0000 (a.u.)^3
number of atoms/cell = 0
number of atomic types = 0
kinetic-energy cut-off = 0.0000 Ry
charge density cut-off = 0.0000 Ry
Exchange-correlation= not set
( -1 -1 -1 -1 -1 -1 -1)
celldm(1)= 0.00000 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 0.0000 0.0000 0.0000 )
a(2) = ( 0.0000 0.0000 0.0000 )
a(3) = ( 0.0000 0.0000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 0.0000 0.0000 0.0000 )
b(2) = ( 0.0000 0.0000 0.0000 )
b(3) = ( 0.0000 0.0000 0.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (a_0 units)
No symmetry!
G cutoff = 0.0000 ( 0 G-vectors) FFT grid: ( 0, 0, 0)
number of k points= 0
cart. coord. in units 2pi/a_0
EPW : 0.00s CPU 0.02s WALL
EPW : 0.00s CPU 0.02s WALL
-------------------------------------------------------------------
Using si.ukk from disk
-------------------------------------------------------------------
Symmetries of Bravais lattice: 48
Symmetries of crystal: 48
Do not need to read .epb files; read .fmt files
Band disentanglement is used: nbndsub = 16
Use zone-centred Wigner-Seitz cells
Number of WS vectors for electrons 93
Number of WS vectors for phonons 19
Number of WS vectors for electron-phonon 19
Maximum number of cores for efficient parallelization 114
Results may improve by using use_ws == .TRUE.
Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
Reading interatomic force constants
end of file reached, closing tag not found
IFC last -0.0032826
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000274
Imposed crystal ASR
Finished reading ifcs
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 57Mb
VmPeak = 434Mb
===================================================================
Using uniform q-mesh: 4 4 4
Size of q point mesh for interpolation: 64
Using uniform k-mesh: 8 8 8
Size of k point mesh for interpolation: 1024
Max number of k points per pool: 256
Fermi energy coarse grid = 6.302835 eV
===================================================================
Fermi energy is read from the input file: Ef = 6.800000 eV
===================================================================
ibndmin = 3 ebndmin = 2.838 eV
ibndmax = 16 ebndmax = 10.794 eV
Number of ep-matrix elements per pool : 150528 ~= 1.15 Mb (@ 8 bytes/ DP)
A selecq.fmt file was found but re-created because selecqread == .FALSE.
We only need to compute 64 q-points
===================================================================
Direct absorption with independent particle approximation
===================================================================
Fermi Surface thickness = 4.000000 eV
The following temperatures are calculated:
Temperature T = 0.025852 eV
Direct absorption versus energy
For the first temperature we have:
Photon energy (eV), Imaginary dielectric function along x,y,z
0.050000 0.15530729528441E-05 0.15530721258278E-05 0.15530764217640E-05
0.100000 0.98222138077564E-06 0.98222087256619E-06 0.98222346918111E-06
0.150000 0.93832022270045E-06 0.93831975655335E-06 0.93832207728456E-06
0.200000 0.11075367724017E-05 0.11075362471167E-05 0.11075387766607E-05
0.250000 0.14916923910965E-05 0.14916917165014E-05 0.14916948434755E-05
0.300000 0.21939333587377E-05 0.21939324113122E-05 0.21939366293044E-05
0.350000 0.34263659835707E-05 0.34263645667199E-05 0.34263706269483E-05
0.400000 0.55735527501462E-05 0.55735505362201E-05 0.55735596541344E-05
0.450000 0.93128304074687E-05 0.93128268436421E-05 0.93128410244359E-05
0.500000 0.15821081722764E-04 0.15821075876395E-04 0.15821098440919E-04
0.550000 0.27120020662349E-04 0.27120010969223E-04 0.27120047399513E-04
0.600000 0.46641880249256E-04 0.46641864109948E-04 0.46641923390838E-04
0.650000 0.80139754680210E-04 0.80139727824472E-04 0.80139824538047E-04
0.700000 0.13712612287433E-03 0.13712607837973E-03 0.13712623591717E-03
0.750000 0.23310358885301E-03 0.23310351566157E-03 0.23310377105564E-03
0.800000 0.39295744715200E-03 0.39295732787839E-03 0.39295773893049E-03
0.850000 0.65601277214012E-03 0.65601257991066E-03 0.65601323548384E-03
0.900000 0.10834191326711E-02 0.10834188266818E-02 0.10834198612445E-02
0.950000 0.17687094282357E-02 0.17687089476821E-02 0.17687105613911E-02
1.000000 0.28525757731689E-02 0.28525750291997E-02 0.28525775149645E-02
1.050000 0.45430979768066E-02 0.45430968422057E-02 0.45431006212261E-02
1.100000 0.71428244926966E-02 0.71428227891403E-02 0.71428284562580E-02
1.150000 0.11084209492886E-01 0.11084206975865E-01 0.11084215355628E-01
1.200000 0.16974913344630E-01 0.16974909686503E-01 0.16974921899949E-01
1.250000 0.25654330602042E-01 0.25654325374185E-01 0.25654342914878E-01
1.300000 0.38262365650032E-01 0.38262358305672E-01 0.38262383121279E-01
1.350000 0.56320868085112E-01 0.56320857945049E-01 0.56320892517666E-01
1.400000 0.81827192138921E-01 0.81827178383000E-01 0.81827225797384E-01
1.450000 0.11735796634473E+00 0.11735794801231E+00 0.11735801199644E+00
1.500000 0.16617924805292E+00 0.16617922405573E+00 0.16617930897303E+00
1.550000 0.23235669097274E+00 0.23235666012310E+00 0.23235677089106E+00
1.600000 0.32085610787033E+00 0.32085606892685E+00 0.32085621083433E+00
1.650000 0.43762089834281E+00 0.43762085007425E+00 0.43762102847058E+00
1.700000 0.58960845331743E+00 0.58960839458322E+00 0.58960861441972E+00
1.750000 0.78476335283144E+00 0.78476328267537E+00 0.78476354789487E+00
1.800000 0.10319018274056E+01 0.10319017451567E+01 0.10319020579517E+01
1.850000 0.13404808446823E+01 0.13404807500558E+01 0.13404811100499E+01
1.900000 0.17202279159083E+01 0.17202278090970E+01 0.17202282125467E+01
1.950000 0.21806159622383E+01 0.21806158439871E+01 0.21806162831419E+01
2.000000 0.27301826534741E+01 0.27301825251287E+01 0.27301829879250E+01
2.050000 0.33757159319541E+01 0.33757157954792E+01 0.33757162657589E+01
2.100000 0.41213558629511E+01 0.41213557209152E+01 0.41213561793471E+01
2.150000 0.49676944731444E+01 0.49676943286698E+01 0.49676947544986E+01
2.200000 0.59109847857235E+01 0.59109846424049E+01 0.59109850160593E+01
2.250000 0.69425911777018E+01 0.69425910394955E+01 0.69425913459504E+01
2.300000 0.80488182624102E+01 0.80488181334999E+01 0.80488183661354E+01
2.350000 0.92112385337439E+01 0.92112384183859E+01 0.92112385829331E+01
2.400000 0.10407596603441E+02 0.10407596505793E+02 0.10407596623838E+02
2.450000 0.11613301048169E+02 0.11613300972113E+02 0.11613301083576E+02
2.500000 0.12803430042667E+02 0.12803429991618E+02 0.12803430155676E+02
2.550000 0.13955085644709E+02 0.13955085621439E+02 0.13955085915467E+02
2.600000 0.15049849061353E+02 0.15049849067819E+02 0.15049849584188E+02
2.650000 0.16076031746339E+02 0.16076031783546E+02 0.16076032624377E+02
2.700000 0.17030398757236E+02 0.17030398825142E+02 0.17030400095421E+02
2.750000 0.17919069922058E+02 0.17919070019535E+02 0.17919071819262E+02
2.800000 0.18757381665169E+02 0.18757381790034E+02 0.18757384206247E+02
2.850000 0.19568609839365E+02 0.19568609988484E+02 0.19568613088063E+02
2.900000 0.20381596071433E+02 0.20381596240886E+02 0.20381600064932E+02
2.950000 0.21227466571528E+02 0.21227466756829E+02 0.21227471317236E+02
3.000000 0.22135761561157E+02 0.22135761757500E+02 0.22135767036016E+02
Values with other for temperature X are reported in the files epsilon2_dirabs_X.dat
===================================================================
Phonon-assisted absorption
===================================================================
Fermi Surface thickness = 4.000000 eV
The following temperatures are calculated:
Temperature T = 0.025852 eV
Phonon-assisted absorption versus energy
Broadenings: 0.000073 0.000147 0.000367 0.000735
0.001470 0.003675 0.007350 0.014700 0.036749
For the first Broadening and Temperature we have:
Photon energy (eV), Imaginary dielectric function along x,y,z
0.050000 0.36900265010534E+00 0.35527875123323E+00 0.35793204980454E+00
0.100000 0.19325657433269E+00 0.18692553650859E+00 0.18553636097298E+00
0.150000 0.13802737387042E+00 0.13365254235071E+00 0.13230422372761E+00
0.200000 0.11322545290756E+00 0.10967373332437E+00 0.10863078246515E+00
0.250000 0.10082112149281E+00 0.97672654693015E-01 0.96931311424599E-01
0.300000 0.94841213715767E-01 0.91893522413673E-01 0.91430530824945E-01
0.350000 0.92763493598260E-01 0.89902494113713E-01 0.89703713553327E-01
0.400000 0.93360942292699E-01 0.90515460762382E-01 0.90576858233923E-01
0.450000 0.95981788654941E-01 0.93104306390377E-01 0.93429105181137E-01
0.500000 0.10026094821309E+00 0.97318427589296E-01 0.97914144818137E-01
0.550000 0.10598916050958E+00 0.10295834579795E+00 0.10383425851389E+00
0.600000 0.11304928674881E+00 0.10991423411178E+00 0.11107927049307E+00
0.650000 0.12138606335654E+00 0.11813689814176E+00 0.11959788241611E+00
0.700000 0.13099651547520E+00 0.12762892235803E+00 0.12938910440820E+00
0.750000 0.14193744582235E+00 0.13845260880992E+00 0.14051039863982E+00
0.800000 0.15435163751506E+00 0.15075641991097E+00 0.15310420527080E+00
0.850000 0.16851853795188E+00 0.16482568781953E+00 0.16744853625765E+00
0.900000 0.18493955541378E+00 0.18116766433313E+00 0.18404159804567E+00
0.950000 0.20447348476146E+00 0.20064632720140E+00 0.20373571170484E+00
1.000000 0.22854454493971E+00 0.22468928819178E+00 0.22794269891735E+00
1.050000 0.25945446193404E+00 0.25559806827973E+00 0.25894180334932E+00
1.100000 0.30084114165763E+00 0.29700409472233E+00 0.30033230671723E+00
1.150000 0.35833952744552E+00 0.35452581920540E+00 0.35768607433837E+00
1.200000 0.44051435542171E+00 0.43669649359663E+00 0.43946947704039E+00
1.250000 0.56014786258970E+00 0.55624553570951E+00 0.55831766296763E+00
1.300000 0.73597489753510E+00 0.73182591442293E+00 0.73275384443975E+00
1.350000 0.99495854819208E+00 0.99028080858614E+00 0.98944734685554E+00
1.400000 0.13751848453253E+01 0.13695284640952E+01 0.13660901383717E+01
1.450000 0.19294174282883E+01 0.19221067904268E+01 0.19149344858697E+01
1.500000 0.27292838862850E+01 0.27193504017730E+01 0.27069658061635E+01
1.550000 0.38699576809791E+01 0.38560653546522E+01 0.38365774612491E+01
1.600000 0.54750499004598E+01 0.54554175013074E+01 0.54264648372958E+01
1.650000 0.77012377625702E+01 0.76735632786820E+01 0.76322685897694E+01
1.700000 0.10741947135087E+02 0.10703342182012E+02 0.10646286691415E+02
1.750000 0.14829204134399E+02 0.14776147844392E+02 0.14699371626016E+02
1.800000 0.20232621580574E+02 0.20160945018359E+02 0.20059978295531E+02
1.850000 0.27254448731624E+02 0.27159361866744E+02 0.27029289179920E+02
1.900000 0.36219752704323E+02 0.36095926307350E+02 0.35931481761373E+02
1.950000 0.47461176322834E+02 0.47302890848754E+02 0.47098578617445E+02
2.000000 0.61298364567267E+02 0.61099737279947E+02 0.60849968026594E+02
2.050000 0.78013060414837E+02 0.77768360918682E+02 0.77467592726121E+02
2.100000 0.97821967774804E+02 0.97526030975089E+02 0.97168903641475E+02
2.150000 0.12085061838278E+03 0.12049936276423E+03 0.12008081747883E+03
2.200000 0.14711244630445E+03 0.14670350405043E+03 0.14621888655542E+03
2.250000 0.17649780889323E+03 0.17603127206587E+03 0.17547642579325E+03
2.300000 0.20877753740637E+03 0.20825681999033E+03 0.20762818500106E+03
2.350000 0.24362455519288E+03 0.24305736273733E+03 0.24235210471461E+03
2.400000 0.28065509361149E+03 0.28005447893034E+03 0.27927067791595E+03
2.450000 0.31948817371704E+03 0.31887363756340E+03 0.31801056673373E+03
2.500000 0.35981862096517E+03 0.35921719083374E+03 0.35827571023803E+03
2.550000 0.40149544790603E+03 0.40094263788561E+03 0.39992571659112E+03
2.600000 0.44459460928744E+03 0.44413513298513E+03 0.44304849653796E+03
2.650000 0.48947355506189E+03 0.48916163784019E+03 0.48801451842235E+03
2.700000 0.53679521113125E+03 0.53669433440981E+03 0.53550028123436E+03
2.750000 0.58751128683361E+03 0.58769320338720E+03 0.58647089343981E+03
2.800000 0.64279907760419E+03 0.64334196862781E+03 0.64211594498907E+03
2.850000 0.70395175799078E+03 0.70493746307718E+03 0.70373872089665E+03
2.900000 0.77222876966526E+03 0.77373910804099E+03 0.77260544679424E+03
2.950000 0.84867931683533E+03 0.85079162517928E+03 0.84976768922434E+03
3.000000 0.93395716718066E+03 0.93673929394499E+03 0.93587623035639E+03
Values with other broadenings for temperature X are reported in the files epsilon2_indabs_X.dat
===================================================================
Memory usage: VmHWM = 102Mb
VmPeak = 1033Mb
===================================================================
Finish writing dos file si.dos
Finish writing phdos files si.phdos and si.phdos_proj
Unfolding on the coarse grid
elphon_wrap : 0.02s CPU 0.05s WALL ( 1 calls)
INITIALIZATION:
Electron-Phonon interpolation
ephwann : 859.10s CPU 872.10s WALL ( 1 calls)
ep-interp : 851.34s CPU 862.27s WALL ( 64 calls)
DynW2B : 0.02s CPU 0.02s WALL ( 64 calls)
HamW2B : 12.65s CPU 13.22s WALL ( 33152 calls)
ephW2Bp : 48.78s CPU 58.98s WALL ( 64 calls)
ephW2B : 4.07s CPU 4.18s WALL ( 8096 calls)
Total program execution
EPW : 14m19.12s CPU 14m32.17s WALL
===============================================================================
The functionality-dependent EPW.bib file was created with suggested citations.
Please consider citing the papers listed in EPW.bib.
===============================================================================

73
test-suite/epw_mob/epw5.in Normal file
View File

@ -0,0 +1,73 @@
--
&inputepw
prefix = 'si'
amass(1) = 28.0855
outdir = './'
iverbosity = 0
elph = .true.
epwwrite = .true.
epwread = .false.
etf_mem = 1
vme = 'dipole'
lindabs = .true.
efermi_read = .true.
fermi_energy = 6.8
eig_read = .true.
omegamin = 0.05
omegamax = 3.0
omegastep = 0.05
n_r = 3.4
lifc = .true.
asr_typ = 'crystal'
nbndsub = 16
wannierize = .false.
num_iter = 1500
iprint = 2
dis_win_max = 18
dis_froz_max= 8.5
proj(1) = 'Si : sp3'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'L 0.50 0.00 0.00 G 0.00 0.00 0.00'
wdata(4) = 'G 0.00 0.00 0.00 X 0.50 0.50 0.00'
wdata(5) = 'end kpoint_path'
wdata(6) = 'bands_plot_format = gnuplot'
wdata(7) = 'guiding_centres = .true.'
wdata(8) = 'dis_num_iter = 500'
wdata(9) = 'num_print_cycles = 10'
wdata(10) = 'dis_mix_ratio = 1.0'
wdata(11) = 'conv_tol = 1E-9'
wdata(12) = 'conv_window = 4'
elecselfen = .false.
phonselfen = .false.
a2f = .false.
fsthick = 4.0 ! eV
temps = 300 ! K
degaussw = 0.5 ! eV
dvscf_dir = './save/'
nkf1 = 8
nkf2 = 8
nkf3 = 8
nqf1 = 4
nqf2 = 4
nqf3 = 4
nk1 = 4
nk2 = 4
nk3 = 4
nq1 = 2
nq2 = 2
nq3 = 2
/

73
test-suite/epw_mob/epw6.in Normal file
View File

@ -0,0 +1,73 @@
--
&inputepw
prefix = 'si'
amass(1) = 28.0855
outdir = './'
iverbosity = 0
elph = .true.
epwwrite = .false.
epwread = .true.
etf_mem = 1
vme = 'dipole'
lindabs = .true.
efermi_read = .true.
fermi_energy = 6.8
eig_read = .true.
omegamin = 0.05
omegamax = 3.0
omegastep = 0.05
n_r = 3.4
lifc = .true.
asr_typ = 'crystal'
nbndsub = 16
wannierize = .false.
num_iter = 1500
iprint = 2
dis_win_max = 18
dis_froz_max= 8.5
proj(1) = 'Si : sp3'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'L 0.50 0.00 0.00 G 0.00 0.00 0.00'
wdata(4) = 'G 0.00 0.00 0.00 X 0.50 0.50 0.00'
wdata(5) = 'end kpoint_path'
wdata(6) = 'bands_plot_format = gnuplot'
wdata(7) = 'guiding_centres = .true.'
wdata(8) = 'dis_num_iter = 500'
wdata(9) = 'num_print_cycles = 10'
wdata(10) = 'dis_mix_ratio = 1.0'
wdata(11) = 'conv_tol = 1E-9'
wdata(12) = 'conv_window = 4'
elecselfen = .false.
phonselfen = .false.
a2f = .false.
fsthick = 4.0 ! eV
temps = 300 ! K
degaussw = 0.5 ! eV
dvscf_dir = './save/'
nkf1 = 8
nkf2 = 8
nkf3 = 8
nqf1 = 4
nqf2 = 4
nqf3 = 4
nk1 = 4
nk2 = 4
nk3 = 4
nq1 = 2
nq2 = 2
nq3 = 2
/

1345
test-suite/epw_mob/si.eig Normal file
View File

File diff suppressed because it is too large Load Diff

2
test-suite/epw_super/epw5.in
View File

@ -34,7 +34,7 @@
eliashberg = .true.
mp_mesh_k = .true.
fila2f = 'MgB2.a2f_iso'
fila2f = 'MgB2.a2f'
liso = .true.
limag = .true.
tc_linear = .true.

2
test-suite/jobconfig
View File

@ -159,7 +159,7 @@ inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf_epw.in', '1'), ('nscf_epw.i
[epw_mob/]
program = EPW
inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('q2r.in', '4'), ('scf.in', '1'), ('nscf.in', '1'), ('epw1.in', '3'), ('epw2.in', '3'), ('epw3.in', '3'), ('epw4.in', '3')
inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('q2r.in', '4'), ('scf.in', '1'), ('nscf.in', '1'), ('epw1.in', '3'), ('epw2.in', '3'), ('epw3.in', '3'), ('epw4.in', '3'), ('epw5.in', '3'), ('epw6.in', '3')
[epw_mob_ibte/]
program = EPW

2
test-suite/not_epw_comp/Makefile
View File

@ -31,5 +31,5 @@ depend:
phonon2.o: supp.o
do_phonon2.o: supp.o
phq_readin.o: supp.o
phq_readin2.o: supp.o
include ../../PHonon/PH/make.depend

58
test-suite/not_epw_comp/do_phonon2.f90
View File

@ -8,31 +8,29 @@
!-----------------------------------------------------------------------
SUBROUTINE do_phonon2(auxdyn)
!-----------------------------------------------------------------------
!
! ... This is the main driver of the phonon code.
! ... It assumes that the preparatory stuff has been already done.
! ... When the code calls this routine it has already read input
! ... decided which irreducible representations have to be calculated
! ... and it has set the variables that decide which work this routine
! ... will do. The parallel stuff has been already setup by the calling
! ... codes. This routine makes the two loops over
! ... the q points and the irreps and does only the calculations
! ... that have been decided by the driver routine.
! ... At a generic q, if necessary it recalculates the band structure
! ... calling pwscf again.
! ... Then it can calculate the response to an atomic displacement,
! ... the dynamical matrix at that q, and the electron-phonon
! ... interaction at that q. At q=0 it can calculate the linear response
! ... to an electric field perturbation and hence the dielectric
! ... constant, the Born effective charges and the polarizability
! ... at imaginary frequencies.
! ... At q=0, from the second order response to an electric field,
! ... it can calculate also the electro-optic and the raman tensors.
!! This is the main driver of the phonon code. It assumes that the
!! preparatory stuff has been already done.
!! When the code calls this routine it has already read input
!! decided which irreducible representations have to be calculated
!! and it has set the variables that decide which work this routine
!! will do. The parallel stuff has been already setup by the calling
!! codes. This routine makes the two loops over
!! the q-points and the irreps and does only the calculations
!! that have been decided by the driver routine.
!! At a generic q-point, if necessary, it recalculates the band structure
!! calling pwscf again. Then it can calculate the response to an atomic
!! displacement, the dynamical matrix at that q-point, and the
!! electron-phonon interaction at that q. At q=0 it can calculate
!! the linear response to an electric field perturbation and hence the
!! dielectric constant, the Born effective charges and the polarizability
!! at imaginary frequencies.
!! At q=0, from the second order response to an electric field,
!! it can calculate also the electro-optic and the raman tensors.
!
USE disp, ONLY : nqs
USE control_ph, ONLY : epsil, trans, qplot, only_init, &
only_wfc, rec_code, where_rec
only_wfc, rec_code, where_rec, reduce_io
USE el_phon, ONLY : elph, elph_mat, elph_simple, elph_epa
!
! YAMBO >
@ -42,16 +40,21 @@ SUBROUTINE do_phonon2(auxdyn)
USE elph_tetra_mod, ONLY : elph_tetra, elph_tetra_lambda, elph_tetra_gamma
USE elph_scdft_mod, ONLY : elph_scdft
USE io_global, ONLY : stdout
! FIXME: see below setup_pw
USE noncollin_module, ONLY : noncolin, domag
USE ahc, ONLY : elph_ahc, elph_do_ahc
USE el_phon2, ONLY : elph_epw
USE io_files, ONLY : iunwfc
USE buffers, ONLY : close_buffer
IMPLICIT NONE
!
CHARACTER (LEN=256), INTENT(IN) :: auxdyn
INTEGER :: iq
INTEGER :: iq, qind
LOGICAL :: do_band, do_iq, setup_pw
!
qind = 0
!
DO iq = 1, nqs
!
CALL prepare_q(auxdyn, do_band, do_iq, setup_pw, iq)
@ -59,16 +62,23 @@ SUBROUTINE do_phonon2(auxdyn)
! If this q is not done in this run, cycle
!
IF (.NOT.do_iq) CYCLE
qind = qind + 1
!
! If necessary the bands are recalculated
!
if (elph_mat.and.(qind.eq.1)) call wfck2r_ep()
! Note (A. Urru): This has still to be cleaned (setup_pw
! should be correctly set by prepare_q: here we force it
! to be .true. in order for the code to work properly in
! the case SO-MAG).
!
setup_pw=setup_pw .OR. (noncolin .AND. domag)
IF (setup_pw) CALL run_nscf(do_band, iq)
IF (setup_pw) THEN
IF (reduce_io .AND. (qind == 1)) THEN
CALL close_buffer( iunwfc, 'DELETE' )
ENDIF
CALL run_nscf(do_band, iq)
ENDIF
!
! If only_wfc=.TRUE. the code computes only the wavefunctions
!
@ -152,4 +162,6 @@ SUBROUTINE do_phonon2(auxdyn)
!
END DO
call wfck2r_clean_files()
END SUBROUTINE do_phonon2

58
test-suite/not_epw_comp/phonon2.f90
View File

@ -8,38 +8,38 @@
!-----------------------------------------------------------------------
PROGRAM phonon2
!-----------------------------------------------------------------------
!! This is the main driver of the phonon code.
!! It reads all the quantities calculated by \(\texttt{pwscf}\), it
!! checks if some recover file is present and determines which
!! calculation needs to be done. Finally, it calls \(\texttt{do_phonon}\)
!! that does the loop over the q points.
!! Presently implemented:
!
! ... This is the main driver of the phonon code.
! ... It reads all the quantities calculated by pwscf, it
! ... checks if some recover file is present and determines
! ... which calculation needs to be done. Finally, it calls do_phonon
! ... that does the loop over the q points.
! ... Presently implemented:
! ... dynamical matrix (q/=0) NC [4], US [4], PAW [4]
! ... dynamical matrix (q=0) NC [5], US [5], PAW [4]
! ... dielectric constant NC [5], US [5], PAW [3]
! ... born effective charges NC [5], US [5], PAW [3]
! ... polarizability (iu) NC [2], US [2]
! ... electron-phonon NC [3], US [3]
! ... electro-optic NC [1]
! ... raman tensor NC [1]
!! * dynamical matrix (\(q\neq 0\)) NC [4], US [4], PAW [4]
!! * dynamical matrix (\(q=0\)) NC [5], US [5], PAW [4]
!! * dielectric constant NC [5], US [5], PAW [3]
!! * Born effective charges NC [5], US [5], PAW [3]
!! * polarizability (iu) NC [2], US [2]
!! * electron-phonon NC [3], US [3]
!! * electro-optic NC [1]
!! * Raman tensor NC [1]
!
! NC = norm conserving pseudopotentials
! US = ultrasoft pseudopotentials
! PAW = projector augmented-wave
! [1] LDA,
! [2] [1] + GGA,
! [3] [2] + LSDA/sGGA,
! [4] [3] + Spin-orbit/nonmagnetic, non-local vdW functionals, DFT-D2
! [5] [4] + Spin-orbit/magnetic (experimental when available)
!! NC = norm conserving pseudopotentials
!! US = ultrasoft pseudopotentials
!! PAW = projector augmented-wave
!! [1] LDA,
!! [2] [1] + GGA,
!! [3] [2] + LSDA/sGGA,
!! [4] [3] + Spin-orbit/nonmagnetic, non-local vdW functionals, DFT-D2
!! [5] [4] + Spin-orbit/magnetic (experimental when available)
!
!! Not implemented in \(\texttt{ph.x}\):
!! [6] [5] + constraints on the magnetization
!! [7] Tkatchenko-Scheffler, DFT-D3
!! [8] Hybrid and meta-GGA functionals
!! [9] External Electric field
!! [10] nonperiodic boundary conditions.
!
! Not implemented in ph.x:
! [6] [5] + constraints on the magnetization
! [7] Tkatchenko-Scheffler, DFT-D3
! [8] Hybrid and meta-GGA functionals
! [9] External Electric field
! [10] nonperiodic boundary conditions.
USE control_flags, ONLY : use_para_diag
USE control_ph, ONLY : bands_computed, qplot
USE check_stop, ONLY : check_stop_init

81
test-suite/not_epw_comp/phq_readin2.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2022 Quantum ESPRESSO group
! Copyright (C) 2001-2020 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -9,10 +9,9 @@
!----------------------------------------------------------------------------
SUBROUTINE phq_readin2()
!----------------------------------------------------------------------------
!
! This routine reads the control variables for the program phononq.
! A second routine, read_file, reads the variables saved to file
! by the self-consistent program.
!! This routine reads the control variables for the program \(\texttt{phononq}\).
!! A second routine, \(\texttt{read_file}\), reads the variables saved to file
!! by the self-consistent program.
!
!
USE kinds, ONLY : DP
@ -30,7 +29,6 @@ SUBROUTINE phq_readin2()
USE fixed_occ, ONLY : tfixed_occ
USE lsda_mod, ONLY : lsda, nspin
USE fft_base, ONLY : dffts
USE noncollin_module, ONLY : domag, lspinorb
USE cellmd, ONLY : lmovecell
USE run_info, ONLY : title
USE control_ph, ONLY : maxter, alpha_mix, lgamma_gamma, epsil, &
@ -49,7 +47,7 @@ SUBROUTINE phq_readin2()
USE disp, ONLY : nq1, nq2, nq3, x_q, wq, nqs, lgamma_iq
USE io_files, ONLY : tmp_dir, prefix, postfix, create_directory, &
check_tempdir, xmlpun_schema
USE noncollin_module, ONLY : i_cons, noncolin
USE noncollin_module, ONLY : domag, i_cons, noncolin, lspinorb
USE control_flags, ONLY : iverbosity, modenum
USE io_global, ONLY : meta_ionode, meta_ionode_id, ionode, ionode_id, &
qestdin, stdout
@ -168,12 +166,12 @@ SUBROUTINE phq_readin2()
! ldiag : if .true. force diagonalization of the dyn mat
! lqdir : if .true. each q writes in its own directory
! search_sym : if .true. analyze symmetry if possible
! nk1,nk2,nk3, k1,k2,k3 :
! nk1,nk2,nk3, k1,k2,k3 :
! when specified in input, the phonon run uses a different
! k-point mesh from that used for the charge density.
!
! dvscf_star%open : if .true. write in dvscf_star%dir the dvscf_q
! 'for all q' in the star of q with suffix dvscf_star%ext.
! 'for all q' in the star of q with suffix dvscf_star%ext.
! The dvscf_q' is written in the basis dvscf_star%basis;
! if dvscf_star%pat is .true. also save a pattern file.
! dvscf_star%dir, dvscf_star%ext, dvscf_star%basis : see dvscf_star%open
@ -182,25 +180,25 @@ SUBROUTINE phq_readin2()
!
! elph_nbnd_min,
! elph_nbnd_max: if (elph_mat=.true.) it dumps the eph matrix element from elph_nbnd_min
! to elph_nbnd_max
! to elph_nbnd_max
! el_ph_ngauss,
! el_ph_nsigma,
! el_ph_nsigma,
! el_ph_sigma : if (elph_mat=.true.) it defines the kind and the val-ue of the
! smearing to be used in the eph coupling calculation.
! qplot, : if true a list of q points is given in input
! q_in_band_form: if true the input list of q points defines paths
! q_in_band_form: if true the input list of q points defines paths
! q2d, : if .true. the q list define a mesh in a square.
! low_directory_check : if .true. only the requested representations
! are searched on file
!
! read_dns_bare : If .true. the code tries to read three files in DFPT+U calculations:
! dnsorth, dnsbare, d2nsbare
! d2ns_type : DFPT+U - the 2nd bare derivative of occupation matrices ns
! dnsorth, dnsbare, d2nsbare
! d2ns_type : DFPT+U - the 2nd bare derivative of occupation matrices ns
! (d2ns_bare matrix). Experimental! This is why it is not documented in Doc.
! d2ns_type='full': matrix calculated with no approximation.
! d2ns_type='fmmp': assume a m <=> m' symmetry.
! d2ns_type='full': matrix calculated with no approximation.
! d2ns_type='fmmp': assume a m <=> m' symmetry.
! d2ns_type='diag': if okvan=.true. the matrix is calculated retaining only
! for <\beta_J|\phi_I> products where for J==I.
! for <\beta_J|\phi_I> products where for J==I.
! d2ns_type='dmmp': same as 'diag', but also assuming a m <=> m'.
! diagonalization : diagonalization method used in the nscf calc
! ldvscf_interpolate: if .true., use Fourier interpolation of phonon potential
@ -307,7 +305,7 @@ SUBROUTINE phq_readin2()
k1 = 0
k2 = 0
k3 = 0
!
kx = 0.D0
ky = 0.D0
kz = 0.D0
@ -392,7 +390,7 @@ SUBROUTINE phq_readin2()
CALL mp_bcast(nogg, meta_ionode_id, world_comm )
CALL mp_bcast(q2d, meta_ionode_id, world_comm )
CALL mp_bcast(q_in_band_form, meta_ionode_id, world_comm )
!
CALL mp_bcast(kx, meta_ionode_id, world_comm )
CALL mp_bcast(ky, meta_ionode_id, world_comm )
CALL mp_bcast(kz, meta_ionode_id, world_comm )
@ -415,8 +413,6 @@ SUBROUTINE phq_readin2()
ENDDO
IF (niter_ph.LT.1.OR.niter_ph.GT.maxter) CALL errore ('phq_readin', &
' Wrong niter_ph ', 1)
IF (nmix_ph.LT.1.OR.nmix_ph.GT.5) CALL errore ('phq_readin', ' Wrong &
&nmix_ph ', 1)
IF (iverbosity.NE.0.AND.iverbosity.NE.1) CALL errore ('phq_readin', &
&' Wrong iverbosity ', 1)
IF (fildyn.EQ.' ') CALL errore ('phq_readin', ' Wrong fildyn ', 1)
@ -430,11 +426,12 @@ SUBROUTINE phq_readin2()
!
!
elph_tetra = 0
elph_epw=.false.
SELECT CASE( trim( electron_phonon ) )
CASE( 'simple' )
elph=.true.
elph_mat=.false.
elph_simple=.true.
elph_simple=.true.
elph_epa=.false.
CASE( 'epa' )
elph=.true.
@ -569,7 +566,7 @@ SUBROUTINE phq_readin2()
ELSE
CALL mp_bcast(xq, meta_ionode_id, world_comm )
ENDIF
IF (.NOT.ldisp) THEN
lgamma = xq (1) .EQ.0.D0.AND.xq (2) .EQ.0.D0.AND.xq (3) .EQ.0.D0
IF ( (epsil.OR.zue.or.lraman.or.elop) .AND..NOT.lgamma) &
@ -739,7 +736,7 @@ SUBROUTINE phq_readin2()
ALLOCATE(x_q(3,nqs))
ALLOCATE(wq(nqs))
wq(:)=wqaux(:)
x_q(:,1:nqs)=xqaux(:,1:nqs)
x_q(:,1:nqs)=xqaux(:,1:nqs)
ENDIF
DEALLOCATE(xqaux)
DEALLOCATE(wqaux)
@ -749,7 +746,7 @@ SUBROUTINE phq_readin2()
( ABS(x_q(2,iq)) .LT. 1.0e-10_dp ) .AND. &
( ABS(x_q(3,iq)) .LT. 1.0e-10_dp )
ENDDO
WRITE(stdout, '(//5x,"Dynamical matrices for q-points given in input")')
WRITE(stdout, '(//5x,"Dynamical matrices for q-points given in input")')
WRITE(stdout, '(5x,"(",i4,"q-points):")') nqs
WRITE(stdout, '(5x," N xq(1) xq(2) xq(3) " )')
DO iq = 1, nqs
@ -757,6 +754,8 @@ SUBROUTINE phq_readin2()
END DO
ENDIF
!
IF (reduce_io) io_level=0
!
! DFPT+U: the occupation matrix ns is read via read_file
!
CALL read_file ( )
@ -767,7 +766,11 @@ SUBROUTINE phq_readin2()
! read from input (this happens if nk1*nk2*nk3 > 0; otherwise reset_grid
! returns .false., leaves the current values, read in read_file, unchanged)
!
newgrid = reset_grid (nk1, nk2, nk3, k1, k2, k3)
newgrid = reset_grid (nk1, nk2, nk3, k1, k2, k3)
if(newgrid.and.elph_mat)then
WRITE(stdout, '(//5x,"WARNING: Wannier elph do not use explicit new grid: nk1 nk2 nk3 ignored")')
newgrid=.false.
end if
!
tmp_dir=tmp_dir_save
!
@ -777,14 +780,14 @@ SUBROUTINE phq_readin2()
'cannot start from pw.x data file using Gamma-point tricks',1)
IF (lda_plus_u) THEN
!
!
WRITE(stdout,'(/5x,a)') "Phonon calculation with DFPT+U; please cite"
WRITE(stdout,'(5x,a)') "A. Floris et al., Phys. Rev. B 84, 161102(R) (2011)"
WRITE(stdout,'(5x,a)') "A. Floris et al., Phys. Rev. B 101, 064305 (2020)"
WRITE(stdout,'(5x,a)') "in publications or presentations arising from this work."
!
!
IF (Hubbard_projectors.NE."atomic") CALL errore("phq_readin", &
" The phonon code for this Hubbard_projectors type is not implemented",1)
" The phonon code for this Hubbard projectors type is not implemented",1)
IF (lda_plus_u_kind.NE.0) CALL errore("phq_readin", &
" The phonon code for this lda_plus_u_kind is not implemented",1)
IF (elph) CALL errore("phq_readin", &
@ -805,7 +808,7 @@ SUBROUTINE phq_readin2()
IF (ts_vdw) CALL errore('phq_readin',&
'The phonon code with TS-VdW is not yet available',1)
IF (ldftd3) CALL errore('phq_readin',&
'The phonon code with Grimme''s DFT-D3 is not yet available',1)
@ -818,10 +821,10 @@ SUBROUTINE phq_readin2()
IF (okpaw.and.(lraman.or.elop)) CALL errore('phq_readin',&
'The phonon code with paw and raman or elop is not yet available',1)
IF (magnetic_sym) THEN
IF (magnetic_sym) THEN
WRITE(stdout,'(/5x,a)') "Phonon calculation in the non-collinear magnetic case;"
WRITE(stdout,'(5x,a)') "please cite A. Urru and A. Dal Corso, Phys. Rev. B 100,"
WRITE(stdout,'(5x,a)') "please cite A. Urru and A. Dal Corso, Phys. Rev. B 100,"
WRITE(stdout,'(5x,a)') "045115 (2019) for the theoretical background."
IF (okpaw) CALL errore('phq_readin',&
@ -839,8 +842,6 @@ SUBROUTINE phq_readin2()
IF (lmovecell) CALL errore('phq_readin', &
'The phonon code is not working after vc-relax',1)
IF (reduce_io) io_level=1
if(elph_mat.and.fildvscf.eq.' ') call errore('phq_readin',&
'el-ph with wannier requires fildvscf',1)
@ -849,7 +850,7 @@ SUBROUTINE phq_readin2()
IF(elph.and.nimage>1) call errore('phq_readin',&
'el-ph with images not implemented',1)
IF (elph.OR.fildvscf /= ' ') lqdir=.TRUE.
IF(dvscf_star%open.and.nimage>1) CALL errore('phq_readin',&
@ -908,6 +909,10 @@ SUBROUTINE phq_readin2()
IF ((nat_todo /= 0) .and. lgamma_gamma) CALL errore( &
'phq_readin', 'gamma_gamma tricks with nat_todo &
& not available. Use nogg=.true.', 1)
IF (lda_plus_u .AND. lgamma_gamma) THEN
WRITE(stdout,'(5x,a)') "DFPT+U does not support k=gamma and q=gamma tricks: disabling them..."
lgamma_gamma=.FALSE.
ENDIF
!
IF (nimage > 1 .AND. lgamma_gamma) CALL errore( &
'phq_readin','gamma_gamma tricks with images not implemented',1)
@ -925,7 +930,7 @@ SUBROUTINE phq_readin2()
!
!YAMBO >
IF (elph .AND. .NOT.(lgauss .OR. ltetra) &
.AND. .NOT. (elph_yambo .OR. elph_ahc .OR. elph_epw)) &
.AND. .NOT. (elph_yambo .OR. elph_ahc .OR. elph_epw).and..not.elph_mat) &
CALL errore ('phq_readin', 'Electron-phonon only for metals', 1)
!YAMBO <
IF (elph .AND. fildvscf.EQ.' ' .AND. .NOT. ldvscf_interpolate) &
@ -947,7 +952,7 @@ SUBROUTINE phq_readin2()
!
! end of reading, close unit qestdin, remove temporary input file if existing
! FIXME: closing input file here breaks alpha2F.x that reads what follows
!!! IF (meta_ionode) ios = close_input_file ()
!!! IF (meta_ionode) ios = close_input_file ()
IF (epsil.AND.(lgauss .OR. ltetra)) &
CALL errore ('phq_readin', 'no elec. field with metals', 1)