diff --git a/EPW/src/Makefile b/EPW/src/Makefile index cec85a733..408b461d9 100644 --- a/EPW/src/Makefile +++ b/EPW/src/Makefile @@ -23,6 +23,7 @@ epwcom.o \ constants_epw.o \ io_epw.o \ elph2.o \ +division.o \ eliashbergcom.o \ superconductivity.o \ superconductivity_aniso.o \ @@ -30,6 +31,7 @@ superconductivity_iso.o \ io_eliashberg.o \ io_scattering.o \ transportcom.o \ +close_epw.o \ printing.o \ transport.o \ transport_iter.o \ @@ -39,9 +41,7 @@ allocate_epwq.o \ bcast_epw_input.o \ bloch2wan.o \ broyden.o \ -close_epw.o \ createkmap.o \ -deallocate_epw.o \ dvanqq2.o \ dvqpsi_us3.o \ dvqpsi_us_only3.o \ @@ -60,7 +60,6 @@ gmap_sym.o \ indabs.o \ io_dyn_mat2.o \ kfold.o \ -kpointdivision.o \ kpoint_grid_epw.o \ ktokpmq.o \ loadkmesh.o \ @@ -72,6 +71,7 @@ openfilepw.o \ rgd_blk_epw_fine_mem.o \ plot_band.o \ poolgather.o \ +print_ibte.o \ readdvscf.o \ readgmap.o \ readmat_shuffle2.o \ diff --git a/EPW/src/bcast_epw_input.f90 b/EPW/src/bcast_epw_input.f90 index a4ce93211..5f00e8a0c 100644 --- a/EPW/src/bcast_epw_input.f90 +++ b/EPW/src/bcast_epw_input.f90 @@ -49,7 +49,7 @@ restart, restart_freq, prtgkk, nel, meff, epsiHEG, & scatread, restart, restart_freq, restart_filq, & lphase, omegamin, omegamax, omegastep, n_r, lindabs,& - mob_maxiter, use_ws + mob_maxiter, use_ws, epmatkqread, selecqread USE elph2, ONLY : elph USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm @@ -133,6 +133,8 @@ CALL mp_bcast (lphase , meta_ionode_id, world_comm) CALL mp_bcast (lindabs , meta_ionode_id, world_comm) CALL mp_bcast (use_ws , meta_ionode_id, world_comm) + CALL mp_bcast (epmatkqread , meta_ionode_id, world_comm) + CALL mp_bcast (selecqread , meta_ionode_id, world_comm) ! ! integers ! diff --git a/EPW/src/close_epw.f90 b/EPW/src/close_epw.f90 index 6343c063f..c3f677825 100644 --- a/EPW/src/close_epw.f90 +++ b/EPW/src/close_epw.f90 @@ -1,36 +1,255 @@ ! - ! Copyright (C) 2010-2016 Samuel Ponce', Roxana Margine, Carla Verdi, Feliciano Giustino + ! Copyright (C) 2010-2019 Samuel Ponce', Roxana Margine, Carla Verdi, Feliciano Giustino ! Copyright (C) 2007-2009 Jesse Noffsinger, Brad Malone, Feliciano Giustino ! ! This file is distributed under the terms of the GNU General Public ! License. See the file `LICENSE' in the root directory of the ! present distribution, or http://www.gnu.org/copyleft.gpl.txt . ! - ! Original code adapted from PH/close_phq - Quantum-ESPRESSO group - ! 09/2009 This subroutine is functional and probably complete - ! a few more files may be deleted to clean the working directory + ! + !---------------------------------------------------------------------- + MODULE close_epw + !---------------------------------------------------------------------- + !! + !! This module contains routines related to deallocation and closing of files + !! + IMPLICIT NONE ! - !------------------------------------------------------------------ - SUBROUTINE close_epw - !------------------------------------------------------------------ - ! - USE units_lr, ONLY : iuwfc - USE units_ph, ONLY : iudwf, iudrho - USE phcom, ONLY : fildrho - USE mp_global, ONLY : me_pool,root_pool - USE io_epw, ONLY : iunepmatwe - USE epwcom, ONLY : etf_mem - ! - implicit none - ! - IF (etf_mem == 1 .OR. etf_mem == 2) THEN - CLOSE (unit = iunepmatwe, status = 'delete') - ENDIF - ! - CLOSE (unit = iuwfc, status = 'keep') - CLOSE (unit = iudwf, status = 'keep') - IF (me_pool == root_pool ) THEN - IF (fildrho.ne.' ') CLOSE (unit = iudrho, status = 'keep') - ENDIF - ! - END SUBROUTINE close_epw + CONTAINS + ! + ! + !---------------------------------------------------------------------------- + SUBROUTINE iter_close + !---------------------------------------------------------------------------- + ! + ! This subroutine opens all the files needed to save scattering rates for the IBTE. + ! + USE kinds, ONLY : DP + USE io_files, ONLY : tmp_dir, prefix + USE io_epw, ONLY : iufilibtev_sup, iunepmat, iunsparseq, iunsparsek, & + iunsparsei, iunsparsej, iunsparset, iunsparseqcb, & + iunsparsekcb, iunrestart, iunsparseicb, iunsparsejcb,& + iunsparsetcb, iunepmatcb, iunepmatwp2 + USE epwcom, ONLY : iterative_bte, mp_mesh_k, int_mob, carrier, etf_mem, & + epmatkqread + USE elph2, ONLY : inv_tau_all, zi_allvb, inv_tau_allcb, zi_allcb, & + map_rebal, map_rebal_inv + USE transportcom, ONLY : s_BZtoIBZ_full, ixkqf_tr +#if defined(__MPI) + USE parallel_include, ONLY : MPI_MODE_WRONLY, MPI_MODE_CREATE, MPI_INFO_NULL +#endif + ! + IMPLICIT NONE + ! + ! Local variables + INTEGER :: ierr + !! Error status + ! + DEALLOCATE (inv_tau_all) + DEALLOCATE (zi_allvb) + IF (mp_mesh_k .AND. iterative_bte .AND. epmatkqread) DEALLOCATE (s_BZtoIBZ_full) + IF (mp_mesh_k .AND. iterative_bte .AND. epmatkqread) DEALLOCATE (ixkqf_tr) + IF (int_mob .AND. carrier) DEALLOCATE (inv_tau_allcb) + IF (int_mob .AND. carrier) DEALLOCATE (zi_allcb) + ! +#if defined(__MPI) + IF (etf_mem == 1) then + CALL MPI_FILE_CLOSE(iunepmatwp2,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_close', 'error in MPI_FILE_CLOSE',1 ) + ENDIF + ! + IF (iterative_bte) THEN + CALL MPI_FILE_CLOSE(iunepmat,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_close', 'error in MPI_FILE_CLOSE',1) + CALL MPI_FILE_CLOSE(iunsparseq,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_close', 'error in MPI_FILE_CLOSE',1) + CALL MPI_FILE_CLOSE(iunsparsek,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_close', 'error in MPI_FILE_CLOSE',1) + CALL MPI_FILE_CLOSE(iunsparsei,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_close', 'error in MPI_FILE_CLOSE',1) + CALL MPI_FILE_CLOSE(iunsparsej,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_close', 'error in MPI_FILE_CLOSE',1) + CALL MPI_FILE_CLOSE(iunsparset,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_close', 'error in MPI_FILE_CLOSE',1) + + CALL MPI_FILE_CLOSE(iunepmatcb,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_close', 'error in MPI_FILE_CLOSE',1) + CALL MPI_FILE_CLOSE(iunsparseqcb,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_close', 'error in MPI_FILE_CLOSE',1) + CALL MPI_FILE_CLOSE(iunsparsekcb,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_close', 'error in MPI_FILE_CLOSE',1) + CALL MPI_FILE_CLOSE(iunsparseicb,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_close', 'error in MPI_FILE_CLOSE',1) + CALL MPI_FILE_CLOSE(iunsparsejcb,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_close', 'error in MPI_FILE_CLOSE',1) + CALL MPI_FILE_CLOSE(iunsparsetcb,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_close', 'error in MPI_FILE_CLOSE',1) + ENDIF +#endif + ! + !---------------------------------------------------------------------------- + END SUBROUTINE iter_close + !---------------------------------------------------------------------------- + + !---------------------------------------------------------------------- + SUBROUTINE deallocate_epw + !---------------------------------------------------------------------- + !! + !! deallocates the variables allocated by allocate_epw + !! this routine is unchanged as of 3/9/09 and should be cleaned and fixed + !! 09/2009 Cleanup still necessary + !! 12/2009 Added variables from elph.f90 + !! + !! RM - Nov/Dec 2014 + !! Imported the noncolinear case implemented by xlzhang + !! + !---------------------------------------------------------------------- + USE phcom, ONLY : alphap, alphasum, alphasum_nc, & + becsum_nc, dmuxc, dpsi,& + drc, dpsi, dyn, evq, dvpsi,& + int5, vlocq, int2_so, int5_so + USE lrus, ONLY : becp1, int3, int3_nc + USE phus, ONLY : int1, int1_nc, int2, int4, int4_nc + USE lr_symm_base, ONLY : rtau + USE noncollin_module, ONLY : m_loc + USE control_lr, ONLY : nbnd_occ + USE becmod, ONLY : becp, deallocate_bec_type + USE elph2, ONLY : el_ph_mat, epf17, epsi, etf,& + etq, et_all, wf, wkf, wqf, & + xkq, xk_all, zstar, xkf, xqf, epmatwp, eps_rpa + USE epwcom, ONLY : epbread, epwread + USE modes, ONLY : npert, u, name_rap_mode, num_rap_mode + USE qpoint, ONLY : eigqts, igkq + USE klist, ONLY : nks + ! + IMPLICIT NONE + ! + INTEGER :: ik + !! k-point number + INTEGER :: ipol + !! Polarization number + ! + IF ( epwread .and. .not. epbread ) THEN + ! EPW variables ONLY + ! + IF(ALLOCATED(el_ph_mat)) DEALLOCATE (el_ph_mat) + IF(ALLOCATED(epmatwp)) DEALLOCATE (epmatwp) + IF(ALLOCATED(epf17)) DEALLOCATE (epf17) + IF(ALLOCATED(etq)) DEALLOCATE (etq) + IF(ALLOCATED(etf)) DEALLOCATE (etf) + IF(ALLOCATED(wf)) DEALLOCATE (wf) + IF(ALLOCATED(xkq)) DEALLOCATE (xkq) + IF(ALLOCATED(xkf)) DEALLOCATE (xkf) + IF(ALLOCATED(wkf)) DEALLOCATE (wkf) + IF(ALLOCATED(xqf)) DEALLOCATE (xqf) + IF(ALLOCATED(wqf)) DEALLOCATE (wqf) + IF(ALLOCATED(xk_all)) DEALLOCATE (xk_all) + IF(ALLOCATED(et_all)) DEALLOCATE (et_all) + IF(ALLOCATED(eps_rpa)) DEALLOCATE (eps_rpa) + IF(ALLOCATED(eps_rpa)) DEALLOCATE (eps_rpa) + ! + ELSE + ! + IF(ASSOCIATED(evq)) DEALLOCATE(evq) + IF(ASSOCIATED(igkq)) DEALLOCATE(igkq) + ! + IF(ALLOCATED(dvpsi)) DEALLOCATE (dvpsi) + IF(ALLOCATED(dpsi)) DEALLOCATE ( dpsi) + ! + IF(ALLOCATED(vlocq)) DEALLOCATE (vlocq) + IF(ALLOCATED(dmuxc)) DEALLOCATE (dmuxc) + ! + IF(ALLOCATED(eigqts)) DEALLOCATE (eigqts) + IF(ALLOCATED(rtau)) DEALLOCATE (rtau) + IF(ASSOCIATED(u)) DEALLOCATE (u) + if(allocated(name_rap_mode)) deallocate (name_rap_mode) + if(allocated(num_rap_mode)) deallocate (num_rap_mode) + IF(ALLOCATED(dyn)) DEALLOCATE (dyn) + IF(ALLOCATED(epsi)) DEALLOCATE (epsi) + IF(ALLOCATED(zstar)) DEALLOCATE (zstar) + ! + IF(ALLOCATED(npert)) DEALLOCATE (npert) + ! + IF(ALLOCATED(int1)) DEALLOCATE (int1) + IF(ALLOCATED(int2)) DEALLOCATE (int2) + IF(ALLOCATED(int3)) DEALLOCATE (int3) + IF(ALLOCATED(int4)) DEALLOCATE (int4) + IF(ALLOCATED(int5)) DEALLOCATE (int5) + IF(ALLOCATED(int1_nc)) DEALLOCATE(int1_nc) + IF(ALLOCATED(int3_nc)) DEALLOCATE(int3_nc) + IF(ALLOCATED(int4_nc)) DEALLOCATE(int4_nc) + IF(ALLOCATED(becsum_nc)) DEALLOCATE(becsum_nc) + IF(ALLOCATED(alphasum_nc)) DEALLOCATE(alphasum_nc) + IF(ALLOCATED(int2_so)) DEALLOCATE(int2_so) + IF(ALLOCATED(int5_so)) DEALLOCATE(int5_so) + IF(ALLOCATED(alphasum)) DEALLOCATE (alphasum) + ! + if(allocated(alphap)) then + do ik=1,nks + do ipol=1,3 + call deallocate_bec_type ( alphap(ipol,ik) ) + enddo + end do + deallocate (alphap) + endif + if(allocated(becp1)) then + do ik=1,size(becp1) + call deallocate_bec_type ( becp1(ik) ) + end do + deallocate(becp1) + end if + call deallocate_bec_type ( becp ) + + IF(ALLOCATED(nbnd_occ)) DEALLOCATE(nbnd_occ) + IF(ALLOCATED(m_loc)) DEALLOCATE(m_loc) + ! + IF(ALLOCATED(drc)) DEALLOCATE(drc) + ! + ! EPW variables + ! + IF(ALLOCATED(el_ph_mat)) DEALLOCATE (el_ph_mat) + IF(ALLOCATED(epmatwp)) DEALLOCATE (epmatwp) + IF(ALLOCATED(epf17)) DEALLOCATE (epf17) + IF(ALLOCATED(etq)) DEALLOCATE (etq) + IF(ALLOCATED(etf)) DEALLOCATE (etf) + IF(ALLOCATED(wf)) DEALLOCATE (wf) + IF(ALLOCATED(xkq)) DEALLOCATE (xkq) + IF(ALLOCATED(xkf)) DEALLOCATE (xkf) + IF(ALLOCATED(wkf)) DEALLOCATE (wkf) + IF(ALLOCATED(xqf)) DEALLOCATE (xqf) + IF(ALLOCATED(wqf)) DEALLOCATE (wqf) + IF(ALLOCATED(xk_all)) DEALLOCATE (xk_all) + IF(ALLOCATED(et_all)) DEALLOCATE (et_all) + IF(ALLOCATED(eps_rpa)) DEALLOCATE (eps_rpa) + ENDIF ! epwread .and. .not. epbread + ! + END SUBROUTINE deallocate_epw + ! --------------------------------------------------------------- + ! + !------------------------------------------------------------------ + SUBROUTINE close_final + !------------------------------------------------------------------ + ! + USE units_lr, ONLY : iuwfc + USE units_ph, ONLY : iudwf, iudrho + USE phcom, ONLY : fildrho + USE mp_global, ONLY : me_pool,root_pool + USE io_epw, ONLY : iunepmatwe + USE epwcom, ONLY : etf_mem + ! + implicit none + ! + IF (etf_mem == 1 .OR. etf_mem == 2) THEN + CLOSE (unit = iunepmatwe, status = 'delete') + ENDIF + ! + CLOSE (unit = iuwfc, status = 'keep') + CLOSE (unit = iudwf, status = 'keep') + IF (me_pool == root_pool ) THEN + IF (fildrho.ne.' ') CLOSE (unit = iudrho, status = 'keep') + ENDIF + ! + END SUBROUTINE close_final + ! ------------------------------------------------------------------ + ! + END MODULE close_epw diff --git a/EPW/src/constants_epw.f90 b/EPW/src/constants_epw.f90 index a62bab03c..efe7af7a9 100644 --- a/EPW/src/constants_epw.f90 +++ b/EPW/src/constants_epw.f90 @@ -64,6 +64,8 @@ REAL(DP), PARAMETER :: eps16 = 1.0E-16_DP REAL(DP), PARAMETER :: eps24 = 1.0E-24_DP REAL(DP), PARAMETER :: eps32 = 1.0E-32_DP + REAL(DP), PARAMETER :: eps80 = 1.0E-80_DP + REAL(DP), PARAMETER :: eps160 = 1.0E-160_DP ! END MODULE constants_epw diff --git a/EPW/src/deallocate_epw.f90 b/EPW/src/deallocate_epw.f90 deleted file mode 100644 index ad905054f..000000000 --- a/EPW/src/deallocate_epw.f90 +++ /dev/null @@ -1,139 +0,0 @@ - ! - ! Copyright (C) 2010-2016 Samuel Ponce', Roxana Margine, Carla Verdi, Feliciano Giustino - ! Copyright (C) 2007-2009 Jesse Noffsinger, Brad Malone, Feliciano Giustino - ! - ! This file is distributed under the terms of the GNU General Public - ! License. See the file `LICENSE' in the root directory of the - ! present distribution, or http://www.gnu.org/copyleft.gpl.txt . - ! - ! Code adapted from PH/deallocate_phq - Quantum-ESPRESSO group - ! - !---------------------------------------------------------------------- - SUBROUTINE deallocate_epw - !---------------------------------------------------------------------- - !! - !! deallocates the variables allocated by allocate_epw - !! this routine is unchanged as of 3/9/09 and should be cleaned and fixed - !! 09/2009 Cleanup still necessary - !! 12/2009 Added variables from elph.f90 - !! - !! RM - Nov/Dec 2014 - !! Imported the noncolinear case implemented by xlzhang - !! - !---------------------------------------------------------------------- - USE phcom, ONLY : alphap, alphasum, alphasum_nc, & - becsum_nc, dmuxc, dpsi,& - drc, dpsi, dyn, evq, dvpsi,& - int5, vlocq, int2_so, int5_so - USE lrus, ONLY : becp1, int3, int3_nc - USE phus, ONLY : int1, int1_nc, int2, int4, int4_nc - USE lr_symm_base, ONLY : rtau - USE noncollin_module, ONLY : m_loc - USE control_lr, ONLY : nbnd_occ - USE becmod, ONLY : becp, deallocate_bec_type - USE elph2, ONLY : el_ph_mat, epf17, epsi, etf,& - etq, et_all, wf, wkf, wqf, & - xkq, xk_all, zstar, xkf, xqf, epmatwp, eps_rpa - USE epwcom, ONLY : epbread, epwread - USE modes, ONLY : npert, u, name_rap_mode, num_rap_mode - USE qpoint, ONLY : eigqts, igkq - USE klist, ONLY : nks - ! - IMPLICIT NONE - INTEGER :: ik, ipol - ! - IF ( epwread .and. .not. epbread ) THEN - ! EPW variables ONLY - ! - IF(ALLOCATED(el_ph_mat)) DEALLOCATE (el_ph_mat) - IF(ALLOCATED(epmatwp)) DEALLOCATE (epmatwp) - IF(ALLOCATED(epf17)) DEALLOCATE (epf17) - IF(ALLOCATED(etq)) DEALLOCATE (etq) - IF(ALLOCATED(etf)) DEALLOCATE (etf) - IF(ALLOCATED(wf)) DEALLOCATE (wf) - IF(ALLOCATED(xkq)) DEALLOCATE (xkq) - IF(ALLOCATED(xkf)) DEALLOCATE (xkf) - IF(ALLOCATED(wkf)) DEALLOCATE (wkf) - IF(ALLOCATED(xqf)) DEALLOCATE (xqf) - IF(ALLOCATED(wqf)) DEALLOCATE (wqf) - IF(ALLOCATED(xk_all)) DEALLOCATE (xk_all) - IF(ALLOCATED(et_all)) DEALLOCATE (et_all) - IF(ALLOCATED(eps_rpa)) DEALLOCATE (eps_rpa) - IF(ALLOCATED(eps_rpa)) DEALLOCATE (eps_rpa) - ! - ELSE - ! - IF(ASSOCIATED(evq)) DEALLOCATE(evq) - IF(ASSOCIATED(igkq)) DEALLOCATE(igkq) - ! - IF(ALLOCATED(dvpsi)) DEALLOCATE (dvpsi) - IF(ALLOCATED(dpsi)) DEALLOCATE ( dpsi) - ! - IF(ALLOCATED(vlocq)) DEALLOCATE (vlocq) - IF(ALLOCATED(dmuxc)) DEALLOCATE (dmuxc) - ! - IF(ALLOCATED(eigqts)) DEALLOCATE (eigqts) - IF(ALLOCATED(rtau)) DEALLOCATE (rtau) - IF(ASSOCIATED(u)) DEALLOCATE (u) - if(allocated(name_rap_mode)) deallocate (name_rap_mode) - if(allocated(num_rap_mode)) deallocate (num_rap_mode) - IF(ALLOCATED(dyn)) DEALLOCATE (dyn) - IF(ALLOCATED(epsi)) DEALLOCATE (epsi) - IF(ALLOCATED(zstar)) DEALLOCATE (zstar) - ! - IF(ALLOCATED(npert)) DEALLOCATE (npert) - ! - IF(ALLOCATED(int1)) DEALLOCATE (int1) - IF(ALLOCATED(int2)) DEALLOCATE (int2) - IF(ALLOCATED(int3)) DEALLOCATE (int3) - IF(ALLOCATED(int4)) DEALLOCATE (int4) - IF(ALLOCATED(int5)) DEALLOCATE (int5) - IF(ALLOCATED(int1_nc)) DEALLOCATE(int1_nc) - IF(ALLOCATED(int3_nc)) DEALLOCATE(int3_nc) - IF(ALLOCATED(int4_nc)) DEALLOCATE(int4_nc) - IF(ALLOCATED(becsum_nc)) DEALLOCATE(becsum_nc) - IF(ALLOCATED(alphasum_nc)) DEALLOCATE(alphasum_nc) - IF(ALLOCATED(int2_so)) DEALLOCATE(int2_so) - IF(ALLOCATED(int5_so)) DEALLOCATE(int5_so) - IF(ALLOCATED(alphasum)) DEALLOCATE (alphasum) - ! - if(allocated(alphap)) then - do ik=1,nks - do ipol=1,3 - call deallocate_bec_type ( alphap(ipol,ik) ) - enddo - end do - deallocate (alphap) - endif - if(allocated(becp1)) then - do ik=1,size(becp1) - call deallocate_bec_type ( becp1(ik) ) - end do - deallocate(becp1) - end if - call deallocate_bec_type ( becp ) - - IF(ALLOCATED(nbnd_occ)) DEALLOCATE(nbnd_occ) - IF(ALLOCATED(m_loc)) DEALLOCATE(m_loc) - ! - IF(ALLOCATED(drc)) DEALLOCATE(drc) - ! - ! EPW variables - ! - IF(ALLOCATED(el_ph_mat)) DEALLOCATE (el_ph_mat) - IF(ALLOCATED(epmatwp)) DEALLOCATE (epmatwp) - IF(ALLOCATED(epf17)) DEALLOCATE (epf17) - IF(ALLOCATED(etq)) DEALLOCATE (etq) - IF(ALLOCATED(etf)) DEALLOCATE (etf) - IF(ALLOCATED(wf)) DEALLOCATE (wf) - IF(ALLOCATED(xkq)) DEALLOCATE (xkq) - IF(ALLOCATED(xkf)) DEALLOCATE (xkf) - IF(ALLOCATED(wkf)) DEALLOCATE (wkf) - IF(ALLOCATED(xqf)) DEALLOCATE (xqf) - IF(ALLOCATED(wqf)) DEALLOCATE (wqf) - IF(ALLOCATED(xk_all)) DEALLOCATE (xk_all) - IF(ALLOCATED(et_all)) DEALLOCATE (et_all) - IF(ALLOCATED(eps_rpa)) DEALLOCATE (eps_rpa) - ENDIF ! epwread .and. .not. epbread - ! - END SUBROUTINE deallocate_epw diff --git a/EPW/src/division.f90 b/EPW/src/division.f90 new file mode 100644 index 000000000..d91a002f3 --- /dev/null +++ b/EPW/src/division.f90 @@ -0,0 +1,254 @@ + ! + ! Copyright (C) 2010-2016 Samuel Ponce', Roxana Margine, Carla Verdi, Feliciano Giustino + ! Copyright (C) 2007-2009 Jesse Noffsinger, Brad Malone, Feliciano Giustino + ! + ! This file is distributed under the terms of the GNU General Public + ! License. See the file `LICENSE' in the root directory of the + ! present distribution, or http://www.gnu.org/copyleft.gpl.txt . + ! + !---------------------------------------------------------------------- + MODULE division + !---------------------------------------------------------------------- + !! + !! This module contains various core splitting routines + !! + IMPLICIT NONE + ! + CONTAINS + ! + !--------------------------------------------------------------------- + SUBROUTINE kpointdivision ( ik0 ) + !--------------------------------------------------------------------- + !! + !! This is just to find the first kpoint block in the pool + !! + !--------------------------------------------------------------------- + ! + USE mp_global, ONLY : my_pool_id,npool + USE pwcom, ONLY : nkstot + ! + implicit none + integer :: ik0 + integer :: nkl, nkr, iks + ! +#if defined(__MPI) + ! + ! number of kpoint blocks, kpoints per pool and reminder + ! + nkl = 1 * ( nkstot / npool ) + nkr = ( nkstot - nkl * npool ) / 1 + ! + ! the reminder goes to the first nkr pools + ! (0...nkr-1) + ! + IF ( my_pool_id < nkr ) nkl = nkl + 1 !kunit + ! + ! the index of the first k point in this pool + ! + iks = nkl * my_pool_id + 1 + IF ( my_pool_id >= nkr ) iks = iks + nkr * 1 !kunit + ! + ! the index of the first k point block in this pool - 1 + ! (I will need the index of ik, not ikk) + ! + ik0 = ( iks - 1 ) + ! +#else + ik0 = 0 +#endif + ! + END SUBROUTINE kpointdivision + ! + !----------------------------------------------------------------------- + SUBROUTINE fkbounds( nktot, lower_bnd, upper_bnd ) + !----------------------------------------------------------------------- + !! + !! Subroutine finds the lower and upper bounds a k-grid in parallel + !! + !! @ 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 + !----------------------------------------------------------------------- + ! + USE mp_global, ONLY : my_pool_id, npool + ! + IMPLICIT NONE + ! + INTEGER, INTENT (in) :: nktot + !! nktot k-points splited over pools + INTEGER, INTENT (out) :: lower_bnd + !! Lower kpt bounds for that image pool + INTEGER, INTENT (out) :: upper_bnd + !! Upper kpt for that image pool + ! +#if defined(__MPI) + ! + INTEGER :: nkl, nkr + ! + ! find the bounds of k-dependent arrays in the parallel case + ! number of kpoint blocks, kpoints per pool and reminder + ! + nkl = nktot / npool + nkr = nktot - nkl * npool + ! + ! the reminder goes to the first nkr pools (0...nkr-1) + ! + IF (my_pool_id < nkr ) nkl = nkl + 1 + ! + ! the index of the first k point in this pool + ! + lower_bnd = my_pool_id * nkl + 1 + IF ( my_pool_id >= nkr ) lower_bnd = my_pool_id * nkl + 1 + nkr + ! + ! the index of the last k point in this pool + ! + upper_bnd = lower_bnd + nkl - 1 + ! +#else + ! + ! In serial the definitions are much easier + ! + lower_bnd = 1 + upper_bnd = nktot + ! +#endif + ! + RETURN + ! + END SUBROUTINE fkbounds + ! + !----------------------------------------------------------------------- + ! + ! + !----------------------------------------------------------------------- + SUBROUTINE fkbounds2( nktot, lower_bnd, upper_bnd ) + !----------------------------------------------------------------------- + !! + !! Subroutine finds the lower and upper bounds a k-grid in parallel + !! + !! @ 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 + !----------------------------------------------------------------------- + ! + USE mp_global, ONLY : my_pool_id, npool + USE parallel_include, ONLY : MPI_OFFSET_KIND + ! + IMPLICIT NONE + ! +#if defined(__MPI) + INTEGER (kind=MPI_OFFSET_KIND), INTENT (in) :: nktot + !! nktot k-points splited over pools +#else + INTEGER (KIND=8), INTENT (IN) :: ind_tot + !! nktot k-points splited over pools +#endif + INTEGER, INTENT (out) :: lower_bnd + !! Lower kpt bounds for that image pool + INTEGER, INTENT (out) :: upper_bnd + !! Upper kpt for that image pool + ! +#if defined(__MPI) + ! + INTEGER :: nkl, nkr + ! + ! find the bounds of k-dependent arrays in the parallel case + ! number of kpoint blocks, kpoints per pool and reminder + ! + nkl = nktot / npool + nkr = nktot - nkl * npool + ! + ! the reminder goes to the first nkr pools (0...nkr-1) + ! + IF (my_pool_id < nkr ) nkl = nkl + 1 + ! + ! the index of the first k point in this pool + ! + lower_bnd = my_pool_id * nkl + 1 + IF ( my_pool_id >= nkr ) lower_bnd = my_pool_id * nkl + 1 + nkr + ! + ! the index of the last k point in this pool + ! + upper_bnd = lower_bnd + nkl - 1 + ! +#else + ! + ! In serial the definitions are much easier + ! + lower_bnd = 1 + upper_bnd = nktot + ! +#endif + ! + RETURN + ! + END SUBROUTINE fkbounds2 + ! + !----------------------------------------------------------------------- + !----------------------------------------------------------------------- + !----------------------------------------------------------------------- + SUBROUTINE fkbounds_bnd( nbnd, lower_bnd, upper_bnd ) + !----------------------------------------------------------------------- + !! + !! Subroutine finds the lower and upper bounds in band parallelization + !! + !! @ Note: + !! If you have 20 bands and 2 images, this routine will return + !! lower_bnd= 1 and upper_bnd=10 for the first pool + !! lower_bnd= 11 and upper_bnd=19 for the second pool + !----------------------------------------------------------------------- + ! + USE mp_images, ONLY: nimage, my_image_id + ! number of images, number of processor within an image, index of the proc within an image + ! + IMPLICIT NONE + ! + INTEGER, INTENT (in) :: nbnd + !! Total number of band to be splitted among images + INTEGER, INTENT (out) :: lower_bnd + !! Lower band bounds for that image pool + INTEGER, INTENT (out) :: upper_bnd + !! Upper band bound for that image pool + ! +#if defined(__MPI) + ! + INTEGER :: nkl, nkr + ! + ! find the bounds of k-dependent arrays in the parallel case + ! number of kpoint blocks, kpoints per pool and reminder + ! + nkl = nbnd / nimage + nkr = nbnd - nkl * nimage + ! + ! the reminder goes to the first nkr pools (0...nkr-1) + ! + IF (my_image_id < nkr ) nkl = nkl + 1 + ! + ! the index of the first k point in this pool + ! + lower_bnd = my_image_id * nkl + 1 + IF ( my_image_id >= nkr ) lower_bnd = my_image_id * nkl + 1 + nkr + ! + ! the index of the last k point in this pool + ! + upper_bnd = lower_bnd + nkl - 1 + ! +#else + ! + ! In serial the definitions are much easier + ! + lower_bnd = 1 + upper_bnd = nbnd + ! +#endif + ! + RETURN + ! + END SUBROUTINE fkbounds_bnd + ! + !----------------------------------------------------------------------- + ! + END MODULE division + diff --git a/EPW/src/elph2.f90 b/EPW/src/elph2.f90 index 118c5eb8b..24e3d32b7 100644 --- a/EPW/src/elph2.f90 +++ b/EPW/src/elph2.f90 @@ -59,12 +59,6 @@ sigmar_all(:,:), &! To store sigmar, sigmai and zi globally sigmai_all(:,:), &! sigmai_mode(:,:,:), &! - Fi_all(:,:,:,:), &! - F_current(:,:,:,:), &! - F_SERTA(:,:,:,:), &! - Fi_allcb(:,:,:,:), &! - F_currentcb(:,:,:,:), &! - F_SERTAcb(:,:,:,:), &! zi_all(:,:), &! esigmar_all(:,:,:), &! esigmai_all(:,:,:), &! @@ -100,8 +94,6 @@ igkq(:), &! Index for k+q+G vector igk_k_all(:,:), &! Global index (in case of parallel) ngk_all(:), &! Global number of plane wave for each global k-point - s_BZtoIBZ(:,:,:), &! Save the symmetry operation that brings BZ k into IBZ - BZtoIBZ(:), &! Map between the full uniform k-grid and the IBZ map_rebal(:), &! Map between the k-point and their load rebalanced one map_rebal_inv(:) ! Map between the k-point and their load rebalanced one INTEGER, allocatable :: & diff --git a/EPW/src/elphel2_shuffle.f90 b/EPW/src/elphel2_shuffle.f90 index e145a59e4..167249f60 100644 --- a/EPW/src/elphel2_shuffle.f90 +++ b/EPW/src/elphel2_shuffle.f90 @@ -60,7 +60,7 @@ USE mp, ONLY : mp_barrier, mp_bcast, mp_put,mp_sum USE kinds, ONLY : DP USE io_global, ONLY : stdout - USE wavefunctions, ONLY: evc + USE wavefunctions, ONLY : evc USE io_files, ONLY : diropn, seqopn USE wvfct, ONLY : npwx USE pwcom, ONLY : current_spin, isk, lsda, nbnd, xk, nks @@ -82,7 +82,8 @@ USE constants_epw, ONLY : czero, cone, ci USE control_flags, ONLY : iverbosity USE klist, ONLY : nkstot - USE noncollin_module, ONLY : noncolin, npol, nspin_mag + USE division, ONLY : kpointdivision, fkbounds, fkbounds_bnd + USE noncollin_module, ONLY : noncolin, npol, nspin_mag ! implicit none ! diff --git a/EPW/src/ephwann_shuffle.f90 b/EPW/src/ephwann_shuffle.f90 index e0742d589..ae6923821 100644 --- a/EPW/src/ephwann_shuffle.f90 +++ b/EPW/src/ephwann_shuffle.f90 @@ -25,8 +25,7 @@ !----------------------------------------------------------------------- ! USE kinds, ONLY : DP - USE pwcom, ONLY : nbnd, nks, nkstot, isk, & - et, xk, ef, nelec + USE pwcom, ONLY : nbnd, nks, nkstot, isk, et, xk, ef, nelec USE cell_base, ONLY : at, bg, omega, alat USE start_k, ONLY : nk1, nk2, nk3 USE ions_base, ONLY : nat, amass, ityp, tau @@ -40,14 +39,15 @@ scattering, nstemp, int_mob, scissor, carrier, & iterative_bte, longrange, scatread, nqf1, prtgkk, & nqf2, nqf3, mp_mesh_k, restart, ncarrier, plselfen, & - specfun_pl, lindabs, mob_maxiter, use_ws + specfun_pl, lindabs, mob_maxiter, use_ws, & + epmatkqread, selecqread USE noncollin_module, ONLY : noncolin USE constants_epw, ONLY : ryd2ev, ryd2mev, one, two, eps2, zero, czero, & twopi, ci, kelvin2eV, eps6 USE io_files, ONLY : prefix, diropn, tmp_dir USE io_global, ONLY : stdout, ionode USE io_epw, ONLY : lambda_phself, linewidth_phself, iunepmatwe, & - iunepmatwp, crystal, iunepmatwp2 + iunepmatwp, crystal, iunepmatwp2, iunrestart USE elph2, ONLY : cu, cuq, lwin, lwinq, map_rebal, map_rebal_inv, & chw, chw_ks, cvmew, cdmew, rdw, & epmatwp, epmatq, wf, etf, etf_k, etf_ks, xqf, xkf, & @@ -55,23 +55,24 @@ ibndmin, ibndmax, lambda_all, dmec, dmef, vmef, & sigmai_all, sigmai_mode, gamma_all, epsi, zstar, & efnew, sigmar_all, zi_all, nkqtotf, eps_rpa, & - nkqtotf, sigmar_all, zi_allvb, inv_tau_all, Fi_all, & - F_current, F_SERTA, inv_tau_allcb, zi_allcb, exband,& - Fi_allcb, F_currentcb, F_SERTAcb, BZtoIBZ, s_BZtoIBZ + nkqtotf, sigmar_all, zi_allvb, inv_tau_all, & + inv_tau_allcb, zi_allcb, exband USE transportcom, ONLY : transp_temp, mobilityh_save, mobilityel_save, lower_bnd, & - upper_bnd, ixkqf_tr, s_BZtoIBZ_full - USE wan2bloch, ONLY : dmewan2bloch, hamwan2bloch, dynwan2bloch, & - ephwan2blochp, ephwan2bloch, vmewan2bloch, & + upper_bnd + USE wan2bloch, ONLY : dmewan2bloch, hamwan2bloch, dynwan2bloch, & + ephwan2blochp, ephwan2bloch, vmewan2bloch, & dynifc2blochf, dynifc2blochc - USE bloch2wan, ONLY : hambloch2wan, dmebloch2wan, dynbloch2wan, & - vmebloch2wan, ephbloch2wane, ephbloch2wanp, & + USE bloch2wan, ONLY : hambloch2wan, dmebloch2wan, dynbloch2wan, & + vmebloch2wan, ephbloch2wane, ephbloch2wanp, & ephbloch2wanp_mem USE wigner, ONLY : wigner_seitz_wrap USE io_eliashberg, ONLY : write_ephmat, count_kpoints, kmesh_fine, kqmap_fine - USE transport, ONLY : transport_coeffs, scattering_rate_q - USE transport_iter,ONLY : iterativebte + USE transport, ONLY : transport_coeffs, scattering_rate_q, qwindow USE printing, ONLY : print_gkk - USE io_scattering, ONLY : F_read, electron_read, tau_read + USE io_scattering, ONLY : electron_read, tau_read, iter_open + USE transport_iter,ONLY : iter_restart + USE close_epw, ONLY : iter_close + USE division, ONLY : fkbounds #ifdef __NAG USE f90_unix_io, ONLY : flush #endif @@ -80,7 +81,8 @@ USE mp_global, ONLY : inter_pool_comm, intra_pool_comm, root_pool USE mp_world, ONLY : mpime, world_comm #if defined(__MPI) - USE parallel_include, ONLY: MPI_MODE_RDONLY, MPI_INFO_NULL + USE parallel_include, ONLY : MPI_MODE_RDONLY, MPI_INFO_NULL, MPI_OFFSET_KIND, & + MPI_OFFSET #endif ! implicit none @@ -110,6 +112,8 @@ !! integer variable for I/O control INTEGER :: iq !! Counter on coarse q-point grid + INTEGER :: iqq + !! Counter on coarse q-point grid INTEGER :: iq_restart !! Counter on coarse q-point grid INTEGER :: ik @@ -166,6 +170,14 @@ !! Counter on bands when use_ws == .true. INTEGER :: iw2 !! Counter on bands when use_ws == .true. + INTEGER :: iter + !! Current iteration number + INTEGER :: itemp + !! Temperature index + INTEGER :: icbm + !! Index of the CBM + INTEGER :: totq + !! Total number of q-points within the fsthick window. INTEGER, ALLOCATABLE :: irvec_k(:,:) !! integer components of the ir-th Wigner-Seitz grid point in the basis !! of the lattice vectors for electrons @@ -181,8 +193,28 @@ INTEGER, ALLOCATABLE :: ndegen_g (:,:,:,:) !! Wigner-Seitz weights for the electron-phonon grid that depend on !! atomic positions $R - \tau(na)$ + INTEGER, ALLOCATABLE :: selecq(:) + !! Selected q-points within the fsthick window INTEGER, PARAMETER :: nrwsx=200 !! Maximum number of real-space Wigner-Seitz +#if defined(__MPI) + INTEGER (kind=MPI_OFFSET_KIND) :: ind_tot + INTEGER (kind=MPI_OFFSET_KIND) :: ind_totcb + INTEGER (kind=MPI_OFFSET_KIND) :: lrepmatw2 + INTEGER (kind=MPI_OFFSET_KIND) :: lrepmatw4 + INTEGER (kind=MPI_OFFSET_KIND) :: lrepmatw5 + INTEGER (kind=MPI_OFFSET_KIND) :: lrepmatw6 + !! Offset to tell where to start reading the file + INTEGER (kind=MPI_OFFSET_KIND) :: lsize + !! Offset to tell where to start reading the file +#else + INTEGER(kind=8) :: lrepmatw2 + INTEGER(kind=i4b) :: lrepmatw4 + INTEGER(kind=8) :: lrepmatw5 + INTEGER(kind=i4b) :: lrepmatw6 + !! Offset to tell where to start reading the file + INTEGER(kind=8) :: lsize +#endif ! REAL(kind=DP) :: rdotk_scal !! Real (instead of array) for $r\cdot k$ @@ -200,12 +232,24 @@ !! Maximum vector: at*nq REAL(kind=DP) :: w_centers(3,nbndsub) !! Wannier centers + REAL(KIND=DP) :: etemp + !! Temperature in Ry (this includes division by kb) + REAL(KIND=DP) :: ef0(nstemp) + !! Fermi level for the temperature itemp + REAL(KIND=DP) :: efcb(nstemp) + !! Second Fermi level for the temperature itemp + REAL(KIND=DP) :: dummy(3) + !! Dummy variable + REAL(KIND=DP), EXTERNAL :: fermicarrier + !! Function that returns the Fermi level so that n=p (if int_mob = .true.) REAL(kind=DP), EXTERNAL :: efermig !! External function to calculate the fermi energy REAL(kind=DP), EXTERNAL :: efermig_seq !! Same but in sequential REAL(kind=DP), PARAMETER :: eps = 0.01/ryd2mev !! Tolerence + REAL(kind=DP), ALLOCATABLE :: etf_all(:,:) + !! Eigen-energies on the fine grid collected from all pools in parallel case REAL(kind=DP), ALLOCATABLE :: w2 (:) !! Interpolated phonon frequency REAL(kind=DP), ALLOCATABLE :: irvec_r (:,:) @@ -220,6 +264,10 @@ !! real-space length for phonons, in units of alat REAL(kind=DP), ALLOCATABLE :: wslen_g(:) !! real-space length for electron-phonons, in units of alat + REAL(kind=DP), ALLOCATABLE :: vkk_all(:,:,:) + !! velocity from all the k-point + REAL(kind=DP), ALLOCATABLE :: wkf_all(:) + !! k-point weights for all the k-points ! COMPLEX(kind=DP), ALLOCATABLE :: epmatwe (:,:,:,:,:) !! e-p matrix in wannier basis - electrons @@ -241,31 +289,6 @@ !! Used to store $e^{2\pi r \cdot k}$ exponential COMPLEX(kind=DP), ALLOCATABLE :: cfacq(:,:,:) !! Used to store $e^{2\pi r \cdot k+q}$ exponential - - ! Conductivity ------------ - INTEGER :: iter - !! Current iteration number - INTEGER :: itemp - !! Temperature index - INTEGER :: icbm - !! Index of the CBM - REAL(KIND=DP) :: error_h - !! Error in the hole iterative BTE - REAL(KIND=DP) :: error_el - !! Error in the electron iterative BTE - REAL(KIND=DP) :: etemp - !! Temperature in Ry (this includes division by kb) - REAL(KIND=DP) :: ef0(nstemp) - !! Fermi level for the temperature itemp - REAL(KIND=DP) :: efcb(nstemp) - !! Second Fermi level for the temperature itemp - REAL(kind=DP), ALLOCATABLE :: etf_all(:,:) - !! Eigen-energies on the fine grid collected from all pools in parallel case - REAL(KIND=DP), EXTERNAL :: fermicarrier - !! Function that returns the Fermi level so that n=p (if int_mob = .true.) - REAL(KIND=DP) :: dummy(3) - !! Dummy variable - ! ----------------- ! IF (nbndsub.ne.nbnd) & WRITE(stdout, '(/,5x,a,i4)' ) 'Band disentanglement is used: nbndsub = ', nbndsub @@ -738,7 +761,6 @@ CALL load_rebal() ENDIF ! - ! ! xqf must be in crystal coordinates ! ! this loops over the fine mesh of q points. @@ -773,568 +795,523 @@ ! ! Fine mesh set of g-matrices. It is large for memory storage ALLOCATE ( epf17 (ibndmax-ibndmin+1, ibndmax-ibndmin+1, nmodes, nkf) ) - epf17(:,:,:,:) = czero - ALLOCATE ( etf_all ( nbndsub, nkqtotf ) ) + ALLOCATE ( etf_all ( ibndmax-ibndmin+1, nkqtotf/2 ) ) ALLOCATE ( inv_tau_all (nstemp, ibndmax-ibndmin+1, nkqtotf/2) ) - inv_tau_all(:,:,:) = zero ALLOCATE ( zi_allvb (nstemp, ibndmax-ibndmin+1, nkqtotf/2) ) - zi_allvb(:,:,:) = zero + epf17(:,:,:,:) = czero + etf_all(:,:) = zero + inv_tau_all(:,:,:) = zero + zi_allvb(:,:,:) = zero ! IF (int_mob .AND. carrier) THEN ALLOCATE ( inv_tau_allcb (nstemp, ibndmax-ibndmin+1, nkqtotf/2) ) - inv_tau_allcb(:,:,:) = zero ALLOCATE ( zi_allcb (nstemp, ibndmax-ibndmin+1, nkqtotf/2) ) - zi_allcb(:,:,:) = zero - ENDIF - ! - ! Initialization and restart when doing IBTE - !IF (iterative_bte) THEN - ! IF (epmatkqread) THEN - ! CALL iter_restart(etf_all, wkf_all, vkk_all, ind_tot, ind_totcb, ef0, efcb) - ! ENDIF - !ENDIF - IF (iterative_bte) THEN - ALLOCATE(Fi_all(3,ibndmax-ibndmin+1,nkqtotf/2,nstemp)) - ! Current iterative F(i+1) function - ALLOCATE(F_current(3,ibndmax-ibndmin+1,nkqtotf/2,nstemp)) - ALLOCATE(F_SERTA(3,ibndmax-ibndmin+1,nkqtotf/2,nstemp)) - Fi_all(:,:,:,:) = zero - F_current(:,:,:,:) = zero - F_SERTA(:,:,:,:) = zero - ALLOCATE(mobilityh_save(nstemp)) - ALLOCATE(mobilityel_save(nstemp)) - mobilityh_save(:) = zero - mobilityel_save(:) = zero - IF (int_mob .AND. carrier) THEN - ALLOCATE(Fi_allcb(3,ibndmax-ibndmin+1,nkqtotf/2,nstemp)) - ALLOCATE(F_currentcb(3,ibndmax-ibndmin+1,nkqtotf/2,nstemp)) - ALLOCATE(F_SERTAcb(3,ibndmax-ibndmin+1,nkqtotf/2,nstemp)) - Fi_allcb(:,:,:,:) = zero - F_currentcb(:,:,:,:) = zero - F_SERTAcb(:,:,:,:) = zero - ENDIF - ALLOCATE ( BZtoIBZ(nkf1*nkf2*nkf3) ) - ALLOCATE ( s_BZtoIBZ(3,3,nkf1*nkf2*nkf3) ) - BZtoIBZ(:) = 0 - s_BZtoIBZ(:,:,:) = 0 + inv_tau_allcb(:,:,:) = zero + zi_allcb(:,:,:) = zero ENDIF ! - ! Start iteration index - iter = 1 - !iter = 0 - ! Error for iterative BTE - IF (int_mob .OR. (ncarrier > 1E5)) THEN - error_el = 10_DP - ELSE - error_el = 0_DP + ! ------------------------------------------------ + ! The IBTE implement works in two steps + ! 1) compute the dominant scattering rates and store them to file + ! 2) read them from file and solve the IBTE where all important element are in memory + ! ------------------------------------------------ + ! + ! Initialization and restart when doing IBTE + IF (iterative_bte) THEN +998 continue ! Continue after all scattering rates have been computed in print_ibte + IF (epmatkqread) THEN + ! + ALLOCATE( vkk_all( 3, ibndmax-ibndmin+1, nkqtotf/2 ) ) + ALLOCATE( wkf_all( nkqtotf/2 ) ) + ! + CALL iter_restart(etf_all, wkf_all, vkk_all, ind_tot, ind_totcb, ef0, efcb) + ! + DEALLOCATE(vkk_all) + DEALLOCATE(wkf_all) + DEALLOCATE(etf_all) + GOTO 999 + ! + ELSE ! epmatkqread + ! + ! Open the required files + CALL iter_open(ind_tot, ind_totcb, lrepmatw2, lrepmatw4, lrepmatw5, lrepmatw6) + ! + ENDIF + ENDIF + ! + ! ----------------------------------------------------------------------- + ! Determines which q-points falls within the fsthick windows + ! Store the result in the selecq.fmt file + ! If the file exists, automatically restart from the file + ! ----------------------------------------------------------------------- + totq = 0 + ! Check if the file has been pre-computed + IF (mpime == ionode_id) THEN + INQUIRE(FILE='selecq.fmt',EXIST=exst) ENDIF - IF (int_mob .OR. (ncarrier < 1E5)) THEN - error_h = 10_DP - ELSE - error_h = 0_DP + CALL mp_bcast(exst, ionode_id, world_comm) + ! + IF (exst) THEN + IF (selecqread) THEN + WRITE(stdout,'(5x,a)')' ' + WRITE(stdout,'(5x,a)')'Reading selecq.fmt file. ' + CALL qwindow(exst, nrr_k, dims, totq, selecq, irvec_r, ndegen_k, cufkk, cufkq) + ELSE + WRITE(stdout,'(5x,a)')' ' + WRITE(stdout,'(5x,a)')'A selecq.fmt file was found but re-created because selecqread == .false. ' + CALL qwindow(.FALSE., nrr_k, dims, totq, selecq, irvec_r, ndegen_k, cufkk, cufkq) + ENDIF + ELSE ! exst + IF (selecqread) THEN + CALL errore( 'ephwann_shuffle', 'Variable selecqread == .true. but file selecq.fmt not found.',1 ) + ELSE + CALL qwindow(exst, nrr_k, dims, totq, selecq, irvec_r, ndegen_k, cufkk, cufkq) + ENDIF ENDIF - ! - ! Restart calculation + ! + ! + WRITE(stdout,'(5x,a,i8,a)')'We only need to compute ',totq, ' q-points' + WRITE(stdout,'(5x,a)')' ' + ! + ! ----------------------------------------------------------------------- + ! Possible restart during step 1) + ! ----------------------------------------------------------------------- iq_restart = 1 first_cycle = .FALSE. first_time = .TRUE. + ! + ! Restart in SERTA case or self-energy case IF (restart) THEN - ! IF ( elecselfen ) THEN - IF ( .not. ALLOCATED (sigmar_all) ) ALLOCATE( sigmar_all(ibndmax-ibndmin+1, nkqtotf/2) ) - IF ( .not. ALLOCATED (sigmai_all) ) ALLOCATE( sigmai_all(ibndmax-ibndmin+1, nkqtotf/2) ) - IF ( .not. ALLOCATED (zi_all) ) ALLOCATE( zi_all(ibndmax-ibndmin+1, nkqtotf/2) ) + ALLOCATE( sigmar_all(ibndmax-ibndmin+1, nkqtotf/2) ) + ALLOCATE( sigmai_all(ibndmax-ibndmin+1, nkqtotf/2) ) + ALLOCATE( zi_all(ibndmax-ibndmin+1, nkqtotf/2) ) sigmar_all(:,:) = zero sigmai_all(:,:) = zero - zi_all(:,:) = zero - ! - CALL electron_read(iq_restart, nqf, nkqtotf/2, sigmar_all, sigmai_all, zi_all) - ! + zi_all(:,:) = zero + CALL electron_read(iq_restart, totq, nkqtotf/2, sigmar_all, sigmai_all, zi_all) ENDIF IF ( scattering ) THEN - ! IF (int_mob .AND. carrier) THEN - ! ! Here inv_tau_all and inv_tau_allcb gets updated - CALL tau_read(iq_restart, nqf, nkqtotf/2, .TRUE.) + CALL tau_read(iq_restart, totq, nkqtotf/2, .TRUE.) ELSE ! Here inv_tau_all gets updated - CALL tau_read(iq_restart, nqf, nkqtotf/2, .FALSE.) + CALL tau_read(iq_restart, totq, nkqtotf/2, .FALSE.) ENDIF - ! ENDIF - IF ( iterative_bte ) THEN - ! - IF (int_mob .AND. carrier) THEN - CALL F_read(iter, iq_restart, nqf, nkqtotf/2, error_h, error_el, .TRUE.) - ELSE - CALL F_read(iter, iq_restart, nqf, nkqtotf/2, error_h, error_el, .FALSE.) - ENDIF - ! - IF (int_mob .OR. (ncarrier < 1E5)) THEN - IF ( error_h < eps2 ) WRITE(stdout,'(5x,a)') repeat('=',67) - IF ( error_h < eps2 ) & - WRITE( stdout,'(5x,"IBTE is converged with value for hole mobility of",1E18.6," "/)') MAXVAL(mobilityh_save(:)) - IF ( error_h < eps2 ) WRITE(stdout,'(5x,a)') repeat('=',67) - ENDIF - IF (int_mob .OR. (ncarrier > 1E5)) THEN - IF ( error_el < eps2 ) WRITE(stdout,'(5x,a)') repeat('=',67) - IF ( error_el < eps2 ) & - WRITE( stdout,'(5x,"IBTE is converged with value for electron mobility of",1E18.6," "/)') MAXVAL(mobilityel_save(:)) - IF ( error_el < eps2 ) WRITE(stdout,'(5x,a)') repeat('=',67) - ENDIF - ! - ENDIF ! ! If you restart from reading a file. This prevent ! the case were you restart but the file does not exist IF (iq_restart > 1) first_cycle = .TRUE. ! - ENDIF + ENDIF ! restart ! ! Scatread assumes that you alread have done the full q-integration ! We just do one loop to get interpolated eigenenergies. - IF(scatread) iq_restart = nqf -1 - ! - DO WHILE ( (error_h > eps2) .OR. (error_el > eps2) ) + IF(scatread) iq_restart = totq -1 + ! + ! Restart in IBTE case + IF (iterative_bte) THEN + IF (mpime == ionode_id) THEN + INQUIRE(FILE='restart_ibte.fmt',EXIST=exst) + ENDIF + CALL mp_bcast(exst, ionode_id, world_comm) + ! + IF (exst) THEN + IF (mpime.eq.ionode_id) THEN + OPEN(unit=iunrestart,file='restart_ibte.fmt',status='old',iostat=ios) + READ (iunrestart,*) iq_restart + READ (iunrestart,*) ind_tot + READ (iunrestart,*) ind_totcb + READ (iunrestart,*) lrepmatw2 + READ (iunrestart,*) lrepmatw4 + READ (iunrestart,*) lrepmatw5 + READ (iunrestart,*) lrepmatw6 + CLOSE(iunrestart) + ENDIF + CALL mp_bcast(iq_restart, ionode_id, world_comm ) + CALL MPI_BCAST( ind_tot, 1, MPI_OFFSET, ionode_id, world_comm, ierr) + CALL MPI_BCAST( ind_totcb, 1, MPI_OFFSET, ionode_id, world_comm, ierr) + CALL MPI_BCAST( lrepmatw2, 1, MPI_OFFSET, ionode_id, world_comm, ierr) + CALL MPI_BCAST( lrepmatw4, 1, MPI_OFFSET, ionode_id, world_comm, ierr) + CALL MPI_BCAST( lrepmatw5, 1, MPI_OFFSET, ionode_id, world_comm, ierr) + CALL MPI_BCAST( lrepmatw6, 1, MPI_OFFSET, ionode_id, world_comm, ierr) + IF( ierr /= 0 ) CALL errore( 'ephwann_shuffle', 'error in MPI_BCAST',1 ) + ! + ! Now, the iq_restart point has been done, so we need to do the next one except if last + !IF (iq_restart /= totq) iq_restart = iq_restart + 1 + ! Now, the iq_restart point has been done, so we need to do the next + iq_restart = iq_restart + 1 + WRITE(stdout,'(5x,a,i8,a)')'We restart from ',iq_restart, ' q-points' + ENDIF ! exst + ENDIF + ! ----------------------------------------------------------------------------- + ! + DO iqq = iq_restart, totq + ! This needs to be uncommented. + !epf17(:,:,:,:) = czero + ! + iq = selecq(iqq) + ! + CALL start_clock ( 'ep-interp' ) ! - IF ( iterative_bte ) THEN - IF (iter==1 .OR. first_cycle) THEN - WRITE(stdout,'(5x,a)') ' ' - WRITE(stdout,'(5x,a)') repeat('=',67) - WRITE(stdout,'(5x,"Start solving iterative Boltzmann Transport Equation")') - WRITE(stdout,'(5x,a/)') repeat('=',67) + ! In case of big calculation, show progression of iq (especially usefull when + ! elecselfen = true as nothing happen during the calculation otherwise. + ! + IF ( .not. phonselfen) THEN + IF (MOD(iq,100) == 0) THEN + WRITE(stdout, '(5x,a,i10,a,i10)' ) 'Progression iq (fine) = ',iq,'/',totq ENDIF - WRITE(stdout,'(/5x,"Iteration number:", i10," "/)') iter - ! - !IF (nstemp > 1) CALL errore('ephwann_shuffle', & - ! 'Iterative BTE can only be done at 1 temperature, nstemp = 1.',1) - ! - IF (iter > mob_maxiter) THEN - ! CALL errore('ephwann_shuffle', & - !'The iteration reached the maximum but did not converge. ',0) - WRITE(stdout,'(5x,a)') repeat('=',67) - WRITE(stdout,'(5x,"The iteration reached the maximum but did not converge.")') - WRITE(stdout,'(5x,a/)') repeat('=',67) - exit + ENDIF + ! + xxq = xqf (:, iq) + ! + ! ------------------------------------------------------ + ! dynamical matrix : Wannier -> Bloch + ! ------------------------------------------------------ + ! + IF (.not. lifc) THEN + CALL dynwan2bloch & + ( nmodes, nrr_q, irvec_q, ndegen_q, xxq, uf, w2 ) + ELSE + CALL dynifc2blochf ( nmodes, rws, nrws, xxq, uf, w2 ) + ENDIF + ! + ! ...then take into account the mass factors and square-root the frequencies... + ! + DO nu = 1, nmodes + ! + ! wf are the interpolated eigenfrequencies + ! (omega on fine grid) + ! + IF ( w2 (nu) .gt. 0.d0 ) THEN + wf(nu,iq) = sqrt(abs( w2 (nu) )) + ELSE + wf(nu,iq) = -sqrt(abs( w2 (nu) )) ENDIF - ! - ! Reading iter X if the file exist from a restart - !CALL F_read(Fi_all, ibndmax-ibndmin+1, nkqtotf/2, iter) - ! + ! + DO mu = 1, nmodes + na = (mu - 1) / 3 + 1 + uf (mu, nu) = uf (mu, nu) / sqrt(amass(ityp(na))) + ENDDO + ENDDO + ! + ! -------------------------------------------------------------- + ! epmat : Wannier el and Wannier ph -> Wannier el and Bloch ph + ! -------------------------------------------------------------- + ! + !DBSP + !CALL start_clock ( 'cl2' ) + IF (.NOT. longrange) THEN + CALL ephwan2blochp & + ( nmodes, xxq, irvec_g, ndegen_g, nrr_g, uf, epmatwef, nbndsub, nrr_k, dims, dims2 ) + ENDIF + !CALL stop_clock ( 'cl2' ) + ! + ! + ! number of k points with a band on the Fermi surface + fermicount = 0 + ! + IF (lscreen) THEN + IF (scr_typ == 0) CALL rpa_epsilon (xxq, wf(:,iq), nmodes, epsi, eps_rpa) + IF (scr_typ == 1) CALL tf_epsilon (xxq, nmodes, epsi, eps_rpa) ENDIF ! - !iter = iter +1 - ! - DO iq = iq_restart, nqf - ! This needs to be uncommented. - !epf17(:,:,:,:) = czero - ! - CALL start_clock ( 'ep-interp' ) - ! - ! In case of big calculation, show progression of iq (especially usefull when - ! elecselfen = true as nothing happen during the calculation otherwise. - ! - IF ( .not. phonselfen) THEN - IF (MOD(iq,50) == 0) THEN - WRITE(stdout, '(a,i10,a,i10)' ) ' Progression iq (fine) = ',iq,'/',nqf - ENDIF - ENDIF - ! - xxq = xqf (:, iq) - ! - ! ------------------------------------------------------ - ! dynamical matrix : Wannier -> Bloch - ! ------------------------------------------------------ - ! - IF (.not. lifc) THEN - CALL dynwan2bloch & - ( nmodes, nrr_q, irvec_q, ndegen_q, xxq, uf, w2 ) - ELSE - CALL dynifc2blochf ( nmodes, rws, nrws, xxq, uf, w2 ) - ENDIF - ! - ! ...then take into account the mass factors and square-root the frequencies... - ! - DO nu = 1, nmodes + ! this is a loop over k blocks in the pool + ! (size of the local k-set) + DO ik = 1, nkf + ! + ! xkf is assumed to be in crys coord + ! + ikk = 2 * ik - 1 + ikq = ikk + 1 + ! + xkk = xkf(:, ikk) + xkq = xkk + xxq + ! + CALL dgemv('t', 3, nrr_k, twopi, irvec_r, 3, xkk, 1, 0.0_DP, rdotk, 1 ) + CALL dgemv('t', 3, nrr_k, twopi, irvec_r, 3, xkq, 1, 0.0_DP, rdotk2, 1 ) + ! + IF (use_ws) THEN + DO iw=1, dims + DO iw2=1, dims + DO ir = 1, nrr_k + IF (ndegen_k(ir,iw2,iw) > 0) THEN + cfac(ir,iw2,iw) = exp( ci*rdotk(ir) ) / ndegen_k(ir,iw2,iw) + cfacq(ir,iw2,iw) = exp( ci*rdotk2(ir) ) / ndegen_k(ir,iw2,iw) + ENDIF + ENDDO + ENDDO + ENDDO + ELSE + cfac(:,1,1) = exp( ci*rdotk(:) ) / ndegen_k(:,1,1) + cfacq(:,1,1) = exp( ci*rdotk2(:) ) / ndegen_k(:,1,1) + ENDIF + ! + ! ------------------------------------------------------ + ! hamiltonian : Wannier -> Bloch + ! ------------------------------------------------------ + ! + ! Kohn-Sham first, then get the rotation matricies for following interp. + IF (eig_read) THEN + CALL hamwan2bloch & + ( nbndsub, nrr_k, cufkk, etf_ks(:, ikk), chw_ks, cfac, dims) + CALL hamwan2bloch & + ( nbndsub, nrr_k, cufkq, etf_ks(:, ikq), chw_ks, cfacq, dims) + ENDIF + ! + CALL hamwan2bloch & + ( nbndsub, nrr_k, cufkk, etf(:, ikk), chw, cfac, dims) + CALL hamwan2bloch & + ( nbndsub, nrr_k, cufkq, etf(:, ikq), chw, cfacq, dims) + ! + IF (vme) THEN ! - ! wf are the interpolated eigenfrequencies - ! (omega on fine grid) - ! - IF ( w2 (nu) .gt. 0.d0 ) THEN - wf(nu,iq) = sqrt(abs( w2 (nu) )) - ELSE - wf(nu,iq) = -sqrt(abs( w2 (nu) )) - ENDIF - ! - DO mu = 1, nmodes - na = (mu - 1) / 3 + 1 - uf (mu, nu) = uf (mu, nu) / sqrt(amass(ityp(na))) - ENDDO - ENDDO - ! - ! -------------------------------------------------------------- - ! epmat : Wannier el and Wannier ph -> Wannier el and Bloch ph - ! -------------------------------------------------------------- - ! - !DBSP - !CALL start_clock ( 'cl2' ) - IF (.NOT. longrange) THEN - CALL ephwan2blochp & - ( nmodes, xxq, irvec_g, ndegen_g, nrr_g, uf, epmatwef, nbndsub, nrr_k, dims, dims2 ) - ENDIF - !CALL stop_clock ( 'cl2' ) - ! - ! - ! number of k points with a band on the Fermi surface - fermicount = 0 - ! - IF (lscreen) THEN - IF (scr_typ == 0) CALL rpa_epsilon (xxq, wf(:,iq), nmodes, epsi, eps_rpa) - IF (scr_typ == 1) CALL tf_epsilon (xxq, nmodes, epsi, eps_rpa) - ENDIF - ! - ! this is a loop over k blocks in the pool - ! (size of the local k-set) - DO ik = 1, nkf - ! - ! xkf is assumed to be in crys coord - ! - ikk = 2 * ik - 1 - ikq = ikk + 1 - ! - xkk = xkf(:, ikk) - xkq = xkk + xxq - ! - CALL dgemv('t', 3, nrr_k, twopi, irvec_r, 3, xkk, 1, 0.0_DP, rdotk, 1 ) - CALL dgemv('t', 3, nrr_k, twopi, irvec_r, 3, xkq, 1, 0.0_DP, rdotk2, 1 ) - ! - IF (use_ws) THEN - DO iw=1, dims - DO iw2=1, dims - DO ir = 1, nrr_k - IF (ndegen_k(ir,iw2,iw) > 0) THEN - cfac(ir,iw2,iw) = exp( ci*rdotk(ir) ) / ndegen_k(ir,iw2,iw) - cfacq(ir,iw2,iw) = exp( ci*rdotk2(ir) ) / ndegen_k(ir,iw2,iw) - ENDIF - ENDDO - ENDDO - ENDDO - ELSE - cfac(:,1,1) = exp( ci*rdotk(:) ) / ndegen_k(:,1,1) - cfacq(:,1,1) = exp( ci*rdotk2(:) ) / ndegen_k(:,1,1) - ENDIF - ! - ! ------------------------------------------------------ - ! hamiltonian : Wannier -> Bloch + ! ------------------------------------------------------ + ! velocity: Wannier -> Bloch ! ------------------------------------------------------ ! - ! Kohn-Sham first, then get the rotation matricies for following interp. IF (eig_read) THEN - CALL hamwan2bloch & - ( nbndsub, nrr_k, cufkk, etf_ks(:, ikk), chw_ks, cfac, dims) - CALL hamwan2bloch & - ( nbndsub, nrr_k, cufkq, etf_ks(:, ikq), chw_ks, cfacq, dims) - ENDIF - ! - CALL hamwan2bloch & - ( nbndsub, nrr_k, cufkk, etf(:, ikk), chw, cfac, dims) - CALL hamwan2bloch & - ( nbndsub, nrr_k, cufkq, etf(:, ikq), chw, cfacq, dims) - ! - IF (vme) THEN - ! - ! ------------------------------------------------------ - ! velocity: Wannier -> Bloch - ! ------------------------------------------------------ - ! - IF (eig_read) THEN - CALL vmewan2bloch & - ( nbndsub, nrr_k, irvec_k, cufkk, vmef(:,:,:, ikk), etf(:,ikk), etf_ks(:,ikk), chw_ks, cfac, dims ) - CALL vmewan2bloch & - ( nbndsub, nrr_k, irvec_k, cufkq, vmef(:,:,:, ikq), etf(:,ikq), etf_ks(:,ikq), chw_ks, cfacq, dims ) - ELSE - CALL vmewan2bloch & - ( nbndsub, nrr_k, irvec_k, cufkk, vmef(:,:,:, ikk), etf(:,ikk), etf_ks(:,ikk), chw, cfac, dims ) - CALL vmewan2bloch & - ( nbndsub, nrr_k, irvec_k, cufkq, vmef(:,:,:, ikq), etf(:,ikq), etf_ks(:,ikq), chw, cfacq, dims ) - ENDIF + CALL vmewan2bloch & + ( nbndsub, nrr_k, irvec_k, cufkk, vmef(:,:,:, ikk), etf(:,ikk), etf_ks(:,ikk), chw_ks, cfac, dims ) + CALL vmewan2bloch & + ( nbndsub, nrr_k, irvec_k, cufkq, vmef(:,:,:, ikq), etf(:,ikq), etf_ks(:,ikq), chw_ks, cfacq, dims ) ELSE - ! - ! ------------------------------------------------------ - ! dipole: Wannier -> Bloch - ! ------------------------------------------------------ - ! - CALL dmewan2bloch & - ( nbndsub, nrr_k, cufkk, dmef(:,:,:, ikk), etf(:,ikk), etf_ks(:,ikk), cfac, dims) - CALL dmewan2bloch & - ( nbndsub, nrr_k, cufkq, dmef(:,:,:, ikq), etf(:,ikq), etf_ks(:,ikq), cfacq, dims) - ! + CALL vmewan2bloch & + ( nbndsub, nrr_k, irvec_k, cufkk, vmef(:,:,:, ikk), etf(:,ikk), etf_ks(:,ikk), chw, cfac, dims ) + CALL vmewan2bloch & + ( nbndsub, nrr_k, irvec_k, cufkq, vmef(:,:,:, ikq), etf(:,ikq), etf_ks(:,ikq), chw, cfacq, dims ) ENDIF + ELSE ! - IF (.NOT. scatread) THEN - ! interpolate only when (k,k+q) both have at least one band - ! within a Fermi shell of size fsthick - ! - !IF (ik==2 ) print*,iq, etf(:, ikk), etf(:, ikq), ef - IF ( (( minval ( abs(etf(:, ikk) - ef) ) < fsthick ) .and. & - ( minval ( abs(etf(:, ikq) - ef) ) < fsthick )) ) THEN - ! - ! fermicount = fermicount + 1 - ! - ! -------------------------------------------------------------- - ! epmat : Wannier el and Bloch ph -> Bloch el and Bloch ph - ! -------------------------------------------------------------- - ! - ! - ! SP: Note: In case of polar materials, computing the long-range and short-range term - ! separately might help speed up the convergence. Indeed the long-range term should be - ! much faster to compute. Note however that the short-range term still contains a linear - ! long-range part and therefore could still be a bit more difficult to converge than - ! non-polar materials. - ! - IF (longrange) THEN - ! - epmatf(:,:,:) = czero - ! - ELSE - ! - epmatf(:,:,:) = czero - CALL ephwan2bloch & - ( nbndsub, nrr_k, epmatwef, cufkk, cufkq, epmatf, nmodes, cfac, dims ) - !print*,'eptmatf ',sum(epmatf) - ! - ENDIF - ! - IF (lpolar) THEN - ! - CALL compute_umn_f( nbndsub, cufkk, cufkq, bmatf ) - ! - IF ( (abs(xxq(1)) > eps) .or. (abs(xxq(2)) > eps) .or. (abs(xxq(3)) > eps) ) THEN - ! - CALL cryst_to_cart (1, xxq, bg, 1) - CALL rgd_blk_epw_fine(nq1, nq2, nq3, xxq, uf, epmatf, & - nmodes, epsi, zstar, bmatf, one) - CALL cryst_to_cart (1, xxq, at, -1) - ! - ENDIF - ! - ENDIF - ! - ! Store epmatf in memory - ! - DO jbnd = ibndmin, ibndmax - DO ibnd = ibndmin, ibndmax - ! - IF (lscreen) THEN - epf17(ibnd-ibndmin+1,jbnd-ibndmin+1,:,ik) = epmatf(ibnd,jbnd,:) / eps_rpa(:) - ELSE - epf17(ibnd-ibndmin+1,jbnd-ibndmin+1,:,ik) = epmatf(ibnd,jbnd,:) - ENDIF - ! - ENDDO - ENDDO - ! - !if (ik==2) then - ! do imode = 1, nmodes - ! write(*,*) 'iq imode epmatf ',iq, imode,& - ! SUM((REAL(REAL(epmatf(:,:,imode))))**2)+SUM((REAL(AIMAG(epmatf(:,:,imode))))**2) - ! enddo - !endif - !IF (ik==8 .and. iq== 123 ) THEN - ! print*,'epmatf(ibnd,jbnd) ',epmatf(2,:,6) - !ENDIF - ! - ENDIF - ENDIF ! scatread + ! ------------------------------------------------------ + ! dipole: Wannier -> Bloch + ! ------------------------------------------------------ ! - ENDDO ! end loop over k points - ! - IF (prtgkk ) CALL print_gkk( iq ) - IF (phonselfen ) CALL selfen_phon_q( iq ) - IF (elecselfen ) CALL selfen_elec_q( iq, first_cycle ) - IF (plselfen .and. .not.vme ) CALL selfen_pl_q( iq ) - IF (nest_fn ) CALL nesting_fn_q( iq ) - IF (specfun_el ) CALL spectral_func_q( iq ) - IF (specfun_ph ) CALL spectral_func_ph( iq ) - IF (specfun_pl .and. .not.vme ) CALL spectral_func_pl_q( iq ) - IF (ephwrite) THEN - IF ( iq .eq. 1 ) THEN - CALL kmesh_fine - CALL kqmap_fine + CALL dmewan2bloch & + ( nbndsub, nrr_k, cufkk, dmef(:,:,:, ikk), etf(:,ikk), etf_ks(:,ikk), cfac, dims) + CALL dmewan2bloch & + ( nbndsub, nrr_k, cufkq, dmef(:,:,:, ikq), etf(:,ikq), etf_ks(:,ikq), cfacq, dims) + ! + ENDIF + ! + IF (.NOT. scatread) THEN + ! interpolate only when (k,k+q) both have at least one band + ! within a Fermi shell of size fsthick + ! + IF ( (( minval ( abs(etf(:, ikk) - ef) ) < fsthick ) .and. & + ( minval ( abs(etf(:, ikq) - ef) ) < fsthick )) ) THEN + ! + ! fermicount = fermicount + 1 + ! + ! -------------------------------------------------------------- + ! epmat : Wannier el and Bloch ph -> Bloch el and Bloch ph + ! -------------------------------------------------------------- + ! + ! SP: Note: In case of polar materials, computing the long-range and short-range term + ! separately might help speed up the convergence. Indeed the long-range term should be + ! much faster to compute. Note however that the short-range term still contains a linear + ! long-range part and therefore could still be a bit more difficult to converge than + ! non-polar materials. + ! + IF (longrange) THEN + ! + epmatf(:,:,:) = czero + ! + ELSE + ! + epmatf(:,:,:) = czero + CALL ephwan2bloch & + ( nbndsub, nrr_k, epmatwef, cufkk, cufkq, epmatf, nmodes, cfac, dims ) + ! ENDIF - CALL write_ephmat( iq ) - CALL count_kpoints(iq) - ENDIF - ! - IF (.NOT. scatread) THEN - ! - ! Indirect absorption --------------------------------------------------------- - ! If Indirect absortpion, keep unshifted values: - IF ( lindabs .AND. .NOT. scattering ) etf_ks(:,:) = etf(:,:) - ! - ! Apply a scissor shift to CBM if required by user - ! The shift is apply to k and k+q - IF (ABS(scissor) > eps6) THEN - IF ( noncolin ) THEN - icbm = FLOOR(nelec/1.0d0) +1 - ELSE - icbm = FLOOR(nelec/2.0d0) +1 - ENDIF - ! - DO ik = 1, nkf - ikk = 2 * ik - 1 - ikq = ikk + 1 - DO ibnd = icbm, nbndsub - ! - etf (ibnd, ikk) = etf (ibnd, ikk) + scissor - etf (ibnd, ikq) = etf (ibnd, ikq) + scissor - ENDDO - ENDDO - IF ( iq .eq. 1 ) THEN - WRITE(stdout, '(5x,"Applying a scissor shift of ",f9.5," eV to the conduction states")' ) scissor * ryd2ev - ENDIF - ENDIF - ! - ! Indirect absorption - IF ( lindabs .AND. .NOT. scattering ) CALL indabs(iq) - ! - ! Conductivity --------------------------------------------------------- - IF (scattering) THEN - ! - ! If we want to compute intrinsic mobilities, call fermicarrier to - ! correctly positionned the ef0 level. - ! This is only done once for iq = 0 - IF ( iq == iq_restart ) THEN - ! - DO itemp = 1, nstemp - ! - etemp = transp_temp(itemp) - WRITE(stdout, '(/5x,"Temperature ",f8.3," K")' ) etemp * ryd2ev / kelvin2eV - ! - ! Small gap semiconductor. Computes intrinsic mobility by placing - ! the Fermi level such that carrier density is equal for electron and holes - IF (int_mob .AND. .NOT. carrier) THEN - ! - ef0(itemp) = fermicarrier( etemp ) - WRITE(stdout, '(5x,"Mobility Fermi level ",f10.6," eV")' ) ef0(itemp) * ryd2ev - ! We only compute 1 Fermi level so we do not need the other - efcb(itemp) = 0 - ! - ENDIF - ! - ! Large bandgap semiconductor. Place the gap at the value ncarrier. - ! The user want both VB and CB mobilities. - IF (int_mob .AND. carrier) THEN - ! - ncarrier = - ABS(ncarrier) - ef0(itemp) = fermicarrier( etemp ) - WRITE(stdout, '(5x,"Mobility VB Fermi level ",f10.6," eV")' ) ef0(itemp) * ryd2ev - ! - ncarrier = ABS(ncarrier) - efcb(itemp) = fermicarrier( etemp ) - WRITE(stdout, '(5x,"Mobility CB Fermi level ",f10.6," eV")' ) efcb(itemp) * ryd2ev - ! - ENDIF - ! - ! User decide the carrier concentration and choose to only look at VB or CB - IF (.NOT. int_mob .AND. carrier) THEN - ! SP: Determination of the Fermi level for intrinsic or doped carrier - ! One also need to apply scissor before calling it. - ! - ef0(itemp) = fermicarrier( etemp ) - WRITE(stdout, '(5x,"Mobility Fermi level ",f10.6," eV")' ) ef0(itemp) * ryd2ev - ! We only compute 1 Fermi level so we do not need the other - efcb(itemp) = 0 - ! - ENDIF - ! - IF (.NOT. int_mob .AND. .NOT. carrier ) THEN - IF ( efermi_read ) THEN - ! - ef0(itemp) = fermi_energy - ! - ELSE !SP: This is added for efficiency reason because the efermig routine is slow - ef0(itemp) = efnew - ENDIF - ! We only compute 1 Fermi level so we do not need the other - efcb(itemp) = 0 - ! - ENDIF - ! - ENDDO - ! - ! - ENDIF ! iq=0 - ! - IF ( iterative_bte) THEN - ! First iteration is just SERTA - IF (iter == 1) THEN - ! - CALL scattering_rate_q( iq, ef0, efcb, first_cycle ) - !print*,'SUM(inv_tau_all) after ',SUM(inv_tau_all) - ! - ! Compute the SERTA mobility for the first iteration - IF (iq == nqf) CALL transport_coeffs (ef0,efcb) - IF (iq == nqf) iter = iter + 1 - ! - ELSE - ! - !IF (int_mob .AND. carrier) THEN - ! call errore('ephwann_shuffle','The iterative solution cannot be solved with int_mob AND carrier at the moment',1) - !ELSE - CALL iterativebte(iter, iq, ef0, efcb, error_h, error_el, first_cycle, first_time) - !ENDIF - ! - IF (iq == nqf) iter = iter + 1 - ENDIF - ! - ELSE - ! - CALL scattering_rate_q( iq, ef0, efcb, first_cycle ) - ! Computes the SERTA mobility - IF (iq == nqf) CALL transport_coeffs (ef0,efcb) - ! - ENDIF - ! - ENDIF ! scattering - ! -------------------------------------- - ! - CALL stop_clock ( 'ep-interp' ) - ! - ENDIF ! scatread - ENDDO ! end loop over q points + ! + IF (lpolar) THEN + ! + CALL compute_umn_f( nbndsub, cufkk, cufkq, bmatf ) + ! + IF ( (abs(xxq(1)) > eps) .or. (abs(xxq(2)) > eps) .or. (abs(xxq(3)) > eps) ) THEN + ! + CALL cryst_to_cart (1, xxq, bg, 1) + CALL rgd_blk_epw_fine(nq1, nq2, nq3, xxq, uf, epmatf, & + nmodes, epsi, zstar, bmatf, one) + CALL cryst_to_cart (1, xxq, at, -1) + ! + ENDIF + ! + ENDIF + ! + ! Store epmatf in memory + ! + DO jbnd = ibndmin, ibndmax + DO ibnd = ibndmin, ibndmax + ! + IF (lscreen) THEN + epf17(ibnd-ibndmin+1,jbnd-ibndmin+1,:,ik) = epmatf(ibnd,jbnd,:) / eps_rpa(:) + ELSE + epf17(ibnd-ibndmin+1,jbnd-ibndmin+1,:,ik) = epmatf(ibnd,jbnd,:) + ENDIF + ! + ENDDO + ENDDO + ! + ENDIF + ENDIF ! scatread + ! + ENDDO ! end loop over k points ! - IF (iterative_bte) iq_restart = 1 - ! If we do not do iterative BTE, then exist the while loop. - IF (.NOT. iterative_bte) error_h = 0.0_DP - IF (.NOT. iterative_bte) error_el = 0.0_DP + IF (prtgkk ) CALL print_gkk( iq ) + IF (phonselfen ) CALL selfen_phon_q( iqq, iq, totq ) + IF (elecselfen ) CALL selfen_elec_q( iqq, iq, totq, first_cycle ) + IF (plselfen .and. .not. vme ) CALL selfen_pl_q( iqq, iq, totq ) + IF (nest_fn ) CALL nesting_fn_q( iqq, iq ) + IF (specfun_el ) CALL spectral_func_q( iqq, iq, totq ) + IF (specfun_ph ) CALL spectral_func_ph( iqq, iq, totq ) + IF (specfun_pl .and. .not. vme ) CALL spectral_func_pl_q( iqq, iq, totq ) + IF (ephwrite) THEN + IF ( iqq == 1 ) THEN + CALL kmesh_fine + CALL kqmap_fine + ENDIF + CALL write_ephmat( iqq, iq, totq ) + CALL count_kpoints( iqq ) + ENDIF ! - ENDDO ! End the while loop - IF (iterative_bte) DEALLOCATE (Fi_all) - IF (iterative_bte) DEALLOCATE (F_current) - IF (iterative_bte) DEALLOCATE (F_SERTA) - IF (iterative_bte) DEALLOCATE (inv_tau_all) - IF (iterative_bte) DEALLOCATE (zi_allvb) - IF (iterative_bte) DEALLOCATE (BZtoIBZ) - IF (iterative_bte) DEALLOCATE (s_BZtoIBZ) - IF (mp_mesh_k .AND. iterative_bte) DEALLOCATE (s_BZtoIBZ_full) - IF (mp_mesh_k .AND. iterative_bte) DEALLOCATE (ixkqf_tr) - IF (mp_mesh_k .AND. iterative_bte) DEALLOCATE (map_rebal) - IF (mp_mesh_k .AND. iterative_bte) DEALLOCATE (map_rebal_inv) - IF (int_mob .AND. carrier .AND. iterative_bte) DEALLOCATE (inv_tau_allcb) - IF (int_mob .AND. carrier .AND. iterative_bte) DEALLOCATE (zi_allcb) - IF (int_mob .AND. carrier .AND. iterative_bte) DEALLOCATE (Fi_allcb) - IF (int_mob .AND. carrier .AND. iterative_bte) DEALLOCATE (F_currentcb) - IF (int_mob .AND. carrier .AND. iterative_bte) DEALLOCATE (F_SERTAcb) - ! - ! Close th epmatwp file -#if defined(__MPI) - IF (etf_mem == 1) then - CALL MPI_FILE_CLOSE(iunepmatwp2,ierr) - IF( ierr /= 0 ) CALL errore( 'ephwann_shuffle', 'error in MPI_FILE_CLOSE',1 ) - ENDIF -#endif + IF (.NOT. scatread) THEN + ! + ! Indirect absorption --------------------------------------------------------- + ! If Indirect absortpion, keep unshifted values: + IF ( lindabs .AND. .NOT. scattering ) etf_ks(:,:) = etf(:,:) + ! + ! Apply a scissor shift to CBM if required by user + ! The shift is apply to k and k+q + IF (ABS(scissor) > eps6) THEN + IF ( noncolin ) THEN + icbm = FLOOR(nelec/1.0d0) +1 + ELSE + icbm = FLOOR(nelec/2.0d0) +1 + ENDIF + ! + DO ik = 1, nkf + ikk = 2 * ik - 1 + ikq = ikk + 1 + DO ibnd = icbm, nbndsub + ! + etf (ibnd, ikk) = etf (ibnd, ikk) + scissor + etf (ibnd, ikq) = etf (ibnd, ikq) + scissor + ENDDO + ENDDO + IF ( iqq == 1 ) THEN + WRITE(stdout, '(5x,"Applying a scissor shift of ",f9.5," eV to the conduction states")' ) scissor * ryd2ev + ENDIF + ENDIF + ! + ! Indirect absorption + IF ( lindabs .AND. .NOT. scattering ) CALL indabs(iq) + ! + ! Conductivity --------------------------------------------------------- + IF (scattering) THEN + ! + ! If we want to compute intrinsic mobilities, call fermicarrier to + ! correctly positionned the ef0 level. + ! This is only done once for iq = 0 + IF ( iqq == iq_restart ) THEN + ! + DO itemp = 1, nstemp + ! + etemp = transp_temp(itemp) + WRITE(stdout, '(/5x,"Temperature ",f8.3," K")' ) etemp * ryd2ev / kelvin2eV + ! + ! Small gap semiconductor. Computes intrinsic mobility by placing + ! the Fermi level such that carrier density is equal for electron and holes + IF (int_mob .AND. .NOT. carrier) THEN + ! + ef0(itemp) = fermicarrier( etemp ) + WRITE(stdout, '(5x,"Mobility Fermi level ",f10.6," eV")' ) ef0(itemp) * ryd2ev + ! We only compute 1 Fermi level so we do not need the other + efcb(itemp) = 0 + ! + ENDIF + ! + ! Large bandgap semiconductor. Place the gap at the value ncarrier. + ! The user want both VB and CB mobilities. + IF (int_mob .AND. carrier) THEN + ! + ncarrier = - ABS(ncarrier) + ef0(itemp) = fermicarrier( etemp ) + WRITE(stdout, '(5x,"Mobility VB Fermi level ",f10.6," eV")' ) ef0(itemp) * ryd2ev + ! + ncarrier = ABS(ncarrier) + efcb(itemp) = fermicarrier( etemp ) + WRITE(stdout, '(5x,"Mobility CB Fermi level ",f10.6," eV")' ) efcb(itemp) * ryd2ev + ! + ENDIF + ! + ! User decide the carrier concentration and choose to only look at VB or CB + IF (.NOT. int_mob .AND. carrier) THEN + ! SP: Determination of the Fermi level for intrinsic or doped carrier + ! One also need to apply scissor before calling it. + ! + ef0(itemp) = fermicarrier( etemp ) + WRITE(stdout, '(5x,"Mobility Fermi level ",f10.6," eV")' ) ef0(itemp) * ryd2ev + ! We only compute 1 Fermi level so we do not need the other + efcb(itemp) = 0 + ! + ENDIF + ! + IF (.NOT. int_mob .AND. .NOT. carrier ) THEN + IF ( efermi_read ) THEN + ! + ef0(itemp) = fermi_energy + ! + ELSE !SP: This is added for efficiency reason because the efermig routine is slow + ef0(itemp) = efnew + ENDIF + ! We only compute 1 Fermi level so we do not need the other + efcb(itemp) = 0 + ! + ENDIF + ! + ENDDO + ! + ! + ENDIF ! iqq=0 + ! + IF ( .NOT. iterative_bte ) THEN + CALL scattering_rate_q( iqq, iq, totq, ef0, efcb, first_cycle ) + ! Computes the SERTA mobility + !IF (iq == nqf) CALL transport_coeffs (ef0,efcb) + IF (iqq == totq) CALL transport_coeffs (ef0,efcb) + ENDIF + ! + IF (iterative_bte) THEN + CALL print_ibte( iqq, iq, totq, ef0, efcb, first_cycle, ind_tot, ind_totcb, lrepmatw2,& + lrepmatw4, lrepmatw5, lrepmatw6 ) + ! + ! Finished, now compute SERTA and IBTE mobilities + IF (iqq == totq) THEN + WRITE(stdout, '(5x,a)')' ' + WRITE(stdout, '(5x,"epmatkqread automatically changed to .true. as all scattering have been computed.")') + WRITE(stdout, '(5x,a)')' ' + ! close files + CALL iter_close() + ! + epmatkqread = .true. + GOTO 998 + ENDIF + ENDIF + ! + ENDIF ! scattering + ! -------------------------------------- + ! + CALL stop_clock ( 'ep-interp' ) + ! + ENDIF ! scatread + ENDDO ! end loop over q points + ! + ! close files + CALL iter_close() ! ! Check Memory usage CALL system_mem_usage(valueRSS) @@ -1357,23 +1334,23 @@ OPEN(unit=lambda_phself,file='lambda.phself') WRITE(lambda_phself, '(/2x,a/)') '#Lambda phonon self-energy' WRITE(lambda_phself, *) '#Modes ',(imode, imode=1,nmodes) - DO iq = 1, nqtotf + DO iqq = 1, nqtotf ! !myfmt = "(*(3x,E15.5))" This does not work with PGI myfmt = "(1000(3x,E15.5))" - WRITE(lambda_phself,'(i9,4x)',advance='no') iq - WRITE(lambda_phself, fmt=myfmt) (REAL(lambda_all(imode,iq,1)),imode=1,nmodes) + WRITE(lambda_phself,'(i9,4x)',advance='no') iqq + WRITE(lambda_phself, fmt=myfmt) (REAL(lambda_all(imode,iqq,1)),imode=1,nmodes) ! ENDDO CLOSE(lambda_phself) OPEN(unit=linewidth_phself,file='linewidth.phself') WRITE(linewidth_phself, '(a)') '# Phonon frequency and phonon lifetime in meV ' WRITE(linewidth_phself,'(a)') '# Q-point Mode Phonon freq (meV) Phonon linewidth (meV)' - DO iq = 1, nqtotf + DO iqq = 1, nqtotf ! DO imode=1, nmodes - WRITE(linewidth_phself,'(i9,i6,E20.8,E22.10)') iq,imode,& - ryd2mev*wf(imode,iq),ryd2mev*REAL(gamma_all(imode,iq,1)) + WRITE(linewidth_phself,'(i9,i6,E20.8,E22.10)') iqq,imode,& + ryd2mev*wf(imode,iqq),ryd2mev*REAL(gamma_all(imode,iqq,1)) ENDDO ! ENDDO @@ -1415,15 +1392,14 @@ IF (.not. iterative_bte ) CALL transport_coeffs (ef0,efcb) ENDIF ! if scattering ! - IF ( ALLOCATED(lambda_all) ) DEALLOCATE( lambda_all ) - IF ( ALLOCATED(gamma_all) ) DEALLOCATE( gamma_all ) - IF ( ALLOCATED(sigmai_all) ) DEALLOCATE( sigmai_all ) - IF ( ALLOCATED(sigmai_mode) ) DEALLOCATE( sigmai_mode ) - IF ( ALLOCATED(w2) ) DEALLOCATE( w2 ) - IF ( ALLOCATED(inv_tau_all) ) DEALLOCATE( inv_tau_all ) - IF ( ALLOCATED(inv_tau_allcb) ) DEALLOCATE( inv_tau_allcb ) - IF ( ALLOCATED(zi_allvb) ) DEALLOCATE( zi_allvb ) - IF ( ALLOCATED(zi_allcb) ) DEALLOCATE( zi_allcb ) + IF ( ALLOCATED(lambda_all) ) DEALLOCATE( lambda_all ) + IF ( ALLOCATED(gamma_all) ) DEALLOCATE( gamma_all ) + IF ( ALLOCATED(sigmai_all) ) DEALLOCATE( sigmai_all ) + IF ( ALLOCATED(sigmai_mode) ) DEALLOCATE( sigmai_mode ) + IF ( ALLOCATED(w2) ) DEALLOCATE( w2 ) + IF (mp_mesh_k .AND. iterative_bte) DEALLOCATE (map_rebal) + IF (mp_mesh_k .AND. iterative_bte) DEALLOCATE (map_rebal_inv) + DEALLOCATE(selecq) DEALLOCATE(cfac) DEALLOCATE(cfacq) DEALLOCATE(rdotk) @@ -1438,6 +1414,8 @@ DEALLOCATE(wslen_q) DEALLOCATE(wslen_g) ! +999 continue + ! CALL stop_clock ( 'ephwann' ) ! END SUBROUTINE ephwann_shuffle diff --git a/EPW/src/ephwann_shuffle_mem.f90 b/EPW/src/ephwann_shuffle_mem.f90 index 73f5e2328..3eebb321a 100644 --- a/EPW/src/ephwann_shuffle_mem.f90 +++ b/EPW/src/ephwann_shuffle_mem.f90 @@ -27,53 +27,53 @@ !----------------------------------------------------------------------- ! USE kinds, ONLY : DP - USE pwcom, ONLY : nbnd, nks, nkstot, isk, & - et, xk, ef, nelec + USE pwcom, ONLY : nbnd, nks, nkstot, isk, et, xk, ef, nelec USE cell_base, ONLY : at, bg, omega, alat USE start_k, ONLY : nk1, nk2, nk3 USE ions_base, ONLY : nat, amass, ityp, tau USE phcom, ONLY : nq1, nq2, nq3, nmodes - USE epwcom, ONLY : nbndsub, fsthick, epwread, longrange, & + USE epwcom, ONLY : nbndsub, fsthick, epwread, longrange, & epwwrite, ngaussw, degaussw, lpolar, lifc, lscreen, & - nbndskip, scr_typ, & + nbndskip, scr_typ, & elecselfen, phonselfen, nest_fn, a2f, specfun_ph, & vme, eig_read, ephwrite, nkf1, nkf2, nkf3, & efermi_read, fermi_energy, specfun_el, band_plot, & scattering, nstemp, int_mob, scissor, carrier, & iterative_bte, longrange, scatread, nqf1, prtgkk, & nqf2, nqf3, mp_mesh_k, restart, ncarrier, plselfen, & - specfun_pl, use_ws + specfun_pl, use_ws, epmatkqread, selecqread USE noncollin_module, ONLY : noncolin USE constants_epw, ONLY : ryd2ev, ryd2mev, one, two, eps2, zero, czero, cone, & twopi, ci, kelvin2eV USE io_files, ONLY : prefix, diropn, tmp_dir USE io_global, ONLY : stdout, ionode USE io_epw, ONLY : lambda_phself, linewidth_phself, iunepmatwe, & - iunepmatwp, crystal, iunepmatwp2 - USE elph2, ONLY : cu, cuq, lwin, lwinq, & - chw, chw_ks, cvmew, cdmew, rdw, & - epmatq, wf, etf, etf_k, etf_ks, xqf, xkf, & - wkf, dynq, nqtotf, nkqf, epf17, nkf, nqf, et_ks, & + iunepmatwp, crystal, iunepmatwp2, iunrestart + USE elph2, ONLY : cu, cuq, lwin, lwinq, & + chw, chw_ks, cvmew, cdmew, rdw, & + epmatq, wf, etf, etf_k, etf_ks, xqf, xkf, & + wkf, dynq, nkqf, epf17, nkf, nqf, et_ks, & ibndmin, ibndmax, lambda_all, dmec, dmef, vmef, & sigmai_all, sigmai_mode, gamma_all, epsi, zstar, & - efnew, sigmar_all, zi_all, nkqtotf, eps_rpa, & - nkqtotf, sigmar_all, zi_allvb, inv_tau_all, Fi_all, & - F_current, F_SERTA, inv_tau_allcb, zi_allcb, exband,& - F_currentcb, F_SERTAcb, Fi_allcb + efnew, sigmar_all, zi_all, nkqtotf, eps_rpa, & + nkqtotf, sigmar_all, zi_allvb, inv_tau_all, & + inv_tau_allcb, zi_allcb, exband USE wigner, ONLY : wigner_seitz_wrap USE transportcom, ONLY : transp_temp, mobilityh_save, mobilityel_save, lower_bnd, & - upper_bnd, ixkqf_tr, s_BZtoIBZ_full - USE wan2bloch, ONLY : dmewan2bloch, hamwan2bloch, dynwan2bloch, & + upper_bnd + USE wan2bloch, ONLY : dmewan2bloch, hamwan2bloch, dynwan2bloch, & vmewan2bloch, dynifc2blochf, dynifc2blochc, & ephwan2blochp_mem, ephwan2bloch_mem - USE bloch2wan, ONLY : hambloch2wan, dmebloch2wan, dynbloch2wan, & + USE bloch2wan, ONLY : hambloch2wan, dmebloch2wan, dynbloch2wan, & vmebloch2wan, ephbloch2wane, ephbloch2wanp_mem - USE io_eliashberg, ONLY : write_ephmat, count_kpoints, kmesh_fine, & + USE io_eliashberg, ONLY : write_ephmat, count_kpoints, kmesh_fine, & kqmap_fine - USE transport, ONLY : transport_coeffs, scattering_rate_q - USE transport_iter,ONLY : iterativebte + USE transport, ONLY : transport_coeffs, scattering_rate_q, qwindow + USE transport_iter,ONLY : iter_restart USE printing, ONLY : print_gkk - USE io_scattering, ONLY : F_read, electron_read, tau_read + USE io_scattering, ONLY : electron_read, tau_read, iter_open + USE close_epw, ONLY : iter_close + USE division, ONLY : fkbounds #ifdef __NAG USE f90_unix_io, ONLY : flush #endif @@ -82,7 +82,8 @@ USE mp_global, ONLY : inter_pool_comm, intra_pool_comm, root_pool USE mp_world, ONLY : mpime, world_comm #if defined(__MPI) - USE parallel_include, ONLY: MPI_MODE_RDONLY, MPI_INFO_NULL + USE parallel_include, ONLY : MPI_MODE_RDONLY, MPI_INFO_NULL, MPI_OFFSET_KIND, & + MPI_OFFSET #endif ! implicit none @@ -112,6 +113,8 @@ !! integer variable for I/O control INTEGER :: iq !! Counter on coarse q-point grid + INTEGER :: iqq + !! Counter on coarse q-point grid INTEGER :: iq_restart !! Counter on coarse q-point grid INTEGER :: ik @@ -168,6 +171,14 @@ !! Counter on bands when use_ws == .true. INTEGER :: iw2 !! Counter on bands when use_ws == .true. + INTEGER :: iter + !! Current iteration number + INTEGER :: itemp + !! Temperature index + INTEGER :: icbm + !! Index of the CBM + INTEGER :: totq + !! Total number of q-points within the fsthick window. INTEGER, ALLOCATABLE :: irvec_k(:,:) !! integer components of the ir-th Wigner-Seitz grid point in the basis !! of the lattice vectors for electrons @@ -183,8 +194,28 @@ INTEGER, ALLOCATABLE :: ndegen_g (:,:,:,:) !! Wigner-Seitz weights for the electron-phonon grid that depend on !! atomic positions $R - \tau(na)$ + INTEGER, ALLOCATABLE :: selecq(:) + !! Selected q-points within the fsthick window INTEGER, PARAMETER :: nrwsx=200 !! Maximum number of real-space Wigner-Seitz +#if defined(__MPI) + INTEGER (kind=MPI_OFFSET_KIND) :: ind_tot + INTEGER (kind=MPI_OFFSET_KIND) :: ind_totcb + INTEGER (kind=MPI_OFFSET_KIND) :: lrepmatw2 + INTEGER (kind=MPI_OFFSET_KIND) :: lrepmatw4 + INTEGER (kind=MPI_OFFSET_KIND) :: lrepmatw5 + INTEGER (kind=MPI_OFFSET_KIND) :: lrepmatw6 + !! Offset to tell where to start reading the file + INTEGER (kind=MPI_OFFSET_KIND) :: lsize + !! Offset to tell where to start reading the file +#else + INTEGER(kind=8) :: lrepmatw2 + INTEGER(kind=i4b) :: lrepmatw4 + INTEGER(kind=8) :: lrepmatw5 + INTEGER(kind=i4b) :: lrepmatw6 + !! Offset to tell where to start reading the file + INTEGER(kind=8) :: lsize +#endif ! REAL(kind=DP) :: rdotk_scal !! Real (instead of array) for $r\cdot k$ @@ -202,12 +233,24 @@ !! Maximum vector: at*nq REAL(kind=DP) :: w_centers(3,nbndsub) !! Wannier centers + REAL(KIND=DP) :: etemp + !! Temperature in Ry (this includes division by kb) + REAL(KIND=DP) :: ef0(nstemp) + !! Fermi level for the temperature itemp + REAL(KIND=DP) :: efcb(nstemp) + !! Second Fermi level for the temperature itemp + REAL(KIND=DP) :: dummy(3) + !! Dummy variable + REAL(KIND=DP), EXTERNAL :: fermicarrier + !! Function that returns the Fermi level so that n=p (if int_mob = .true.) REAL(kind=DP), EXTERNAL :: efermig !! External function to calculate the fermi energy REAL(kind=DP), EXTERNAL :: efermig_seq !! Same but in sequential REAL(kind=DP), PARAMETER :: eps = 0.01/ryd2mev !! Tolerence + REAL(kind=DP), ALLOCATABLE :: etf_all(:,:) + !! Eigen-energies on the fine grid collected from all pools in parallel case REAL(kind=DP), ALLOCATABLE :: w2 (:) !! Interpolated phonon frequency REAL(kind=DP), ALLOCATABLE :: irvec_r (:,:) @@ -222,25 +265,11 @@ !! real-space length for phonons, in units of alat REAL(kind=DP), ALLOCATABLE :: wslen_g(:) !! real-space length for electron-phonons, in units of alat + REAL(kind=DP), ALLOCATABLE :: vkk_all(:,:,:) + !! velocity from all the k-point + REAL(kind=DP), ALLOCATABLE :: wkf_all(:) + !! k-point weights for all the k-points ! - COMPLEX(kind=DP) :: tablex (4*nk1+1,nkf1) - !! Look-up table for the exponential (speed optimization) in the case of - !! homogeneous grids. - COMPLEX(kind=DP) :: tabley (4*nk2+1,nkf2) - !! Look-up table for the exponential (speed optimization) in the case of - !! homogeneous grids. - COMPLEX(kind=DP) :: tablez (4*nk3+1,nkf3) - !! Look-up table for the exponential (speed optimization) in the case of - !! homogeneous grids. - COMPLEX(kind=DP) :: tableqx (4*nk1+1,2*nkf1+1) - !! Look-up table for the exponential (speed optimization) in the case of - !! homogeneous grids. - COMPLEX(kind=DP) :: tableqy (4*nk2+1,2*nkf2+1) - !! Look-up table for the exponential (speed optimization) in the case of - !! homogeneous grids. - COMPLEX(kind=DP) :: tableqz (4*nk3+1,2*nkf3+1) - !! Look-up table for the exponential (speed optimization) in the case of - !! homogeneous grids. COMPLEX(kind=DP), ALLOCATABLE :: epmatwe_mem (:,:,:,:) !! e-p matrix in wannier basis - electrons (written on disk) COMPLEX(kind=DP), ALLOCATABLE :: epmatwef (:,:,:) @@ -263,33 +292,6 @@ !! Temporary el-ph matrices. COMPLEX(kind=DP), ALLOCATABLE :: epmatlrT(:,:,:,:) !! Long-range temp. save - - ! Conductivity ------------ - INTEGER, PARAMETER :: maxiter = 300 - !! Maximum number of iteration in the case of iterative BTE - INTEGER :: iter - !! Current iteration number - INTEGER :: itemp - !! Temperature index - INTEGER :: icbm - !! Index of the CBM - REAL(KIND=DP) :: error_h - !! Error in the hole iterative BTE - REAL(KIND=DP) :: error_el - !! Error in the electron iterative BTE - REAL(KIND=DP) :: etemp - !! Temperature in Ry (this includes division by kb) - REAL(KIND=DP) :: ef0(nstemp) - !! Fermi level for the temperature itemp - REAL(KIND=DP) :: efcb(nstemp) - !! Second Fermi level for the temperature itemp - REAL(kind=DP), ALLOCATABLE :: etf_all(:,:) - !! Eigen-energies on the fine grid collected from all pools in parallel case - REAL(KIND=DP), EXTERNAL :: fermicarrier - !! Function that returns the Fermi level so that n=p (if int_mob = .true.) - REAL(KIND=DP) :: dummy(3) - !! Dummy variable - ! ----------------- ! IF (nbndsub.ne.nbnd) & WRITE(stdout, '(/,5x,a,i4)' ) 'Band disentanglement is used: nbndsub = ', nbndsub @@ -759,557 +761,537 @@ ! ! Fine mesh set of g-matrices. It is large for memory storage ALLOCATE ( epf17 (ibndmax-ibndmin+1, ibndmax-ibndmin+1, nmodes, nkf) ) - ALLOCATE ( etf_all ( nbndsub, nkqtotf ) ) + ALLOCATE ( etf_all (ibndmax-ibndmin+1, nkqtotf/2 ) ) ALLOCATE ( inv_tau_all (nstemp, ibndmax-ibndmin+1, nkqtotf/2) ) - inv_tau_all(:,:,:) = zero ALLOCATE ( zi_allvb (nstemp, ibndmax-ibndmin+1, nkqtotf/2) ) - zi_allvb(:,:,:) = zero ALLOCATE ( epmatlrT (nbndsub, nbndsub, nmodes, nkf) ) ALLOCATE ( eptmp (ibndmax-ibndmin+1, ibndmax-ibndmin+1, nmodes, nkf) ) + epf17(:,:,:,:) = czero + etf_all(:,:) = zero + inv_tau_all(:,:,:) = zero + zi_allvb(:,:,:) = zero ! IF (int_mob .AND. carrier) THEN ALLOCATE ( inv_tau_allcb (nstemp, ibndmax-ibndmin+1, nkqtotf/2) ) - inv_tau_allcb(:,:,:) = zero ALLOCATE ( zi_allcb (nstemp, ibndmax-ibndmin+1, nkqtotf/2) ) + inv_tau_allcb(:,:,:) = zero zi_allcb(:,:,:) = zero ENDIF ! - IF (iterative_bte) THEN - ALLOCATE(Fi_all(3,ibndmax-ibndmin+1,nkqtotf/2,nstemp)) - ! Current iterative F(i+1) function - ALLOCATE(F_current(3,ibndmax-ibndmin+1,nkqtotf/2,nstemp)) - ALLOCATE(F_SERTA(3,ibndmax-ibndmin+1,nkqtotf/2,nstemp)) - Fi_all(:,:,:,:) = zero - F_current(:,:,:,:) = zero - F_SERTA(:,:,:,:) = zero - ALLOCATE(mobilityh_save(nstemp)) - ALLOCATE(mobilityel_save(nstemp)) - mobilityh_save(:) = zero - mobilityel_save(:) = zero - IF (int_mob .AND. carrier) THEN - ALLOCATE(Fi_allcb(3,ibndmax-ibndmin+1,nkqtotf/2,nstemp)) - ALLOCATE(F_currentcb(3,ibndmax-ibndmin+1,nkqtotf/2,nstemp)) - ALLOCATE(F_SERTAcb(3,ibndmax-ibndmin+1,nkqtotf/2,nstemp)) - Fi_allcb(:,:,:,:) = zero - F_currentcb(:,:,:,:) = zero - F_SERTAcb(:,:,:,:) = zero - ENDIF - ENDIF - ! - ! Start iteration index - iter = 1 - !iter = 0 - ! Eerror for iterative BTE - IF (int_mob .OR. (ncarrier > 1E5)) THEN - error_el = 10_DP - ELSE - error_el = 0_DP - ENDIF - IF (int_mob .OR. (ncarrier < 1E5)) THEN - error_h = 10_DP - ELSE - error_h = 0_DP - ENDIF ! - ! Restart calculation + ! ------------------------------------------------ + ! The IBTE implement works in two steps + ! 1) compute the dominant scattering rates and store them to file + ! 2) read them from file and solve the IBTE where all important element are in memory + ! ------------------------------------------------ + ! + ! Initialization and restart when doing IBTE + IF (iterative_bte) THEN +998 continue ! Continue after all scattering rates have been computed in print_ibte + IF (epmatkqread) THEN + ! + ALLOCATE( vkk_all( 3, ibndmax-ibndmin+1, nkqtotf/2 ) ) + ALLOCATE( wkf_all( nkqtotf/2 ) ) + ! + CALL iter_restart(etf_all, wkf_all, vkk_all, ind_tot, ind_totcb, ef0, efcb) + ! + DEALLOCATE(vkk_all) + DEALLOCATE(wkf_all) + DEALLOCATE(etf_all) + GOTO 999 + ! + ELSE ! epmatkqread + ! + ! Open the required files + CALL iter_open(ind_tot, ind_totcb, lrepmatw2, lrepmatw4, lrepmatw5, lrepmatw6) + ! + ENDIF + ENDIF + ! + ! ----------------------------------------------------------------------- + ! Determines which q-points falls within the fsthick windows + ! Store the result in the selecq.fmt file + ! If the file exists, automatically restart from the file + ! ----------------------------------------------------------------------- + totq = 0 + ! Check if the file has been pre-computed + IF (mpime == ionode_id) THEN + INQUIRE(FILE='selecq.fmt',EXIST=exst) + ENDIF + CALL mp_bcast(exst, ionode_id, world_comm) + ! + IF (exst) THEN + IF (selecqread) THEN + WRITE(stdout,'(5x,a)')' ' + WRITE(stdout,'(5x,a)')'Reading selecq.fmt file. ' + CALL qwindow(exst, nrr_k, dims, totq, selecq, irvec_r, ndegen_k, cufkk, cufkq) + ELSE + WRITE(stdout,'(5x,a)')' ' + WRITE(stdout,'(5x,a)')'A selecq.fmt file was found but re-created because selecqread == .false. ' + CALL qwindow(.FALSE., nrr_k, dims, totq, selecq, irvec_r, ndegen_k, cufkk, cufkq) + ENDIF + ELSE ! exst + IF (selecqread) THEN + CALL errore( 'ephwann_shuffle', 'Variable selecqread == .true. but file selecq.fmt not found.',1 ) + ELSE + CALL qwindow(exst, nrr_k, dims, totq, selecq, irvec_r, ndegen_k, cufkk, cufkq) + ENDIF + ENDIF + ! + ! + WRITE(stdout,'(5x,a,i8,a)')'We only need to compute ',totq, ' q-points' + WRITE(stdout,'(5x,a)')' ' + ! + ! ----------------------------------------------------------------------- + ! Possible restart during step 1) + ! ----------------------------------------------------------------------- iq_restart = 1 first_cycle = .FALSE. first_time = .TRUE. + ! + ! Restart in SERTA case or self-energy case IF (restart) THEN - ! IF ( elecselfen ) THEN - IF ( .not. ALLOCATED (sigmar_all) ) ALLOCATE( sigmar_all(ibndmax-ibndmin+1, nkqtotf/2) ) - IF ( .not. ALLOCATED (sigmai_all) ) ALLOCATE( sigmai_all(ibndmax-ibndmin+1, nkqtotf/2) ) - IF ( .not. ALLOCATED (zi_all) ) ALLOCATE( zi_all(ibndmax-ibndmin+1, nkqtotf/2) ) + ALLOCATE( sigmar_all(ibndmax-ibndmin+1, nkqtotf/2) ) + ALLOCATE( sigmai_all(ibndmax-ibndmin+1, nkqtotf/2) ) + ALLOCATE( zi_all(ibndmax-ibndmin+1, nkqtotf/2) ) sigmar_all(:,:) = zero sigmai_all(:,:) = zero - zi_all(:,:) = zero - ! - CALL electron_read(iq_restart, nqf, nkqtotf/2, sigmar_all, sigmai_all, zi_all) - ! + zi_all(:,:) = zero + CALL electron_read(iq_restart, totq, nkqtotf/2, sigmar_all, sigmai_all, zi_all) ENDIF IF ( scattering ) THEN - ! IF (int_mob .AND. carrier) THEN - ! ! Here inv_tau_all and inv_tau_allcb gets updated - CALL tau_read(iq_restart, nqf, nkqtotf/2, .TRUE.) - ! + CALL tau_read(iq_restart, totq, nkqtotf/2, .TRUE.) ELSE ! Here inv_tau_all gets updated - CALL tau_read(iq_restart, nqf, nkqtotf/2, .FALSE.) - ! + CALL tau_read(iq_restart, totq, nkqtotf/2, .FALSE.) ENDIF - ! ENDIF - IF ( iterative_bte ) THEN - ! - IF (int_mob .AND. carrier) THEN - CALL F_read(iter, iq_restart, nqf, nkqtotf/2, error_h, error_el, .TRUE.) - ELSE - CALL F_read(iter, iq_restart, nqf, nkqtotf/2, error_h, error_el, .FALSE.) - ENDIF - ! - IF (int_mob .OR. (ncarrier < 1E5)) THEN - IF ( error_h < eps2 ) WRITE(stdout,'(5x,a)') repeat('=',67) - IF ( error_h < eps2 ) & - WRITE( stdout,'(5x,"IBTE is converged with value for hole mobility of",1E18.6," "/)') MAXVAL(mobilityh_save(:)) - IF ( error_h < eps2 ) WRITE(stdout,'(5x,a)') repeat('=',67) - ENDIF - IF (int_mob .OR. (ncarrier > 1E5)) THEN - IF ( error_el < eps2 ) WRITE(stdout,'(5x,a)') repeat('=',67) - IF ( error_el < eps2 ) & - WRITE( stdout,'(5x,"IBTE is converged with value for electron mobility of",1E18.6," "/)') MAXVAL(mobilityel_save(:)) - IF ( error_el < eps2 ) WRITE(stdout,'(5x,a)') repeat('=',67) - ENDIF - ! - ENDIF ! ! If you restart from reading a file. This prevent ! the case were you restart but the file does not exist IF (iq_restart > 1) first_cycle = .TRUE. ! - ENDIF + ENDIF ! restart ! ! Scatread assumes that you alread have done the full q-integration ! We just do one loop to get interpolated eigenenergies. - IF(scatread) iq_restart = nqf -1 - ! - DO WHILE ( (error_h > eps2) .OR. (error_el > eps2) ) - ! - IF ( iterative_bte ) THEN - IF (iter==1 .OR. first_cycle) THEN - WRITE(stdout,'(5x,a)') ' ' - WRITE(stdout,'(5x,a)') repeat('=',67) - WRITE(stdout,'(5x,"Start solving iterative Boltzmann Transport Equation")') - WRITE(stdout,'(5x,a/)') repeat('=',67) - ENDIF - WRITE(stdout,'(/5x,"Iteration number:", i10," "/)') iter - ! - !IF (nstemp > 1) CALL errore('ephwann_shuffle', & - ! 'Iterative BTE can only be done at 1 temperature, nstemp = 1.',1) - ! - IF (iter > maxiter) CALL errore('ephwann_shuffle', & - 'The iteration reached the maximum but did not converge. ',1) - ! - ! Reading iter X if the file exist from a restart - !CALL F_read(Fi_all, ibndmax-ibndmin+1, nkqtotf/2, iter) - ! + IF(scatread) iq_restart = totq -1 + ! + ! Restart in IBTE case + IF (iterative_bte) THEN + IF (mpime == ionode_id) THEN + INQUIRE(FILE='restart_ibte.fmt',EXIST=exst) ENDIF + CALL mp_bcast(exst, ionode_id, world_comm) ! - !iter = iter +1 + IF (exst) THEN + IF (mpime.eq.ionode_id) THEN + OPEN(unit=iunrestart,file='restart_ibte.fmt',status='old',iostat=ios) + READ (iunrestart,*) iq_restart + READ (iunrestart,*) ind_tot + READ (iunrestart,*) ind_totcb + READ (iunrestart,*) lrepmatw2 + READ (iunrestart,*) lrepmatw4 + READ (iunrestart,*) lrepmatw5 + READ (iunrestart,*) lrepmatw6 + CLOSE(iunrestart) + ENDIF + CALL mp_bcast(iq_restart, ionode_id, world_comm ) + CALL MPI_BCAST( ind_tot, 1, MPI_OFFSET, ionode_id, world_comm, ierr) + CALL MPI_BCAST( ind_totcb, 1, MPI_OFFSET, ionode_id, world_comm, ierr) + CALL MPI_BCAST( lrepmatw2, 1, MPI_OFFSET, ionode_id, world_comm, ierr) + CALL MPI_BCAST( lrepmatw4, 1, MPI_OFFSET, ionode_id, world_comm, ierr) + CALL MPI_BCAST( lrepmatw5, 1, MPI_OFFSET, ionode_id, world_comm, ierr) + CALL MPI_BCAST( lrepmatw6, 1, MPI_OFFSET, ionode_id, world_comm, ierr) + IF( ierr /= 0 ) CALL errore( 'ephwann_shuffle', 'error in MPI_BCAST',1 ) + ! + ! Now, the iq_restart point has been done, so we need to do the next one + iq_restart = iq_restart + 1 + WRITE(stdout,'(5x,a,i8,a)')'We restart from ',iq_restart, ' q-points' + ENDIF ! exst + ENDIF + ! ----------------------------------------------------------------------------- + ! + DO iqq = iq_restart, totq + ! + iq = selecq(iqq) + ! + CALL start_clock ( 'ep-interp' ) ! - DO iq = iq_restart, nqf - ! - CALL start_clock ( 'ep-interp' ) - ! - ! In case of big calculation, show progression of iq (especially usefull when - ! elecselfen = true as nothing happen during the calculation otherwise. - ! - IF ( .not. phonselfen) THEN - IF (MOD(iq,50) == 0) THEN - WRITE(stdout, '(a,i10,a,i10)' ) ' Progression iq (fine) = ',iq,'/',nqf - ENDIF - ENDIF - ! - xxq = xqf (:, iq) - ! - ! ------------------------------------------------------ - ! dynamical matrix : Wannier -> Bloch - ! ------------------------------------------------------ - ! - IF (.not. lifc) THEN - CALL dynwan2bloch & - ( nmodes, nrr_q, irvec_q, ndegen_q, xxq, uf, w2 ) - ELSE - CALL dynifc2blochf ( nmodes, rws, nrws, xxq, uf, w2 ) - ENDIF - ! - ! ...then take into account the mass factors and square-root the frequencies... - ! - DO nu = 1, nmodes - ! - ! wf are the interpolated eigenfrequencies - ! (omega on fine grid) - ! - IF ( w2 (nu) .gt. 0.d0 ) THEN - wf(nu,iq) = sqrt(abs( w2 (nu) )) - ELSE - wf(nu,iq) = -sqrt(abs( w2 (nu) )) - ENDIF - ! - DO mu = 1, nmodes - na = (mu - 1) / 3 + 1 - uf (mu, nu) = uf (mu, nu) / sqrt(amass(ityp(na))) - ENDDO - ENDDO - ! - ! -------------------------------------------------------------- - ! epmat : Wannier el and Wannier ph -> Wannier el and Bloch ph - ! -------------------------------------------------------------- - ! - epf17(:,:,:,:) = czero - eptmp(:,:,:,:) = czero - epmatlrT(:,:,:,:) = czero - cufkk(:,:) = czero - cufkq(:,:) = czero - DO imode = 1, nmodes - epmatwef(:,:,:) = czero - !DBSP - !CALL start_clock ( 'cl2' ) - !write(stdout,*) 'imode, nmodes, xxq, SUM(irvec_g), SUM(ndegen_g), nrr_g, nbndsub, nrr_k, dims ',& - ! imode, nmodes, xxq, SUM(irvec_g), SUM(ndegen_g), nrr_g, nbndsub, nrr_k, dims - IF (.NOT. longrange) THEN - CALL ephwan2blochp_mem & - (imode, nmodes, xxq, irvec_g, ndegen_g, nrr_g, epmatwef, nbndsub, nrr_k, dims, dims2 ) - ENDIF - !write(stdout,*)'epmatwef ',sum(epmatwef) - !CALL stop_clock ( 'cl2' ) - ! - ! - ! number of k points with a band on the Fermi surface - fermicount = 0 - ! - IF (lscreen) THEN - IF (scr_typ == 0) CALL rpa_epsilon (xxq, wf(:,iq), nmodes, epsi, eps_rpa) - IF (scr_typ == 1) CALL tf_epsilon (xxq, nmodes, epsi, eps_rpa) - ENDIF - ! this is a loop over k blocks in the pool - ! (size of the local k-set) - DO ik = 1, nkf - !print*,'ik in ephwann ', ik + ! In case of big calculation, show progression of iq (especially usefull when + ! elecselfen = true as nothing happen during the calculation otherwise. + ! + IF ( .not. phonselfen) THEN + IF (MOD(iq,50) == 0) THEN + WRITE(stdout, '(a,i10,a,i10)' ) ' Progression iq (fine) = ',iq,'/',totq + ENDIF + ENDIF + ! + xxq = xqf (:, iq) + ! + ! ------------------------------------------------------ + ! dynamical matrix : Wannier -> Bloch + ! ------------------------------------------------------ + ! + IF (.not. lifc) THEN + CALL dynwan2bloch & + ( nmodes, nrr_q, irvec_q, ndegen_q, xxq, uf, w2 ) + ELSE + CALL dynifc2blochf ( nmodes, rws, nrws, xxq, uf, w2 ) + ENDIF + ! + ! ...then take into account the mass factors and square-root the frequencies... + ! + DO nu = 1, nmodes + ! + ! wf are the interpolated eigenfrequencies + ! (omega on fine grid) + ! + IF ( w2 (nu) .gt. 0.d0 ) THEN + wf(nu,iq) = sqrt(abs( w2 (nu) )) + ELSE + wf(nu,iq) = -sqrt(abs( w2 (nu) )) + ENDIF + ! + DO mu = 1, nmodes + na = (mu - 1) / 3 + 1 + uf (mu, nu) = uf (mu, nu) / sqrt(amass(ityp(na))) + ENDDO + ENDDO + ! + ! -------------------------------------------------------------- + ! epmat : Wannier el and Wannier ph -> Wannier el and Bloch ph + ! -------------------------------------------------------------- + ! + epf17(:,:,:,:) = czero + eptmp(:,:,:,:) = czero + epmatlrT(:,:,:,:) = czero + cufkk(:,:) = czero + cufkq(:,:) = czero + DO imode = 1, nmodes + epmatwef(:,:,:) = czero + !DBSP + !CALL start_clock ( 'cl2' ) + !write(stdout,*) 'imode, nmodes, xxq, SUM(irvec_g), SUM(ndegen_g), nrr_g, nbndsub, nrr_k, dims ',& + ! imode, nmodes, xxq, SUM(irvec_g), SUM(ndegen_g), nrr_g, nbndsub, nrr_k, dims + IF (.NOT. longrange) THEN + CALL ephwan2blochp_mem & + (imode, nmodes, xxq, irvec_g, ndegen_g, nrr_g, epmatwef, nbndsub, nrr_k, dims, dims2 ) + ENDIF + !write(stdout,*)'epmatwef ',sum(epmatwef) + !CALL stop_clock ( 'cl2' ) + ! + ! + ! number of k points with a band on the Fermi surface + fermicount = 0 + ! + IF (lscreen) THEN + IF (scr_typ == 0) CALL rpa_epsilon (xxq, wf(:,iq), nmodes, epsi, eps_rpa) + IF (scr_typ == 1) CALL tf_epsilon (xxq, nmodes, epsi, eps_rpa) + ENDIF + ! this is a loop over k blocks in the pool + ! (size of the local k-set) + DO ik = 1, nkf + !print*,'ik in ephwann ', ik + ! + ! xkf is assumed to be in crys coord + ! + ikk = 2 * ik - 1 + ikq = ikk + 1 + ! + xkk = xkf(:, ikk) + xkq = xkk + xxq + ! + CALL dgemv('t', 3, nrr_k, twopi, irvec_r, 3, xkk, 1, 0.0_DP, rdotk, 1 ) + CALL dgemv('t', 3, nrr_k, twopi, irvec_r, 3, xkq, 1, 0.0_DP, rdotk2, 1 ) + ! + DO iw=1, dims + DO iw2=1, dims + DO ir = 1, nrr_k + IF (ndegen_k(ir,iw2,iw) > 0) THEN + cfac(ir,iw2,iw) = exp( ci*rdotk(ir) ) / ndegen_k(ir,iw2,iw) + cfacq(ir,iw2,iw) = exp( ci*rdotk2(ir) ) / ndegen_k(ir,iw2,iw) + ENDIF + ENDDO + ENDDO + ENDDO + ! + ! ------------------------------------------------------ + ! hamiltonian : Wannier -> Bloch + ! ------------------------------------------------------ + ! + ! Kohn-Sham first, then get the rotation matricies for following interp. + IF (eig_read) THEN + CALL hamwan2bloch & + ( nbndsub, nrr_k, cufkk, etf_ks(:, ikk), chw_ks, cfac, dims) + CALL hamwan2bloch & + ( nbndsub, nrr_k, cufkq, etf_ks(:, ikq), chw_ks, cfacq, dims) + ENDIF + ! + CALL hamwan2bloch & + ( nbndsub, nrr_k, cufkk, etf(:, ikk), chw, cfac, dims) + CALL hamwan2bloch & + ( nbndsub, nrr_k, cufkq, etf(:, ikq), chw, cfacq, dims) + ! + IF (vme) THEN ! - ! xkf is assumed to be in crys coord - ! - ikk = 2 * ik - 1 - ikq = ikk + 1 - ! - xkk = xkf(:, ikk) - xkq = xkk + xxq - ! - CALL dgemv('t', 3, nrr_k, twopi, irvec_r, 3, xkk, 1, 0.0_DP, rdotk, 1 ) - CALL dgemv('t', 3, nrr_k, twopi, irvec_r, 3, xkq, 1, 0.0_DP, rdotk2, 1 ) - ! - DO iw=1, dims - DO iw2=1, dims - DO ir = 1, nrr_k - IF (ndegen_k(ir,iw2,iw) > 0) THEN - cfac(ir,iw2,iw) = exp( ci*rdotk(ir) ) / ndegen_k(ir,iw2,iw) - cfacq(ir,iw2,iw) = exp( ci*rdotk2(ir) ) / ndegen_k(ir,iw2,iw) - ENDIF - ENDDO - ENDDO - ENDDO - ! - ! ------------------------------------------------------ - ! hamiltonian : Wannier -> Bloch + ! ------------------------------------------------------ + ! velocity: Wannier -> Bloch ! ------------------------------------------------------ ! - ! Kohn-Sham first, then get the rotation matricies for following interp. IF (eig_read) THEN - CALL hamwan2bloch & - ( nbndsub, nrr_k, cufkk, etf_ks(:, ikk), chw_ks, cfac, dims) - CALL hamwan2bloch & - ( nbndsub, nrr_k, cufkq, etf_ks(:, ikq), chw_ks, cfacq, dims) + CALL vmewan2bloch & + ( nbndsub, nrr_k, irvec_k, cufkk, vmef(:,:,:, ikk), etf(:,ikk), etf_ks(:,ikk), chw_ks, cfac, dims ) + CALL vmewan2bloch & + ( nbndsub, nrr_k, irvec_k, cufkq, vmef(:,:,:, ikq), etf(:,ikq), etf_ks(:,ikq), chw_ks, cfacq, dims ) + ELSE + CALL vmewan2bloch & + ( nbndsub, nrr_k, irvec_k, cufkk, vmef(:,:,:, ikk), etf(:,ikk), etf_ks(:,ikk), chw, cfac, dims ) + CALL vmewan2bloch & + ( nbndsub, nrr_k, irvec_k, cufkq, vmef(:,:,:, ikq), etf(:,ikq), etf_ks(:,ikq), chw, cfacq, dims ) ENDIF + ELSE ! - CALL hamwan2bloch & - ( nbndsub, nrr_k, cufkk, etf(:, ikk), chw, cfac, dims) - CALL hamwan2bloch & - ( nbndsub, nrr_k, cufkq, etf(:, ikq), chw, cfacq, dims) + ! ------------------------------------------------------ + ! dipole: Wannier -> Bloch + ! ------------------------------------------------------ ! - IF (vme) THEN + CALL dmewan2bloch & + ( nbndsub, nrr_k, cufkk, dmef(:,:,:, ikk), etf(:,ikk), etf_ks(:,ikk), cfac, dims ) + CALL dmewan2bloch & + ( nbndsub, nrr_k, cufkq, dmef(:,:,:, ikq), etf(:,ikq), etf_ks(:,ikq), cfacq, dims ) + ! + ENDIF + ! + IF (.NOT. scatread) THEN + ! interpolate only when (k,k+q) both have at least one band + ! within a Fermi shell of size fsthick + ! + !IF (ik==2 .and. imode == 1) print*,iq, etf(:, ikk), etf(:, ikq), ef + IF ( (( minval ( abs(etf(:, ikk) - ef) ) < fsthick ) .and. & + ( minval ( abs(etf(:, ikq) - ef) ) < fsthick )) ) THEN + ! + ! fermicount = fermicount + 1 + ! + ! -------------------------------------------------------------- + ! epmat : Wannier el and Bloch ph -> Bloch el and Bloch ph + ! -------------------------------------------------------------- + ! + ! + ! SP: Note: In case of polar materials, computing the long-range and short-range term + ! separately might help speed up the convergence. Indeed the long-range term should be + ! much faster to compute. Note however that the short-range term still contains a linear + ! long-range part and therefore could still be a bit more difficult to converge than + ! non-polar materials. + ! + IF (longrange) THEN + ! + epmatf(:,:) = czero ! - ! ------------------------------------------------------ - ! velocity: Wannier -> Bloch - ! ------------------------------------------------------ + ELSE ! - IF (eig_read) THEN - CALL vmewan2bloch & - ( nbndsub, nrr_k, irvec_k, cufkk, vmef(:,:,:, ikk), etf(:,ikk), etf_ks(:,ikk), chw_ks, cfac, dims ) - CALL vmewan2bloch & - ( nbndsub, nrr_k, irvec_k, cufkq, vmef(:,:,:, ikq), etf(:,ikq), etf_ks(:,ikq), chw_ks, cfacq, dims ) - ELSE - CALL vmewan2bloch & - ( nbndsub, nrr_k, irvec_k, cufkk, vmef(:,:,:, ikk), etf(:,ikk), etf_ks(:,ikk), chw, cfac, dims ) - CALL vmewan2bloch & - ( nbndsub, nrr_k, irvec_k, cufkq, vmef(:,:,:, ikq), etf(:,ikq), etf_ks(:,ikq), chw, cfacq, dims ) + epmatf(:,:) = czero + CALL ephwan2bloch_mem & + ( nbndsub, nrr_k, epmatwef, cufkk, cufkq, epmatf, cfac, dims ) + ! + ENDIF + ! + IF (lpolar) THEN + ! + CALL compute_umn_f( nbndsub, cufkk, cufkq, bmatf ) + ! + IF ( (abs(xxq(1)) > eps) .or. (abs(xxq(2)) > eps) .or. (abs(xxq(3)) > eps) ) THEN + ! + CALL cryst_to_cart (1, xxq, bg, 1) + CALL rgd_blk_epw_fine_mem(imode, nq1, nq2, nq3, xxq, uf, epmatlrT(:,:,imode,ik), & + nmodes, epsi, zstar, bmatf, one) + CALL cryst_to_cart (1, xxq, at, -1) + ! ENDIF - ELSE ! - ! ------------------------------------------------------ - ! dipole: Wannier -> Bloch - ! ------------------------------------------------------ - ! - CALL dmewan2bloch & - ( nbndsub, nrr_k, cufkk, dmef(:,:,:, ikk), etf(:,ikk), etf_ks(:,ikk), cfac, dims ) - CALL dmewan2bloch & - ( nbndsub, nrr_k, cufkq, dmef(:,:,:, ikq), etf(:,ikq), etf_ks(:,ikq), cfacq, dims ) - ! - ENDIF - ! - IF (.NOT. scatread) THEN - ! interpolate only when (k,k+q) both have at least one band - ! within a Fermi shell of size fsthick - ! - !IF (ik==2 .and. imode == 1) print*,iq, etf(:, ikk), etf(:, ikq), ef - IF ( (( minval ( abs(etf(:, ikk) - ef) ) < fsthick ) .and. & - ( minval ( abs(etf(:, ikq) - ef) ) < fsthick )) ) THEN - ! - ! fermicount = fermicount + 1 - ! - ! -------------------------------------------------------------- - ! epmat : Wannier el and Bloch ph -> Bloch el and Bloch ph - ! -------------------------------------------------------------- - ! - ! - ! SP: Note: In case of polar materials, computing the long-range and short-range term - ! separately might help speed up the convergence. Indeed the long-range term should be - ! much faster to compute. Note however that the short-range term still contains a linear - ! long-range part and therefore could still be a bit more difficult to converge than - ! non-polar materials. - ! - IF (longrange) THEN - ! - epmatf(:,:) = czero - ! - ELSE - ! - epmatf(:,:) = czero - CALL ephwan2bloch_mem & - ( nbndsub, nrr_k, epmatwef, cufkk, cufkq, epmatf, cfac, dims ) - ! - ENDIF - ! - IF (lpolar) THEN - ! - CALL compute_umn_f( nbndsub, cufkk, cufkq, bmatf ) - ! - IF ( (abs(xxq(1)) > eps) .or. (abs(xxq(2)) > eps) .or. (abs(xxq(3)) > eps) ) THEN - ! - CALL cryst_to_cart (1, xxq, bg, 1) - CALL rgd_blk_epw_fine_mem(imode, nq1, nq2, nq3, xxq, uf, epmatlrT(:,:,imode,ik), & - nmodes, epsi, zstar, bmatf, one) - CALL cryst_to_cart (1, xxq, at, -1) - ! - ENDIF - ! - ENDIF - ! - ! Store epmatf in memory - ! - DO jbnd = ibndmin, ibndmax - DO ibnd = ibndmin, ibndmax - ! - IF (lscreen) THEN - eptmp(ibnd-ibndmin+1,jbnd-ibndmin+1,imode,ik) = epmatf(ibnd,jbnd) / eps_rpa(imode) - ELSE - eptmp(ibnd-ibndmin+1,jbnd-ibndmin+1,imode,ik) = epmatf(ibnd,jbnd) - ENDIF - ! - ENDDO - ENDDO - !IF (ik==2 .and. imode==1 .and. iq==9) print*,'epmatf(ibnd,jbnd) ',sum(epmatf(:,:)) - !if (ik==1) then - ! print*,'imode eptmp',imode, SUM((REAL(REAL(eptmp(:,:,imode,ik))))**2)+SUM((REAL(AIMAG(eptmp(:,:,imode,ik))))**2) - ! print*,'epmatwef ',SUM(epmatwef) - !endif - !IF (ik==8 .and. iq== 123 .and. imode == 6) THEN - ! print*,'epmatf(ibnd,jbnd) ',epmatf(2,:) - ! print*,'epmatlrT(:,:,imode,ik) ',epmatlrT(2,:,imode,ik) - !ENDIF - ! - ENDIF - ENDIF ! scatread - - ENDDO ! end loop over k points - ENDDO ! modes - ! - ! Now do the eigenvector rotation: - ! epmatf(j) = sum_i eptmp(i) * uf(i,j) - ! - DO ik=1, nkf - CALL zgemm( 'n', 'n', (ibndmax-ibndmin+1) * (ibndmax-ibndmin+1), nmodes, nmodes, cone, eptmp(:,:,:,ik),& - (ibndmax-ibndmin+1) * (ibndmax-ibndmin+1), uf, nmodes, czero, & - epf17(:,:,:,ik), (ibndmax-ibndmin+1) * (ibndmax-ibndmin+1) ) - ! - ENDDO - ! - ! After the rotation, add the long-range that is already rotated - DO jbnd = ibndmin, ibndmax - DO ibnd = ibndmin, ibndmax - epf17(ibnd-ibndmin+1,jbnd-ibndmin+1,:,:) = epf17(ibnd-ibndmin+1,jbnd-ibndmin+1,:,:) + epmatlrT(ibnd,jbnd,:,:) - ENDDO - ENDDO - ! - ! - ! - IF (prtgkk ) CALL print_gkk( iq ) - IF (phonselfen ) CALL selfen_phon_q( iq ) - IF (elecselfen ) CALL selfen_elec_q( iq, first_cycle ) - IF (plselfen .and. .not.vme ) CALL selfen_pl_q( iq ) - IF (nest_fn ) CALL nesting_fn_q( iq ) - IF (specfun_el ) CALL spectral_func_q( iq ) - IF (specfun_ph ) CALL spectral_func_ph( iq ) - IF (specfun_pl .and. .not.vme ) CALL spectral_func_pl_q( iq ) - IF (ephwrite) THEN - IF ( iq .eq. 1 ) THEN - CALL kmesh_fine - CALL kqmap_fine + ENDIF + ! + ! Store epmatf in memory + ! + DO jbnd = ibndmin, ibndmax + DO ibnd = ibndmin, ibndmax + ! + IF (lscreen) THEN + eptmp(ibnd-ibndmin+1,jbnd-ibndmin+1,imode,ik) = epmatf(ibnd,jbnd) / eps_rpa(imode) + ELSE + eptmp(ibnd-ibndmin+1,jbnd-ibndmin+1,imode,ik) = epmatf(ibnd,jbnd) + ENDIF + ! + ENDDO + ENDDO + ! ENDIF - CALL write_ephmat( iq ) - CALL count_kpoints(iq) - ENDIF - ! - ! Conductivity --------------------------------------------------------- - !IF (scattering) CALL scattering_rate_q( iq ) - IF (.NOT. scatread) THEN - IF (scattering) THEN - ! Apply a scissor shift to CBM if required by user - ! The shift is apply to k and k+q - !IF (scissor > 0.000001) THEN - IF (ABS(scissor) > 0.000001) THEN - IF ( noncolin ) THEN - icbm = FLOOR(nelec/1.0d0) +1 - ELSE - icbm = FLOOR(nelec/2.0d0) +1 - ENDIF - ! - DO ik = 1, nkf - ikk = 2 * ik - 1 - ikq = ikk + 1 - DO ibnd = icbm, nbndsub - etf (ibnd, ikk) = etf (ibnd, ikk) + scissor - etf (ibnd, ikq) = etf (ibnd, ikq) + scissor - ENDDO - ENDDO - IF ( iq .eq. 1 ) THEN - WRITE(stdout, '(5x,"Applying a scissor shift of ",f9.5," eV to the conduction states")' ) scissor * ryd2ev - ENDIF - ENDIF - ! - ! If we want to compute intrinsic mobilities, call fermicarrier to - ! correctly positionned the ef0 level. - ! This is only done once for iq = 0 - IF ( iq == iq_restart ) THEN - ! - DO itemp = 1, nstemp - ! - etemp = transp_temp(itemp) - WRITE(stdout, '(/5x,"Temperature ",f8.3," K")' ) etemp * ryd2ev / kelvin2eV - ! - ! Small gap semiconductor. Computes intrinsic mobility by placing - ! the Fermi level such that carrier density is equal for electron and holes - IF (int_mob .AND. .NOT. carrier) THEN - ! - ef0(itemp) = fermicarrier( etemp ) - WRITE(stdout, '(5x,"Mobility Fermi level ",f10.6," eV")' ) ef0(itemp) * ryd2ev - ! We only compute 1 Fermi level so we do not need the other - efcb(itemp) = 0 - ! - ENDIF - ! - ! Large bandgap semiconductor. Place the gap at the value ncarrier. - ! The user want both VB and CB mobilities. - IF (int_mob .AND. carrier) THEN - ! - ncarrier = - ABS(ncarrier) - ef0(itemp) = fermicarrier( etemp ) - WRITE(stdout, '(5x,"Mobility VB Fermi level ",f10.6," eV")' ) ef0(itemp) * ryd2ev - ! - ncarrier = ABS(ncarrier) - efcb(itemp) = fermicarrier( etemp ) - WRITE(stdout, '(5x,"Mobility CB Fermi level ",f10.6," eV")' ) efcb(itemp) * ryd2ev - ! - ENDIF - ! - ! User decide the carrier concentration and choose to only look at VB or CB - IF (.NOT. int_mob .AND. carrier) THEN - ! SP: Determination of the Fermi level for intrinsic or doped carrier - ! One also need to apply scissor before calling it. - ! - ef0(itemp) = fermicarrier( etemp ) - WRITE(stdout, '(5x,"Mobility Fermi level ",f10.6," eV")' ) ef0(itemp) * ryd2ev - ! We only compute 1 Fermi level so we do not need the other - efcb(itemp) = 0 - ! - ENDIF - ! - IF (.NOT. int_mob .AND. .NOT. carrier ) THEN - IF ( efermi_read ) THEN - ! - ef0(itemp) = fermi_energy - ! - ELSE !SP: This is added for efficiency reason because the efermig routine is slow - ef0(itemp) = efnew - ENDIF - ! We only compute 1 Fermi level so we do not need the other - efcb(itemp) = 0 - ! - ENDIF - ! - ENDDO - ! - ! - ENDIF ! iq=0 - ! - IF ( iterative_bte) THEN - ! First iteration is just SERTA - IF (iter == 1) THEN - ! - CALL scattering_rate_q( iq, ef0, efcb, first_cycle ) - !print*,'SUM(inv_tau_all) after ',SUM(inv_tau_all) - ! - ! Compute the SERTA mobility for the first iteration - IF (iq == nqf) CALL transport_coeffs (ef0,efcb) - IF (iq == nqf) iter = iter + 1 - ! - ELSE - ! - IF (int_mob .AND. carrier) THEN - call errore('ephwann_shuffle','The iterative solution cannot be solved with int_mob AND carrier at the moment',1) - ELSE - CALL iterativebte(iter, iq, ef0, efcb, error_h, error_el, first_cycle, first_time) - ENDIF - ! - IF (iq == nqf) iter = iter + 1 - ENDIF - ! - ELSE - ! - CALL scattering_rate_q( iq, ef0, efcb, first_cycle ) - ! - ENDIF - ! - ENDIF ! scattering - ! -------------------------------------- - ! - CALL stop_clock ( 'ep-interp' ) - ! - ENDIF ! scatread - ENDDO ! end loop over q points + ENDIF ! scatread + + ENDDO ! end loop over k points + ENDDO ! modes ! - IF (iterative_bte) iq_restart = 1 - ! If we do not do iterative BTE, then exist the while loop. - IF (.NOT. iterative_bte) error_h = 0.0_DP - IF (.NOT. iterative_bte) error_el = 0.0_DP + ! Now do the eigenvector rotation: + ! epmatf(j) = sum_i eptmp(i) * uf(i,j) + ! + DO ik=1, nkf + CALL zgemm( 'n', 'n', (ibndmax-ibndmin+1) * (ibndmax-ibndmin+1), nmodes, nmodes, cone, eptmp(:,:,:,ik),& + (ibndmax-ibndmin+1) * (ibndmax-ibndmin+1), uf, nmodes, czero, & + epf17(:,:,:,ik), (ibndmax-ibndmin+1) * (ibndmax-ibndmin+1) ) + ! + ENDDO ! - ENDDO ! End the while loop - IF (iterative_bte) DEALLOCATE (Fi_all) - IF (iterative_bte) DEALLOCATE (F_current) - IF (iterative_bte) DEALLOCATE (F_SERTA) - IF (iterative_bte) DEALLOCATE (inv_tau_all) - IF (iterative_bte) DEALLOCATE (zi_allvb) - IF (iterative_bte) DEALLOCATE (s_BZtoIBZ_full) - IF (iterative_bte) DEALLOCATE (ixkqf_tr) - IF (int_mob .AND. carrier .AND. iterative_bte) DEALLOCATE (inv_tau_allcb) - IF (int_mob .AND. carrier .AND. iterative_bte) DEALLOCATE (zi_allcb) - ! - ! Close th epmatwp file -#if defined(__MPI) - CALL MPI_FILE_CLOSE(iunepmatwp2,ierr) - IF( ierr /= 0 ) CALL errore( 'ephwann_shuffle', 'error in MPI_FILE_CLOSE',1 ) -#endif + ! After the rotation, add the long-range that is already rotated + DO jbnd = ibndmin, ibndmax + DO ibnd = ibndmin, ibndmax + epf17(ibnd-ibndmin+1,jbnd-ibndmin+1,:,:) = epf17(ibnd-ibndmin+1,jbnd-ibndmin+1,:,:) + epmatlrT(ibnd,jbnd,:,:) + ENDDO + ENDDO + ! + ! + ! + IF (prtgkk ) CALL print_gkk( iq ) + IF (phonselfen ) CALL selfen_phon_q( iqq, iq, totq ) + IF (elecselfen ) CALL selfen_elec_q( iqq, iq, totq, first_cycle ) + IF (plselfen .and. .not. vme ) CALL selfen_pl_q( iqq, iq, totq ) + IF (nest_fn ) CALL nesting_fn_q( iqq, iq ) + IF (specfun_el ) CALL spectral_func_q( iqq, iq, totq ) + IF (specfun_ph ) CALL spectral_func_ph( iqq, iq, totq ) + IF (specfun_pl .and. .not. vme ) CALL spectral_func_pl_q( iqq, iq, totq ) + IF (ephwrite) THEN + IF ( iqq == 1 ) THEN + CALL kmesh_fine + CALL kqmap_fine + ENDIF + CALL write_ephmat( iqq, iq, totq ) + CALL count_kpoints( iqq ) + ENDIF + ! + ! Conductivity --------------------------------------------------------- + !IF (scattering) CALL scattering_rate_q( iq ) + IF (.NOT. scatread) THEN + IF (scattering) THEN + ! Apply a scissor shift to CBM if required by user + ! The shift is apply to k and k+q + !IF (scissor > 0.000001) THEN + IF (ABS(scissor) > 0.000001) THEN + IF ( noncolin ) THEN + icbm = FLOOR(nelec/1.0d0) +1 + ELSE + icbm = FLOOR(nelec/2.0d0) +1 + ENDIF + ! + DO ik = 1, nkf + ikk = 2 * ik - 1 + ikq = ikk + 1 + DO ibnd = icbm, nbndsub + etf (ibnd, ikk) = etf (ibnd, ikk) + scissor + etf (ibnd, ikq) = etf (ibnd, ikq) + scissor + ENDDO + ENDDO + IF ( iqq == 1 ) THEN + WRITE(stdout, '(5x,"Applying a scissor shift of ",f9.5," eV to the conduction states")' ) scissor * ryd2ev + ENDIF + ENDIF + ! + ! If we want to compute intrinsic mobilities, call fermicarrier to + ! correctly positionned the ef0 level. + ! This is only done once for iq = 0 + IF ( iqq == iq_restart ) THEN + ! + DO itemp = 1, nstemp + ! + etemp = transp_temp(itemp) + WRITE(stdout, '(/5x,"Temperature ",f8.3," K")' ) etemp * ryd2ev / kelvin2eV + ! + ! Small gap semiconductor. Computes intrinsic mobility by placing + ! the Fermi level such that carrier density is equal for electron and holes + IF (int_mob .AND. .NOT. carrier) THEN + ! + ef0(itemp) = fermicarrier( etemp ) + WRITE(stdout, '(5x,"Mobility Fermi level ",f10.6," eV")' ) ef0(itemp) * ryd2ev + ! We only compute 1 Fermi level so we do not need the other + efcb(itemp) = 0 + ! + ENDIF + ! + ! Large bandgap semiconductor. Place the gap at the value ncarrier. + ! The user want both VB and CB mobilities. + IF (int_mob .AND. carrier) THEN + ! + ncarrier = - ABS(ncarrier) + ef0(itemp) = fermicarrier( etemp ) + WRITE(stdout, '(5x,"Mobility VB Fermi level ",f10.6," eV")' ) ef0(itemp) * ryd2ev + ! + ncarrier = ABS(ncarrier) + efcb(itemp) = fermicarrier( etemp ) + WRITE(stdout, '(5x,"Mobility CB Fermi level ",f10.6," eV")' ) efcb(itemp) * ryd2ev + ! + ENDIF + ! + ! User decide the carrier concentration and choose to only look at VB or CB + IF (.NOT. int_mob .AND. carrier) THEN + ! SP: Determination of the Fermi level for intrinsic or doped carrier + ! One also need to apply scissor before calling it. + ! + ef0(itemp) = fermicarrier( etemp ) + WRITE(stdout, '(5x,"Mobility Fermi level ",f10.6," eV")' ) ef0(itemp) * ryd2ev + ! We only compute 1 Fermi level so we do not need the other + efcb(itemp) = 0 + ! + ENDIF + ! + IF (.NOT. int_mob .AND. .NOT. carrier ) THEN + IF ( efermi_read ) THEN + ! + ef0(itemp) = fermi_energy + ! + ELSE !SP: This is added for efficiency reason because the efermig routine is slow + ef0(itemp) = efnew + ENDIF + ! We only compute 1 Fermi level so we do not need the other + efcb(itemp) = 0 + ! + ENDIF + ! + ENDDO + ! + ! + ENDIF ! iqq=0 + ! + IF ( .NOT. iterative_bte ) THEN + CALL scattering_rate_q( iqq, iq, totq, ef0, efcb, first_cycle ) + ! Computes the SERTA mobility + IF (iqq == totq) CALL transport_coeffs (ef0,efcb) + ENDIF + ! + IF (iterative_bte) THEN + CALL print_ibte( iqq, iq, totq, ef0, efcb, first_cycle, ind_tot, ind_totcb, lrepmatw2,& + lrepmatw4, lrepmatw5, lrepmatw6 ) + ! + ! Finished, now compute SERTA and IBTE mobilities + IF (iqq == totq) THEN + WRITE(stdout, '(5x,a)')' ' + WRITE(stdout, '(5x,"epmatkqread automatically changed to .true. as all scattering have been computed.")') + WRITE(stdout, '(5x,a)')' ' + epmatkqread = .true. + GOTO 998 + ENDIF + ENDIF + ! + ENDIF ! scattering + ! -------------------------------------- + ! + CALL stop_clock ( 'ep-interp' ) + ! + ENDIF ! scatread + ENDDO ! end loop over q points + ! + ! close files + CALL iter_close() ! ! Check Memory usage CALL system_mem_usage(valueRSS) @@ -1332,23 +1314,23 @@ OPEN(unit=lambda_phself,file='lambda.phself') WRITE(lambda_phself, '(/2x,a/)') '#Lambda phonon self-energy' WRITE(lambda_phself, *) '#Modes ',(imode, imode=1,nmodes) - DO iq = 1, nqtotf + DO iqq = 1, totq ! !myfmt = "(*(3x,E15.5))" This does not work with PGI myfmt = "(1000(3x,E15.5))" - WRITE(lambda_phself,'(i9,4x)',advance='no') iq - WRITE(lambda_phself, fmt=myfmt) (REAL(lambda_all(imode,iq,1)),imode=1,nmodes) + WRITE(lambda_phself,'(i9,4x)',advance='no') iqq + WRITE(lambda_phself, fmt=myfmt) (REAL(lambda_all(imode,iqq,1)),imode=1,nmodes) ! ENDDO CLOSE(lambda_phself) OPEN(unit=linewidth_phself,file='linewidth.phself') WRITE(linewidth_phself, '(a)') '# Phonon frequency and phonon lifetime in meV ' WRITE(linewidth_phself,'(a)') '# Q-point Mode Phonon freq (meV) Phonon linewidth (meV)' - DO iq = 1, nqtotf + DO iqq = 1, totq ! DO imode=1, nmodes - WRITE(linewidth_phself,'(i9,i6,E20.8,E22.10)') iq,imode,& - ryd2mev*wf(imode,iq),ryd2mev*REAL(gamma_all(imode,iq,1)) + WRITE(linewidth_phself,'(i9,i6,E20.8,E22.10)') iqq,imode,& + ryd2mev*wf(imode,iqq),ryd2mev*REAL(gamma_all(imode,iqq,1)) ENDDO ! ENDDO @@ -1407,13 +1389,8 @@ DEALLOCATE(wslen_q) DEALLOCATE(wslen_g) ! - IF (.not. iterative_bte) CALL transport_coeffs (ef0,efcb) - ! - IF ( ALLOCATED(inv_tau_all) ) DEALLOCATE( inv_tau_all ) - IF ( ALLOCATED(inv_tau_allcb) ) DEALLOCATE( inv_tau_allcb ) - IF ( ALLOCATED(zi_allvb) ) DEALLOCATE( zi_allvb ) - IF ( ALLOCATED(zi_allcb) ) DEALLOCATE( zi_allcb ) - ! +999 continue + ! CALL stop_clock ( 'ephwann' ) ! END SUBROUTINE ephwann_shuffle_mem diff --git a/EPW/src/epw.f90 b/EPW/src/epw.f90 index 732d4cf8d..9210cf384 100644 --- a/EPW/src/epw.f90 +++ b/EPW/src/epw.f90 @@ -30,6 +30,7 @@ USE epwcom, ONLY : filukk, eliashberg, ep_coupling, epwread, epbread, cumulant USE environment, ONLY : environment_start USE elph2, ONLY : elph + USE close_epw, ONLY : close_final, deallocate_epw ! Flag to perform an electron-phonon calculation. If .true. ! the code will enter in [[elphon_shuffle_wrap]] ! @@ -158,7 +159,7 @@ write(stdout,'(a)') " ! ! ... Close the files ! - CALL close_epw() + CALL close_final() ! ENDIF ! diff --git a/EPW/src/epw_readin.f90 b/EPW/src/epw_readin.f90 index 275142a03..46fae12b6 100644 --- a/EPW/src/epw_readin.f90 +++ b/EPW/src/epw_readin.f90 @@ -59,7 +59,7 @@ scattering_0rta, longrange, shortrange, scatread, & restart_filq, prtgkk, nel, meff, epsiHEG, lphase, & omegamin, omegamax, omegastep, n_r, lindabs, & - mob_maxiter, use_ws + mob_maxiter, use_ws, epmatkqread, selecqread USE elph2, ONLY : elph USE start_k, ONLY : nk1, nk2, nk3 USE constants_epw, ONLY : ryd2mev, ryd2ev, ev2cmm1, kelvin2eV @@ -104,7 +104,7 @@ filukk, filukq, epbread, epbwrite, epwread, epwwrite, etf_mem, kmaps, & eig_read, wepexst, epexst, vme, & degaussw, fsthick, eptemp, nsmear, delta_smear, & - dvscf_dir, ngaussw, & + dvscf_dir, ngaussw, epmatkqread, selecqread, & wannierize, dis_win_max, dis_win_min, dis_froz_min, dis_froz_max, & num_iter, proj, bands_skipped, wdata, iprint, write_wfn, & wmin, wmax, nw, eps_acustic, a2f, nest_fn, plselfen, & @@ -285,6 +285,8 @@ ! lphase : If .true., fix the gauge on the phonon eigenvectors and electronic eigenvectors - DS ! mob_maxiter : Maximum number of iteration for the IBTE. ! use_ws : If .true., use the Wannier-center to create the Wigner-Seitz cell. + ! epmatkqread : If .true., restart an IBTE calculation from scattering written to files. + ! selecqread : If .true., restart from the selecq.fmt file ! ! Added by Manos Kioupakis ! omegamin : Photon energy minimum @@ -482,6 +484,8 @@ lindabs = .false. mob_maxiter= 50 use_ws = .false. + epmatkqread = .false. + selecqread = .false. ! ! reading the namelist inputepw ! diff --git a/EPW/src/epwcom.f90 b/EPW/src/epwcom.f90 index d5c0a8d61..71625d66a 100644 --- a/EPW/src/epwcom.f90 +++ b/EPW/src/epwcom.f90 @@ -248,6 +248,10 @@ !! if .true., perform phonon-assisted absorption calculations LOGICAL :: use_ws !! if .true., use Wannier-centers to compute the Wigner-Seitz cell. + LOGICAL :: epmatkqread + !! if .true., restart and IBTE calculation from the scattering rates written to files. + LOGICAL :: selecqread + !! if .true., restart from the selecq.fmt file ! ! Superconductivity LOGICAL :: ephwrite diff --git a/EPW/src/io_eliashberg.f90 b/EPW/src/io_eliashberg.f90 index 8c8d85c92..0acd8831d 100644 --- a/EPW/src/io_eliashberg.f90 +++ b/EPW/src/io_eliashberg.f90 @@ -766,6 +766,7 @@ USE mp_global, ONLY : inter_pool_comm, npool USE mp_world, ONLY : mpime USE mp, ONLY : mp_bcast, mp_barrier, mp_sum + USE division, ONLY : fkbounds ! IMPLICIT NONE ! @@ -1052,6 +1053,7 @@ USE constants_epw, ONLY : ryd2ev, zero USE mp, ONLY : mp_barrier, mp_bcast, mp_sum USE mp_global, ONLY : inter_pool_comm, npool + USE division, ONLY : fkbounds ! IMPLICIT NONE ! @@ -1200,7 +1202,7 @@ END SUBROUTINE read_ephmat ! !----------------------------------------------------------------------- - SUBROUTINE write_ephmat( iq ) + SUBROUTINE write_ephmat( iqq, iq, totq ) !----------------------------------------------------------------------- !! !! This subroutine writes the elph matrix elements in a format required @@ -1220,17 +1222,22 @@ efermi_read, fermi_energy USE pwcom, ONLY : ef USE elph2, ONLY : etf, ibndmin, ibndmax, nkqf, epf17, wkf, nkf, & - nqtotf, wf, xqf, nkqtotf, efnew + wf, xqf, nkqtotf, efnew USE eliashbergcom, ONLY : equivk, nkfs, ekfs, wkfs, xkfs, dosef, ixkf, ixkqf, nbndfs USE superconductivity, ONLY : mem_size_eliashberg, mem_integer_size_eliashberg USE constants_epw, ONLY : ryd2ev, two USE mp, ONLY : mp_barrier, mp_sum USE mp_global, ONLY : inter_pool_comm, my_pool_id, npool + USE division, ONLY : fkbounds ! IMPLICIT NONE ! + INTEGER, INTENT (in) :: iqq + !! Current q-points from selecq INTEGER, INTENT (in) :: iq !! Current q-points + INTEGER, INTENT (in) :: totq + !! Total number of q-point from selecq ! ! Local variables ! @@ -1273,9 +1280,9 @@ ! write phonon frequencies to file IF ( my_pool_id == 0 ) THEN filfreq = trim(tmp_dir) // trim(prefix) // '.freq' - IF ( iq .eq. 1 ) THEN + IF ( iqq == 1 ) THEN OPEN(iufilfreq, file = filfreq, form = 'unformatted') - WRITE(iufilfreq) nqtotf, nmodes + WRITE(iufilfreq) totq, nmodes WRITE(iufilfreq) xqf(1,iq), xqf(2,iq), xqf(3,iq) DO imode = 1, nmodes WRITE(iufilfreq) wf(imode,iq) @@ -1312,7 +1319,7 @@ nkftot = nkqtotf / 2 CALL fkbounds( nkftot, lower_bnd, upper_bnd ) ! - IF (iq.eq.1) THEN + IF (iqq == 1) THEN ! ! find fermicount - nr of k-points within the Fermi shell per pool ! for mp_mesh_k=true. femicount is the nr of irreducible k-points within the Fermi shell per pool @@ -1360,7 +1367,7 @@ CLOSE(iufilegnv) ENDIF ! - ENDIF ! iq + ENDIF ! iqq ! ! write the e-ph matrix elements in the Bloch representation on the fine mesh ! in .ephmat files (one for each pool) @@ -1371,14 +1378,14 @@ #else filephmat = trim(tmp_dir) // trim(prefix) // '.ephmat' #endif - IF ( iq .eq. 1 ) THEN + IF ( iqq == 1 ) THEN OPEN(iufileph, file = filephmat, form = 'unformatted') ELSE OPEN(iufileph, file = filephmat, position='append', form = 'unformatted') ENDIF ! !IF ( iq .eq. 1 ) WRITE(iufileph,'(2i7)') my_pool_id+1, fermicount - IF ( iq .eq. 1 ) WRITE(iufileph) my_pool_id+1, fermicount + IF ( iqq == 1 ) WRITE(iufileph) my_pool_id+1, fermicount ! ! nkf - nr of k-points in the pool (fine mesh) ! for mp_mesh_k = true nkf is nr of irreducible k-points in the pool @@ -1428,7 +1435,7 @@ ENDDO ! ik's CLOSE(iufileph) ! - IF ( iq .eq. nqtotf ) THEN + IF ( iqq == totq ) THEN IF ( ALLOCATED(ekfs) ) DEALLOCATE(ekfs) IF ( ALLOCATED(wkfs) ) DEALLOCATE(wkfs) IF ( ALLOCATED(xkfs) ) DEALLOCATE(xkfs) @@ -1441,7 +1448,7 @@ CALL mem_size_eliashberg( -imelt ) ! ! remove memory allocated for ixkqf - imelt = nqtotf * nkfs + imelt = totq * nkfs CALL mem_integer_size_eliashberg( -imelt ) ! ! remove memory allocated for equivk, ixkf @@ -1462,7 +1469,7 @@ END SUBROUTINE write_ephmat ! !----------------------------------------------------------------------- - SUBROUTINE count_kpoints( iq ) + SUBROUTINE count_kpoints( iqq ) !----------------------------------------------------------------------- USE kinds, ONLY : DP USE io_global, ONLY : stdout @@ -1476,7 +1483,7 @@ ! IMPLICIT NONE ! - INTEGER, INTENT (in) :: iq + INTEGER, INTENT (in) :: iqq !! Current q-points ! ! Local variables @@ -1499,7 +1506,7 @@ ! REAL(DP), EXTERNAL :: efermig, dos_ef ! - IF (iq.eq.1) THEN + IF (iqq == 1) THEN ! ! Fermi level and corresponding DOS ! @@ -1540,7 +1547,7 @@ ELSE WRITE(stdout,'(5x,a,i9,a,i9)') 'Nr k-points within the Fermi shell = ', nks, ' out of ', nkqtotf / 2 ENDIF - ENDIF ! iq + ENDIF ! iqq ! RETURN ! @@ -1566,6 +1573,7 @@ USE mp_global, ONLY : inter_pool_comm, npool USE mp, ONLY : mp_bcast, mp_barrier, mp_sum USE mp_world, ONLY : mpime + USE division, ONLY : fkbounds ! IMPLICIT NONE ! @@ -1754,6 +1762,7 @@ USE mp_global, ONLY : inter_pool_comm USE mp, ONLY : mp_bcast, mp_barrier, mp_sum USE mp_world, ONLY : mpime + USE division, ONLY : fkbounds ! IMPLICIT NONE ! diff --git a/EPW/src/io_epw.f90 b/EPW/src/io_epw.f90 index aa80c4767..3013c2a34 100644 --- a/EPW/src/io_epw.f90 +++ b/EPW/src/io_epw.f90 @@ -33,6 +33,10 @@ iudecaydyn, iudecayv, iummn, iubvec PUBLIC :: iufilsigma, iufilseebeck, iufilkappael, iufilkappa, iufilscatt_rate,& iufilFi_all, iufilsigma_all, iufiltau_all, iuindabs + PUBLIC :: iunsparseq, iunsparsek, iunsparsei, iunsparsej, iunsparset, iunselecq, & + iunsparseqcb, iunsparsekcb, iunsparseicb, iunsparsejcb, iunsparsetcb, & + iunrestart, iufilibtev_sup, iunepmat, iunepmatcb + ! ! Output of physically relevant quantities (60-100) ! @@ -101,6 +105,22 @@ INTEGER :: epwdata = 124 ! EPW data [epwdata.fmt] INTEGER :: iundmedata = 125 ! Dipole matrix in wannier basis [dmedata.fmt] INTEGER :: iunepmatwp2 = 126 ! Opening the epmatwp file + INTEGER :: iufilibtev_sup = 127 ! Files containing velocities for IBTE + INTEGER :: iunsparseq = 128 ! Q-mapping for IBTE + INTEGER :: iunsparsek = 129 ! K-mapping for IBTE + INTEGER :: iunsparsei = 130 ! i band mapping for IBTE + INTEGER :: iunsparsej = 131 ! j band mapping for IBTE + INTEGER :: iunsparset = 132 ! temperature mapping for IBTE + INTEGER :: iunsparseqcb = 133 ! Q-mapping for IBTE of conduction band + INTEGER :: iunsparsekcb = 134 ! K-mapping for IBTE for conduction band + INTEGER :: iunsparseicb = 135 ! i band mapping for IBTE for conduction band + INTEGER :: iunsparsejcb = 136 ! j band mapping for IBTE for conduction band + INTEGER :: iunsparsetcb = 137 ! temperature mapping for IBTE for conduction band + INTEGER :: iunselecq = 138 ! file containing q-point inside the fsthick windows + INTEGER :: iunrestart = 139 ! restart file during writing of IBTE scattering elements + INTEGER :: iunepmat = 140 ! Opening the epmatkq files + INTEGER :: iunepmatcb = 141 ! Opening the epmatkqcb file + ! ! Output quantites related to Wannier (201-250) ! diff --git a/EPW/src/io_scattering.f90 b/EPW/src/io_scattering.f90 index a74de66f7..6441978af 100644 --- a/EPW/src/io_scattering.f90 +++ b/EPW/src/io_scattering.f90 @@ -15,37 +15,33 @@ IMPLICIT NONE ! CONTAINS - ! + ! !---------------------------------------------------------------------------- - SUBROUTINE F_write(iter, iq, nqtotf, nktotf, error_h, error_el, second) + SUBROUTINE Fin_write(iter, F_in, av_mob_old, elec) !---------------------------------------------------------------------------- - USE kinds, ONLY : DP - USE io_epw, ONLY : iufilFi_all - USE io_files, ONLY : diropn - USE epwcom, ONLY : nstemp - USE mp, ONLY : mp_barrier - USE mp_world, ONLY : mpime - USE io_global, ONLY : ionode_id - USE elph2, ONLY : F_current, ibndmax, ibndmin, F_currentcb - USE transportcom, ONLY : lower_bnd, upper_bnd, mobilityh_save, mobilityel_save + USE kinds, ONLY : DP + USE io_epw, ONLY : iufilFi_all + USE io_files, ONLY : diropn + USE epwcom, ONLY : nstemp + USE mp, ONLY : mp_barrier + USE mp_world, ONLY : mpime + USE io_global, ONLY : ionode_id + USE elph2, ONLY : ibndmax, ibndmin, nkqtotf + USE transportcom, ONLY : lower_bnd, upper_bnd USE constants_epw, ONLY : zero ! IMPLICIT NONE ! INTEGER, INTENT(IN) :: iter !! Iteration number - INTEGER, INTENT(IN) :: iq - !! Current q-point - INTEGER, INTENT(IN) :: nqtotf - !! Total number of q-points - INTEGER, INTENT(IN) :: nktotf - !! Total number of k-points - REAL(kind=DP), INTENT(IN) :: error_h + REAL(kind=DP), INTENT(IN) :: F_in(3, ibndmax-ibndmin+1, nkqtotf/2, nstemp) + !REAL(kind=DP), INTENT(IN) :: F_in(:,:,:,:) + !! In solution for iteration i + REAL(kind=DP), INTENT(IN) :: av_mob_old(nstemp) + !REAL(kind=DP), INTENT(IN) :: av_mob_old(:) !! Error in the hole mobility - REAL(kind=DP), INTENT(IN) :: error_el - !! Error in the electron mobility - LOGICAL, INTENT(IN) :: second - !! IF we have two Fermi level + LOGICAL, INTENT(IN) :: elec + !! IF true we do electron mobility, if false the hole one. ! ! Local variable LOGICAL :: exst @@ -63,89 +59,56 @@ INTEGER :: itemp !! Temperature index ! - REAL(KIND=DP) :: aux ( 3 * nstemp * (ibndmax-ibndmin+1) * nktotf + 7 + 2 * nstemp ) + REAL(KIND=DP) :: aux ( 3 * (ibndmax-ibndmin+1) * (nkqtotf/2) * nstemp + nstemp + 1 ) !! Vector to store the array ! ! - IF (mpime.eq.ionode_id) THEN + exst = .FALSE. + aux(:) = zero + IF (mpime == ionode_id) THEN ! - lfi_all = 3 * nstemp * (ibndmax-ibndmin+1) * nktotf + 7 + 2 * nstemp + lfi_all = 3 * (ibndmax-ibndmin+1) * (nkqtotf/2) * nstemp + nstemp + 1 ! First element is the iteration number aux(1) = iter - ! Current q-point number - aux(2) = iq -1 ! -1 because we will start at the next one. - ! Total number of q-points - aux(3) = nqtotf - ! Value of the previous h mobility (used for error evaluation) - aux(4) = error_h - ! Error in the electron mobility - aux(5) = error_el ! - i = 5 + i = 1 DO itemp=1, nstemp i = i + 1 ! Value of the previous h mobility (used for error evaluation) - aux(i) = mobilityh_save(itemp) + aux(i) = av_mob_old(itemp) ENDDO ! - i = 5 + nstemp + i = 1 + nstemp DO itemp=1, nstemp - i = i + 1 - ! Value of the previous el mobility (used for error evaluation) - aux(i) = mobilityel_save(itemp) - ENDDO - ! - i = 5 + nstemp + nstemp - DO itemp=1, nstemp - DO ik=1, nktotf + DO ik=1, nkqtotf/2 DO ibnd=1, (ibndmax-ibndmin+1) DO idir=1,3 i = i +1 - aux(i) = F_current(idir, ibnd, ik, itemp) + aux(i) = F_in(idir, ibnd, ik, itemp) ENDDO ENDDO ENDDO ENDDO - CALL diropn (iufilFi_all, 'F_restart', lfi_all, exst) - CALL davcio ( aux, lfi_all, iufilFi_all, 1, +1 ) + ! + ! Electron mobility + IF (elec) THEN + CALL diropn (iufilFi_all, 'Fin_restartcb', lfi_all, exst) + CALL davcio ( aux, lfi_all, iufilFi_all, 1, +1 ) + ELSE + CALL diropn (iufilFi_all, 'Fin_restart', lfi_all, exst) + CALL davcio ( aux, lfi_all, iufilFi_all, 1, +1 ) + ENDIF CLOSE(iufilFi_all) ! - IF (second) THEN - ! - i = 5 + nstemp + nstemp - DO itemp=1, nstemp - DO ik=1, nktotf - DO ibnd=1, (ibndmax-ibndmin+1) - DO idir=1,3 - i = i +1 - aux(i) = F_currentcb(idir,ibnd, ik, itemp) - ENDDO - ENDDO - ENDDO - ENDDO - CALL diropn (iufilFi_all, 'F_restart_CB', lfi_all, exst) - CALL davcio ( aux, lfi_all, iufilFi_all, 1, +1 ) - CLOSE(iufilFi_all) - ! - ENDIF ! ENDIF ! - ! Make everythin 0 except the range of k-points we are working on - IF (lower_bnd > 1 ) F_current(:,:,1:lower_bnd-1,:) = zero - IF (upper_bnd < nktotf ) F_current(:,:,upper_bnd+1:nktotf,:) = zero - ! - IF (second) THEN - IF (lower_bnd > 1 ) F_currentcb(:,:,1:lower_bnd-1,:) = zero - IF (upper_bnd < nktotf ) F_currentcb(:,:,upper_bnd+1:nktotf,:) = zero - ENDIF - ! !---------------------------------------------------------------------------- - END SUBROUTINE F_write + END SUBROUTINE Fin_write !---------------------------------------------------------------------------- !---------------------------------------------------------------------------- - SUBROUTINE F_read(iter, iq, nqtotf, nktotf, error_h, error_el, second) + SUBROUTINE Fin_read(iter, F_in, av_mob_old, elec) !---------------------------------------------------------------------------- USE kinds, ONLY : DP USE io_global, ONLY : stdout @@ -157,26 +120,20 @@ USE mp_global, ONLY : inter_pool_comm, intra_pool_comm, root_pool USE mp_world, ONLY : mpime USE io_global, ONLY : ionode_id - USE elph2, ONLY : F_current, ibndmax, ibndmin, Fi_all, F_currentcb, & - Fi_allcb - USE transportcom, ONLY : lower_bnd, upper_bnd, mobilityh_save, mobilityel_save + USE elph2, ONLY : ibndmax, ibndmin, nkqtotf + USE transportcom, ONLY : lower_bnd, upper_bnd ! IMPLICIT NONE ! - INTEGER, INTENT(OUT) :: iter + INTEGER, INTENT(INOUT) :: iter !! Iteration number - INTEGER, INTENT(INOUT) :: iq - !! Current q-point - INTEGER, INTENT(IN) :: nqtotf - !! Total number of q-points - INTEGER, INTENT(IN) :: nktotf - !! Total number of k-points - REAL(kind=DP), INTENT(INOUT) :: error_h + REAL(kind=DP), INTENT(INOUT) :: F_in(3, ibndmax-ibndmin+1, nkqtotf/2, nstemp) + !! In solution for iteration i + REAL(kind=DP), INTENT(INOUT) :: av_mob_old(nstemp) !! Error in the hole mobility - REAL(kind=DP), INTENT(INOUT) :: error_el - !! Error in the electron mobility - LOGICAL, INTENT(IN) :: second - !! IF we have two Fermi level + LOGICAL, INTENT(IN) :: elec + !! IF true we do electron mobility, if false the hole one. + ! ! Local variable LOGICAL :: exst @@ -198,102 +155,87 @@ ! CHARACTER (len=256) :: name1 - REAL(KIND=DP) :: aux ( 3 * nstemp * (ibndmax-ibndmin+1) * nktotf + 7 + 2 * nstemp ) + REAL(KIND=DP) :: aux ( 3 * (ibndmax-ibndmin+1) * (nkqtotf/2) * nstemp + nstemp + 1 ) !! Vector to store the array ! IF (mpime.eq.ionode_id) THEN ! ! First inquire if the file exists + IF (elec) THEN #if defined(__MPI) - name1 = trim(tmp_dir) // trim(prefix) // '.F_restart1' + name1 = trim(tmp_dir) // trim(prefix) // '.Fin_restartcb1' #else - name1 = trim(tmp_dir) // trim(prefix) // '.F_restart' -#endif - INQUIRE(file = name1, exist=exst) - ! - IF (exst) THEN ! read the file - ! - lfi_all = 3 * nstemp * (ibndmax-ibndmin+1) * nktotf + 7 + 2 * nstemp - CALL diropn (iufilFi_all, 'F_restart', lfi_all, exst) - CALL davcio ( aux, lfi_all, iufilFi_all, 1, -1 ) - ! - ! First element is the iteration number - iter = INT( aux(1) ) - ! Current iteration number - iq = INT( aux(2) ) - iq = iq + 1 ! we need to start at the next q - ! Total number of q-points - nqtotf_read = INT( aux(3) ) - ! Error in hole mobility - error_h = aux(4) - ! Error in electron mobility - error_el = aux(5) - ! This is the error of the previous iteration. Therefore when you restart - ! from a converged one, you want to be finished. - ! This small substraction wont affect anything. - error_h = error_h -0.5E-2 - error_el = error_el -0.5E-2 - ! - IF ( nqtotf_read /= nqtotf) CALL errore('io_scattering',& - &'Error: The current total number of q-point is not the same as the read one. ',1) - ! - i = 5 - DO itemp=1, nstemp - i = i + 1 - ! Last value of hole mobility - mobilityh_save(itemp) = aux(i) - ENDDO - ! - i = 5 + nstemp - DO itemp=1, nstemp - i = i + 1 - ! Last value of electron mobility - mobilityel_save(itemp) = aux(i) - ENDDO - ! - i = 5 + nstemp + nstemp - DO itemp=1, nstemp - DO ik=1, nktotf - DO ibnd=1, (ibndmax-ibndmin+1) - DO idir=1,3 - i = i +1 - F_current(idir, ibnd, ik, itemp) = aux(i) - ENDDO - ENDDO - ENDDO - ENDDO - CLOSE(iufilFi_all) - ENDIF - ! - IF (second) THEN - ! - ! First inquire if the file exists -#if defined(__MPI) - name1 = trim(tmp_dir) // trim(prefix) // '.F_restart_CB1' -#else - name1 = trim(tmp_dir) // trim(prefix) // '.F_restart_CB' + name1 = trim(tmp_dir) // trim(prefix) // '.Fin_restartcb' #endif INQUIRE(file = name1, exist=exst) ! IF (exst) THEN ! read the file ! - CALL diropn (iufilFi_all, 'F_restart_CB', lfi_all, exst) + lfi_all = 3 * (ibndmax-ibndmin+1) * (nkqtotf/2) * nstemp + nstemp + 1 + CALL diropn (iufilFi_all, 'Fin_restartcb', lfi_all, exst) CALL davcio ( aux, lfi_all, iufilFi_all, 1, -1 ) ! - i = 5 + nstemp + nstemp + ! First element is the iteration number + iter = INT( aux(1) ) + ! + i = 1 DO itemp=1, nstemp - DO ik=1, nktotf + i = i + 1 + ! Last value of hole mobility + av_mob_old(itemp) = aux(i) + ENDDO + ! + i = 1 + nstemp + DO itemp=1, nstemp + DO ik=1, nkqtotf/2 DO ibnd=1, (ibndmax-ibndmin+1) DO idir=1,3 i = i +1 - F_currentcb(idir,ibnd, ik, itemp) = aux(i) + F_in(idir, ibnd, ik, itemp) = aux(i) ENDDO ENDDO ENDDO ENDDO CLOSE(iufilFi_all) - ENDIF ! exist - ENDIF ! second + ENDIF + ELSE ! hole +#if defined(__MPI) + name1 = trim(tmp_dir) // trim(prefix) // '.Fin_restart1' +#else + name1 = trim(tmp_dir) // trim(prefix) // '.Fin_restart' +#endif + INQUIRE(file = name1, exist=exst) + ! + IF (exst) THEN ! read the file + ! + lfi_all = 3 * (ibndmax-ibndmin+1) * (nkqtotf/2) * nstemp + nstemp + 1 + CALL diropn (iufilFi_all, 'Fin_restart', lfi_all, exst) + CALL davcio ( aux, lfi_all, iufilFi_all, 1, -1 ) + ! + ! First element is the iteration number + iter = INT( aux(1) ) + ! + i = 2 + DO itemp=1, nstemp + i = i + 1 + ! Last value of hole mobility + av_mob_old(itemp) = aux(i) + ENDDO + ! + i = 2 + nstemp + DO itemp=1, nstemp + DO ik=1, nkqtotf/2 + DO ibnd=1, (ibndmax-ibndmin+1) + DO idir=1,3 + i = i +1 + F_in(idir, ibnd, ik, itemp) = aux(i) + ENDDO + ENDDO + ENDDO + ENDDO + CLOSE(iufilFi_all) + ENDIF + ENDIF ENDIF ! mpime ! CALL mp_bcast (exst, ionode_id, inter_pool_comm) @@ -302,50 +244,124 @@ IF (exst) THEN CALL mp_bcast (iter, ionode_id, inter_pool_comm) CALL mp_bcast (iter, root_pool, intra_pool_comm) - CALL mp_bcast (iq, ionode_id, inter_pool_comm) - CALL mp_bcast (iq, root_pool, intra_pool_comm) - CALL mp_bcast (F_current, ionode_id, inter_pool_comm) - CALL mp_bcast (F_current, root_pool, intra_pool_comm) - IF (second) THEN - CALL mp_bcast (F_currentcb, ionode_id, inter_pool_comm) - CALL mp_bcast (F_currentcb, root_pool, intra_pool_comm) - ENDIF - CALL mp_bcast (mobilityh_save, ionode_id, inter_pool_comm) - CALL mp_bcast (mobilityh_save, root_pool, intra_pool_comm) - CALL mp_bcast (mobilityel_save, ionode_id, inter_pool_comm) - CALL mp_bcast (mobilityel_save, root_pool, intra_pool_comm) - CALL mp_bcast (error_h, ionode_id, inter_pool_comm) - CALL mp_bcast (error_h, root_pool, intra_pool_comm) - CALL mp_bcast (error_el, ionode_id, inter_pool_comm) - CALL mp_bcast (error_el, root_pool, intra_pool_comm) + CALL mp_bcast (F_in, ionode_id, inter_pool_comm) + CALL mp_bcast (F_in, root_pool, intra_pool_comm) + CALL mp_bcast (av_mob_old, ionode_id, inter_pool_comm) + CALL mp_bcast (av_mob_old, root_pool, intra_pool_comm) ! - ! The Fi on the commensurate full k-grid is equal to the full - ! F_current from the previous read run. - Fi_all = F_current - CALL mp_bcast (Fi_all, ionode_id, inter_pool_comm) - CALL mp_bcast (Fi_all, root_pool, intra_pool_comm) - ! - ! Make everythin 0 except the range of k-points we are working on - IF (lower_bnd > 1 ) F_current(:,:,1:lower_bnd-1,:) = zero - IF (upper_bnd < nktotf ) F_current(:,:,upper_bnd+1:nktotf,:) = zero - ! - IF (second) THEN - Fi_allcb = F_currentcb - CALL mp_bcast (Fi_allcb, ionode_id, inter_pool_comm) - CALL mp_bcast (Fi_allcb, root_pool, intra_pool_comm) - ! - ! Make everythin 0 except the range of k-points we are working on - IF (lower_bnd > 1 ) F_currentcb(:,:,1:lower_bnd-1,:) = zero - IF (upper_bnd < nktotf ) F_currentcb(:,:,upper_bnd+1:nktotf,:) = zero - ENDIF - ! - WRITE(stdout, '(a,i10,a,i10,a,i10)' ) ' Restart from iter: ',iter,' and iq: ',iq,'/',nqtotf + WRITE(stdout, '(a,i10)' ) ' Restart from iter: ',iter ENDIF ! exists ! !---------------------------------------------------------------------------- - END SUBROUTINE F_read + END SUBROUTINE Fin_read !---------------------------------------------------------------------------- - + ! + !---------------------------------------------------------------------------- + SUBROUTINE iter_open(ind_tot, ind_totcb, lrepmatw2, lrepmatw4, lrepmatw5, lrepmatw6) + !---------------------------------------------------------------------------- + ! + ! This subroutine opens all the files needed to save scattering rates for the IBTE. + ! + USE kinds, ONLY : DP + USE io_files, ONLY : tmp_dir, prefix + USE io_epw, ONLY : iufilibtev_sup, iunepmat, iunsparseq, iunsparsek, & + iunsparsei, iunsparsej, iunsparset, iunsparseqcb, & + iunsparsekcb, iunrestart, iunsparseicb, iunsparsejcb,& + iunsparsetcb, iunepmatcb + USE mp_world, ONLY : world_comm +#if defined(__MPI) + USE parallel_include, ONLY : MPI_MODE_WRONLY, MPI_MODE_CREATE, MPI_INFO_NULL, & + MPI_OFFSET_KIND +#endif + ! + IMPLICIT NONE + ! +#if defined(__MPI) + INTEGER (kind=MPI_OFFSET_KIND), INTENT(INOUT) :: ind_tot + !! Total number of component for valence band + INTEGER (kind=MPI_OFFSET_KIND), INTENT(INOUT) :: ind_totcb + !! Total number of component for the conduction band + INTEGER (kind=MPI_OFFSET_KIND), INTENT(INOUT) :: lrepmatw2 + !! Offset while writing scattering to files + INTEGER (kind=MPI_OFFSET_KIND), INTENT(INOUT) :: lrepmatw4 + !! Offset while writing scattering to files + INTEGER (kind=MPI_OFFSET_KIND), INTENT(INOUT) :: lrepmatw5 + !! Offset while writing scattering to files + INTEGER (kind=MPI_OFFSET_KIND), INTENT(INOUT) :: lrepmatw6 + !! Offset while writing scattering to files +#else + INTEGER(KIND=8), INTENT(INOUT) :: ind_tot + !! Total number of component for valence band + INTEGER(KIND=8), INTENT(INOUT) :: ind_totcb + !! Total number of component for conduction band + INTEGER(KIND=8), INTENT(INOUT) :: lrepmatw2 + !! Offset while writing scattering to files + INTEGER(KIND=8), INTENT(INOUT) :: lrepmatw4 + !! Offset while writing scattering to files + INTEGER(KIND=8), INTENT(INOUT) :: lrepmatw5 + !! Offset while writing scattering to files + INTEGER(KIND=8), INTENT(INOUT) :: lrepmatw6 + !! Offset while writing scattering to files +#endif + ! + ! Local variables + ! + CHARACTER (len=256) :: filint + !! Name of the file to write/read + INTEGER :: ierr + !! Error index + ! +#if defined(__MPI) + filint = trim(tmp_dir)//trim(prefix)//'.epmatkq1' + CALL MPI_FILE_OPEN(world_comm, filint, MPI_MODE_WRONLY + MPI_MODE_CREATE,MPI_INFO_NULL,iunepmat,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_open', 'error in MPI_FILE_OPEN X.epmatkq1',1 ) + ! + CALL MPI_FILE_OPEN(world_comm, 'sparseq', MPI_MODE_WRONLY + MPI_MODE_CREATE,MPI_INFO_NULL,iunsparseq,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_open', 'error in MPI_FILE_OPEN sparseq',1 ) + ! + CALL MPI_FILE_OPEN(world_comm, 'sparsek', MPI_MODE_WRONLY + MPI_MODE_CREATE,MPI_INFO_NULL,iunsparsek,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_open', 'error in MPI_FILE_OPEN sparsek',1 ) + ! + CALL MPI_FILE_OPEN(world_comm, 'sparsei', MPI_MODE_WRONLY + MPI_MODE_CREATE,MPI_INFO_NULL,iunsparsei,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_open', 'error in MPI_FILE_OPEN sparsei',1 ) + ! + CALL MPI_FILE_OPEN(world_comm, 'sparsej', MPI_MODE_WRONLY + MPI_MODE_CREATE,MPI_INFO_NULL,iunsparsej,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_open', 'error in MPI_FILE_OPEN sparsej',1 ) + ! + CALL MPI_FILE_OPEN(world_comm, 'sparset', MPI_MODE_WRONLY + MPI_MODE_CREATE,MPI_INFO_NULL,iunsparset,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_open', 'error in MPI_FILE_OPEN sparset',1 ) + ! + ! ELECTRONS + filint = trim(tmp_dir)//trim(prefix)//'.epmatkqcb1' + CALL MPI_FILE_OPEN(world_comm, filint, MPI_MODE_WRONLY + MPI_MODE_CREATE,MPI_INFO_NULL,iunepmatcb,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_open', 'error in MPI_FILE_OPEN X.epmatkqcb1',1 ) + ! + CALL MPI_FILE_OPEN(world_comm, 'sparseqcb', MPI_MODE_WRONLY + MPI_MODE_CREATE,MPI_INFO_NULL,iunsparseqcb,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_open', 'error in MPI_FILE_OPEN sparseqcb',1 ) + ! + CALL MPI_FILE_OPEN(world_comm, 'sparsekcb', MPI_MODE_WRONLY + MPI_MODE_CREATE,MPI_INFO_NULL,iunsparsekcb,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_open', 'error in MPI_FILE_OPEN sparsek',1 ) + ! + CALL MPI_FILE_OPEN(world_comm, 'sparseicb', MPI_MODE_WRONLY + MPI_MODE_CREATE,MPI_INFO_NULL,iunsparseicb,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_open', 'error in MPI_FILE_OPEN sparsei',1 ) + ! + CALL MPI_FILE_OPEN(world_comm, 'sparsejcb', MPI_MODE_WRONLY + MPI_MODE_CREATE,MPI_INFO_NULL,iunsparsejcb,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_open', 'error in MPI_FILE_OPEN sparsej',1 ) + ! + CALL MPI_FILE_OPEN(world_comm, 'sparsetcb', MPI_MODE_WRONLY + MPI_MODE_CREATE,MPI_INFO_NULL,iunsparsetcb,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_open', 'error in MPI_FILE_OPEN sparset',1 ) +#endif + ind_tot = 0 + ind_totcb = 0 + lrepmatw2 = 0 + lrepmatw4 = 0 + lrepmatw5 = 0 + lrepmatw6 = 0 + ! + !---------------------------------------------------------------------------- + END SUBROUTINE iter_open + !---------------------------------------------------------------------------- + ! !---------------------------------------------------------------------------- SUBROUTINE scattering_write(itemp, etemp, ef0, etf_all) !---------------------------------------------------------------------------- @@ -541,7 +557,7 @@ !---------------------------------------------------------------------------- !---------------------------------------------------------------------------- - SUBROUTINE electron_write(iq,nqtotf,nktotf,sigmar_all,sigmai_all,zi_all) + SUBROUTINE electron_write(iq,totq,nktotf,sigmar_all,sigmai_all,zi_all) !---------------------------------------------------------------------------- ! USE kinds, ONLY : DP @@ -561,7 +577,7 @@ ! INTEGER, INTENT(IN) :: iq !! Current q-point - INTEGER, INTENT(IN) :: nqtotf + INTEGER, INTENT(IN) :: totq !! Total number of q-points INTEGER, INTENT(IN) :: nktotf !! Total number of k-points @@ -590,7 +606,7 @@ ! First element is the current q-point aux(1) = REAL( iq -1, KIND=DP) ! we need to start at the next q ! Second element is the total number of q-points - aux(2) = REAL( nqtotf, KIND=DP) + aux(2) = REAL( totq, KIND=DP) ! i = 2 ! @@ -634,7 +650,7 @@ !---------------------------------------------------------------------------- !---------------------------------------------------------------------------- - SUBROUTINE electron_read(iq,nqtotf,nktotf,sigmar_all,sigmai_all,zi_all) + SUBROUTINE electron_read(iq,totq,nktotf,sigmar_all,sigmai_all,zi_all) !---------------------------------------------------------------------------- ! USE kinds, ONLY : DP @@ -656,7 +672,7 @@ ! INTEGER, INTENT(INOUT) :: iq !! Current q-point - INTEGER, INTENT(IN) :: nqtotf + INTEGER, INTENT(IN) :: totq !! Total number of q-points INTEGER, INTENT(IN) :: nktotf !! Total number of k-points @@ -705,7 +721,7 @@ nqtotf_read = INT( aux(2) ) !print*, 'iq',iq !print*, 'nqtotf_read ',nqtotf_read - IF ( nqtotf_read /= nqtotf) CALL errore('io_scattering',& + IF ( nqtotf_read /= totq) CALL errore('io_scattering',& &'Error: The current total number of q-point is not the same as the read one. ',1) ! i = 2 @@ -756,7 +772,7 @@ zi_all(:,upper_bnd+1:nktotf) = zero ENDIF ! - WRITE(stdout, '(a,i10,a,i10)' ) ' Restart from: ',(iq-1),'/',nqtotf + WRITE(stdout, '(a,i10,a,i10)' ) ' Restart from: ',(iq-1),'/',totq ENDIF ! !---------------------------------------------------------------------------- @@ -764,7 +780,7 @@ !---------------------------------------------------------------------------- !---------------------------------------------------------------------------- - SUBROUTINE tau_write(iq,nqtotf,nktotf,second) + SUBROUTINE tau_write(iqq,totq,nktotf,second) !---------------------------------------------------------------------------- USE kinds, ONLY : DP USE epwcom, ONLY : nstemp @@ -779,9 +795,9 @@ ! IMPLICIT NONE ! - INTEGER, INTENT(IN) :: iq - !! Current q-point - INTEGER, INTENT(IN) :: nqtotf + INTEGER, INTENT(IN) :: iqq + !! q-point from the selected ones within the fstick window. + INTEGER, INTENT(IN) :: totq !! Total number of q-points INTEGER, INTENT(IN) :: nktotf !! Total number of k-points @@ -809,8 +825,8 @@ ! ltau_all = 2 * nstemp * (ibndmax-ibndmin+1) * nktotf +2 ! First element is the iteration number - aux(1) = REAL( iq -1, KIND=DP) ! -1 because we will start at the next one. - aux(2) = REAL( nqtotf, KIND=DP) + aux(1) = REAL( iqq -1, KIND=DP) ! -1 because we will start at the next one. + aux(2) = REAL( totq, KIND=DP) i = 2 ! DO itemp=1, nstemp @@ -836,8 +852,8 @@ ! IF (second) THEN ! First element is the iteration number - aux(1) = iq -1 ! -1 because we will start at the next one. - aux(2) = nqtotf + aux(1) = iqq -1 ! -1 because we will start at the next one. + aux(2) = totq i = 2 ! DO itemp=1, nstemp @@ -884,7 +900,7 @@ END SUBROUTINE tau_write !---------------------------------------------------------------------------- !---------------------------------------------------------------------------- - SUBROUTINE tau_read(iq,nqtotf,nktotf,second) + SUBROUTINE tau_read(iqq,totq,nktotf,second) !---------------------------------------------------------------------------- ! USE kinds, ONLY : DP @@ -904,9 +920,9 @@ ! Local variable LOGICAL :: exst ! - INTEGER, INTENT(INOUT) :: iq - !! Current q-point - INTEGER, INTENT(IN) :: nqtotf + INTEGER, INTENT(INOUT) :: iqq + !! Current q-point from selecq.fmt + INTEGER, INTENT(IN) :: totq !! Total number of q-points INTEGER, INTENT(IN) :: nktotf !! Total number of k-points @@ -948,12 +964,12 @@ CALL davcio ( aux, ltau_all, iufiltau_all, 1, -1 ) ! ! First element is the iteration number - iq = INT( aux(1) ) - iq = iq + 1 ! we need to start at the next q + iqq = INT( aux(1) ) + iqq = iqq + 1 ! we need to start at the next q nqtotf_read = INT( aux(2) ) !print*, 'iq',iq !print*, 'nqtotf_read ',nqtotf_read - IF ( nqtotf_read /= nqtotf) CALL errore('io_scattering',& + IF ( nqtotf_read /= totq) CALL errore('io_scattering',& &'Error: The current total number of q-point is not the same as the read one. ',1) ! i = 2 @@ -993,10 +1009,10 @@ CALL davcio ( aux, ltau_all, iufiltau_all, 1, -1 ) ! ! First element is the iteration number - iq = INT( aux(1) ) - iq = iq + 1 ! we need to start at the next q + iqq = INT( aux(1) ) + iqq = iqq + 1 ! we need to start at the next q nqtotf_read = INT( aux(2) ) - IF ( nqtotf_read /= nqtotf) CALL errore('io_scattering',& + IF ( nqtotf_read /= totq) CALL errore('io_scattering',& &'Error: The current total number of q-point is not the same as the read one. ',1) ! i = 2 @@ -1018,7 +1034,7 @@ ENDDO ENDDO CLOSE(iufiltau_all) - WRITE(stdout, '(a,i10,a,i10)' ) ' Restart from tau_CB: ',iq,'/',nqtotf + WRITE(stdout, '(a,i10,a,i10)' ) ' Restart from tau_CB: ',iqq,'/',totq ENDIF ! ENDIF ! second @@ -1028,7 +1044,7 @@ CALL mp_bcast (exst, meta_ionode_id, world_comm) ! IF (exst) THEN - CALL mp_bcast (iq, meta_ionode_id, world_comm) + CALL mp_bcast (iqq, meta_ionode_id, world_comm) CALL mp_bcast (inv_tau_all, meta_ionode_id, world_comm) CALL mp_bcast (zi_allvb, meta_ionode_id, world_comm) IF (second) CALL mp_bcast (inv_tau_allcb, meta_ionode_id, world_comm) @@ -1048,7 +1064,7 @@ IF (upper_bnd < nktotf ) zi_allcb(:,:,upper_bnd+1:nktotf) = zero ENDIF ! - WRITE(stdout, '(a,i10,a,i10)' ) ' Restart from tau: ',iq,'/',nqtotf + WRITE(stdout, '(a,i10,a,i10)' ) ' Restart from tau: ',iqq,'/',totq ENDIF ! !---------------------------------------------------------------------------- diff --git a/EPW/src/kpointdivision.f90 b/EPW/src/kpointdivision.f90 deleted file mode 100644 index 076b0f689..000000000 --- a/EPW/src/kpointdivision.f90 +++ /dev/null @@ -1,177 +0,0 @@ - ! - ! Copyright (C) 2010-2016 Samuel Ponce', Roxana Margine, Carla Verdi, Feliciano Giustino - ! Copyright (C) 2007-2009 Jesse Noffsinger, Brad Malone, Feliciano Giustino - ! - ! This file is distributed under the terms of the GNU General Public - ! License. See the file `LICENSE' in the root directory of the - ! present distribution, or http://www.gnu.org/copyleft.gpl.txt . - ! - !--------------------------------------------------------------------- - subroutine kpointdivision ( ik0 ) - !--------------------------------------------------------------------- - !! - !! This is just to find the first kpoint block in the pool - !! - !--------------------------------------------------------------------- - ! - USE mp_global, ONLY : my_pool_id,npool - use pwcom, ONLY : nkstot - ! - implicit none - integer :: ik0 - integer :: nkl, nkr, iks - ! -#if defined(__MPI) - ! - ! number of kpoint blocks, kpoints per pool and reminder - ! - nkl = 1 * ( nkstot / npool ) - nkr = ( nkstot - nkl * npool ) / 1 - ! - ! the reminder goes to the first nkr pools - ! (0...nkr-1) - ! - IF ( my_pool_id < nkr ) nkl = nkl + 1 !kunit - ! - ! the index of the first k point in this pool - ! - iks = nkl * my_pool_id + 1 - IF ( my_pool_id >= nkr ) iks = iks + nkr * 1 !kunit - ! - ! the index of the first k point block in this pool - 1 - ! (I will need the index of ik, not ikk) - ! - ik0 = ( iks - 1 ) - ! -#else - ik0 = 0 -#endif - ! - end subroutine kpointdivision - - !----------------------------------------------------------------------- - SUBROUTINE fkbounds( nktot, lower_bnd, upper_bnd ) - !----------------------------------------------------------------------- - !! - !! Subroutine finds the lower and upper bounds a k-grid in parallel - !! - !! @ 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 - !----------------------------------------------------------------------- - ! - USE mp_global, ONLY: my_pool_id, npool - ! - IMPLICIT NONE - ! - INTEGER, INTENT (in) :: nktot - !! nktot k-points splited over pools - INTEGER, INTENT (out) :: lower_bnd - !! Lower kpt bounds for that image pool - INTEGER, INTENT (out) :: upper_bnd - !! Upper kpt for that image pool - ! -#if defined(__MPI) - ! - INTEGER :: nkl, nkr - ! - ! find the bounds of k-dependent arrays in the parallel case - ! number of kpoint blocks, kpoints per pool and reminder - ! - nkl = nktot / npool - nkr = nktot - nkl * npool - ! - ! the reminder goes to the first nkr pools (0...nkr-1) - ! - IF (my_pool_id < nkr ) nkl = nkl + 1 - ! - ! the index of the first k point in this pool - ! - lower_bnd = my_pool_id * nkl + 1 - IF ( my_pool_id >= nkr ) lower_bnd = my_pool_id * nkl + 1 + nkr - ! - ! the index of the last k point in this pool - ! - upper_bnd = lower_bnd + nkl - 1 - ! -#else - ! - ! In serial the definitions are much easier - ! - lower_bnd = 1 - upper_bnd = nktot - ! -#endif - ! - RETURN - ! - END SUBROUTINE fkbounds - ! - !----------------------------------------------------------------------- - ! - !----------------------------------------------------------------------- - SUBROUTINE fkbounds_bnd( nbnd, lower_bnd, upper_bnd ) - !----------------------------------------------------------------------- - !! - !! Subroutine finds the lower and upper bounds in band parallelization - !! - !! @ Note: - !! If you have 20 bands and 2 images, this routine will return - !! lower_bnd= 1 and upper_bnd=10 for the first pool - !! lower_bnd= 11 and upper_bnd=19 for the second pool - !----------------------------------------------------------------------- - ! - USE mp_images, ONLY: nimage, my_image_id - ! number of images, number of processor within an image, index of the proc within an image - ! - IMPLICIT NONE - ! - INTEGER, INTENT (in) :: nbnd - !! Total number of band to be splitted among images - INTEGER, INTENT (out) :: lower_bnd - !! Lower band bounds for that image pool - INTEGER, INTENT (out) :: upper_bnd - !! Upper band bound for that image pool - ! -#if defined(__MPI) - ! - INTEGER :: nkl, nkr - ! - ! find the bounds of k-dependent arrays in the parallel case - ! number of kpoint blocks, kpoints per pool and reminder - ! - nkl = nbnd / nimage - nkr = nbnd - nkl * nimage - ! - ! the reminder goes to the first nkr pools (0...nkr-1) - ! - IF (my_image_id < nkr ) nkl = nkl + 1 - ! - ! the index of the first k point in this pool - ! - lower_bnd = my_image_id * nkl + 1 - IF ( my_image_id >= nkr ) lower_bnd = my_image_id * nkl + 1 + nkr - ! - ! the index of the last k point in this pool - ! - upper_bnd = lower_bnd + nkl - 1 - ! -#else - ! - ! In serial the definitions are much easier - ! - lower_bnd = 1 - upper_bnd = nbnd - ! -#endif - ! - RETURN - ! - END SUBROUTINE fkbounds_bnd - ! - !----------------------------------------------------------------------- - - - - diff --git a/EPW/src/make.depend b/EPW/src/make.depend index 507dd42aa..e56f1572d 100644 --- a/EPW/src/make.depend +++ b/EPW/src/make.depend @@ -1,179 +1,713 @@ +a2f.o : ../../Modules/cell_base.o +a2f.o : ../../Modules/io_files.o +a2f.o : ../../Modules/io_global.o +a2f.o : ../../Modules/kind.o +a2f.o : ../../Modules/mp_world.o +a2f.o : ../../PHonon/PH/phcom.o +a2f.o : ../../UtilXlib/mp.o a2f.o : constants_epw.o a2f.o : elph2.o a2f.o : epwcom.o a2f.o : io_epw.o +allocate_epwq.o : ../../LR_Modules/lrcom.o +allocate_epwq.o : ../../Modules/becmod.o +allocate_epwq.o : ../../Modules/fft_base.o +allocate_epwq.o : ../../Modules/ions_base.o +allocate_epwq.o : ../../Modules/noncol.o +allocate_epwq.o : ../../Modules/recvec.o +allocate_epwq.o : ../../Modules/uspp.o +allocate_epwq.o : ../../PHonon/PH/phcom.o +allocate_epwq.o : ../../PW/src/pwcom.o allocate_epwq.o : elph2.o allocate_epwq.o : epwcom.o allocate_epwq.o : transportcom.o +bcast_epw_input.o : ../../LR_Modules/lrcom.o +bcast_epw_input.o : ../../Modules/control_flags.o +bcast_epw_input.o : ../../Modules/io_files.o +bcast_epw_input.o : ../../Modules/io_global.o +bcast_epw_input.o : ../../Modules/ions_base.o +bcast_epw_input.o : ../../Modules/mp_world.o +bcast_epw_input.o : ../../PHonon/PH/phcom.o +bcast_epw_input.o : ../../UtilXlib/mp.o bcast_epw_input.o : elph2.o bcast_epw_input.o : epwcom.o +bloch2wan.o : ../../Modules/cell_base.o +bloch2wan.o : ../../Modules/io_files.o +bloch2wan.o : ../../Modules/io_global.o +bloch2wan.o : ../../Modules/ions_base.o +bloch2wan.o : ../../Modules/kind.o +bloch2wan.o : ../../Modules/mp_global.o +bloch2wan.o : ../../Modules/mp_world.o +bloch2wan.o : ../../PHonon/PH/phcom.o +bloch2wan.o : ../../UtilXlib/mp.o bloch2wan.o : constants_epw.o bloch2wan.o : elph2.o bloch2wan.o : epwcom.o bloch2wan.o : io_epw.o +broyden.o : ../../Modules/kind.o broyden.o : eliashbergcom.o broyden.o : epwcom.o +close_epw.o : ../../LR_Modules/lrcom.o +close_epw.o : ../../Modules/becmod.o +close_epw.o : ../../Modules/io_files.o +close_epw.o : ../../Modules/kind.o +close_epw.o : ../../Modules/mp_global.o +close_epw.o : ../../Modules/noncol.o +close_epw.o : ../../PHonon/PH/phcom.o +close_epw.o : ../../PW/src/pwcom.o +close_epw.o : ../../UtilXlib/parallel_include.o +close_epw.o : elph2.o close_epw.o : epwcom.o close_epw.o : io_epw.o +close_epw.o : transportcom.o +constants_epw.o : ../../Modules/kind.o +createkmap.o : ../../Modules/cell_base.o +createkmap.o : ../../Modules/constants.o +createkmap.o : ../../Modules/control_flags.o +createkmap.o : ../../Modules/fft_base.o +createkmap.o : ../../Modules/io_files.o +createkmap.o : ../../Modules/io_global.o +createkmap.o : ../../Modules/kind.o +createkmap.o : ../../Modules/mp_global.o +createkmap.o : ../../Modules/mp_world.o +createkmap.o : ../../Modules/recvec.o +createkmap.o : ../../PW/src/pwcom.o +createkmap.o : ../../PW/src/start_k.o +createkmap.o : ../../UtilXlib/mp.o createkmap.o : elph2.o createkmap.o : epwcom.o createkmap.o : kfold.o -deallocate_epw.o : elph2.o -deallocate_epw.o : epwcom.o +division.o : ../../Modules/mp_global.o +division.o : ../../Modules/mp_images.o +division.o : ../../PW/src/pwcom.o +division.o : ../../UtilXlib/parallel_include.o +dvanqq2.o : ../../FFTXlib/fft_interfaces.o +dvanqq2.o : ../../LR_Modules/lrcom.o +dvanqq2.o : ../../Modules/cell_base.o +dvanqq2.o : ../../Modules/fft_base.o +dvanqq2.o : ../../Modules/ions_base.o +dvanqq2.o : ../../Modules/kind.o +dvanqq2.o : ../../Modules/mp_global.o +dvanqq2.o : ../../Modules/noncol.o +dvanqq2.o : ../../Modules/recvec.o +dvanqq2.o : ../../Modules/uspp.o +dvanqq2.o : ../../PHonon/PH/phcom.o +dvanqq2.o : ../../PW/src/pwcom.o +dvanqq2.o : ../../PW/src/scf_mod.o +dvanqq2.o : ../../UtilXlib/mp.o +dvqpsi_us3.o : ../../FFTXlib/fft_interfaces.o +dvqpsi_us3.o : ../../LR_Modules/lrcom.o +dvqpsi_us3.o : ../../Modules/cell_base.o +dvqpsi_us3.o : ../../Modules/fft_base.o +dvqpsi_us3.o : ../../Modules/ions_base.o +dvqpsi_us3.o : ../../Modules/kind.o +dvqpsi_us3.o : ../../Modules/noncol.o +dvqpsi_us3.o : ../../Modules/recvec.o +dvqpsi_us3.o : ../../Modules/uspp.o +dvqpsi_us3.o : ../../Modules/wavefunctions.o +dvqpsi_us3.o : ../../PHonon/PH/phcom.o +dvqpsi_us3.o : ../../PW/src/pwcom.o dvqpsi_us3.o : elph2.o +dvqpsi_us_only3.o : ../../LR_Modules/lrcom.o +dvqpsi_us_only3.o : ../../Modules/cell_base.o +dvqpsi_us_only3.o : ../../Modules/ions_base.o +dvqpsi_us_only3.o : ../../Modules/kind.o +dvqpsi_us_only3.o : ../../Modules/noncol.o +dvqpsi_us_only3.o : ../../Modules/recvec.o +dvqpsi_us_only3.o : ../../Modules/uspp.o +dvqpsi_us_only3.o : ../../PHonon/PH/phcom.o +dvqpsi_us_only3.o : ../../PW/src/pwcom.o dvqpsi_us_only3.o : elph2.o +eliashberg.o : ../../Modules/io_global.o eliashberg.o : eliashbergcom.o eliashberg.o : epwcom.o eliashberg.o : io_eliashberg.o eliashberg.o : superconductivity.o eliashberg.o : superconductivity_aniso.o eliashberg.o : superconductivity_iso.o +eliashbergcom.o : ../../Modules/kind.o +elph2.o : ../../Modules/kind.o +elphel2_shuffle.o : ../../LR_Modules/lrcom.o +elphel2_shuffle.o : ../../Modules/becmod.o +elphel2_shuffle.o : ../../Modules/cell_base.o +elphel2_shuffle.o : ../../Modules/control_flags.o +elphel2_shuffle.o : ../../Modules/fft_base.o +elphel2_shuffle.o : ../../Modules/io_files.o +elphel2_shuffle.o : ../../Modules/io_global.o +elphel2_shuffle.o : ../../Modules/kind.o +elphel2_shuffle.o : ../../Modules/mp_global.o +elphel2_shuffle.o : ../../Modules/noncol.o +elphel2_shuffle.o : ../../Modules/recvec.o +elphel2_shuffle.o : ../../Modules/uspp.o +elphel2_shuffle.o : ../../Modules/wavefunctions.o +elphel2_shuffle.o : ../../PHonon/PH/phcom.o +elphel2_shuffle.o : ../../PW/src/pwcom.o +elphel2_shuffle.o : ../../PW/src/symm_base.o +elphel2_shuffle.o : ../../UtilXlib/mp.o elphel2_shuffle.o : constants_epw.o +elphel2_shuffle.o : division.o elphel2_shuffle.o : elph2.o +elphon_shuffle.o : ../../FFTXlib/fft_interfaces.o +elphon_shuffle.o : ../../Modules/fft_base.o +elphon_shuffle.o : ../../Modules/kind.o +elphon_shuffle.o : ../../Modules/mp_global.o +elphon_shuffle.o : ../../Modules/mp_images.o +elphon_shuffle.o : ../../Modules/noncol.o +elphon_shuffle.o : ../../Modules/recvec.o +elphon_shuffle.o : ../../PHonon/PH/phcom.o +elphon_shuffle.o : ../../PW/src/pwcom.o +elphon_shuffle.o : ../../UtilXlib/mp.o elphon_shuffle.o : constants_epw.o elphon_shuffle.o : elph2.o +elphon_shuffle_wrap.o : ../../LR_Modules/lrcom.o +elphon_shuffle_wrap.o : ../../Modules/cell_base.o +elphon_shuffle_wrap.o : ../../Modules/control_flags.o +elphon_shuffle_wrap.o : ../../Modules/fft_base.o +elphon_shuffle_wrap.o : ../../Modules/io_files.o +elphon_shuffle_wrap.o : ../../Modules/io_global.o +elphon_shuffle_wrap.o : ../../Modules/ions_base.o +elphon_shuffle_wrap.o : ../../Modules/kind.o +elphon_shuffle_wrap.o : ../../Modules/mp_global.o +elphon_shuffle_wrap.o : ../../Modules/mp_images.o +elphon_shuffle_wrap.o : ../../Modules/mp_world.o +elphon_shuffle_wrap.o : ../../Modules/noncol.o +elphon_shuffle_wrap.o : ../../Modules/recvec.o +elphon_shuffle_wrap.o : ../../Modules/uspp.o +elphon_shuffle_wrap.o : ../../Modules/wavefunctions.o +elphon_shuffle_wrap.o : ../../PHonon/PH/phcom.o +elphon_shuffle_wrap.o : ../../PW/src/pwcom.o +elphon_shuffle_wrap.o : ../../PW/src/start_k.o +elphon_shuffle_wrap.o : ../../PW/src/symm_base.o +elphon_shuffle_wrap.o : ../../UtilXlib/mp.o +elphon_shuffle_wrap.o : ../../iotk/src/iotk_module.o elphon_shuffle_wrap.o : constants_epw.o elphon_shuffle_wrap.o : elph2.o elphon_shuffle_wrap.o : epwcom.o elphon_shuffle_wrap.o : io_epw.o +ephwann_shuffle.o : ../../Modules/cell_base.o +ephwann_shuffle.o : ../../Modules/constants.o +ephwann_shuffle.o : ../../Modules/io_files.o +ephwann_shuffle.o : ../../Modules/io_global.o +ephwann_shuffle.o : ../../Modules/ions_base.o +ephwann_shuffle.o : ../../Modules/kind.o +ephwann_shuffle.o : ../../Modules/mp_global.o +ephwann_shuffle.o : ../../Modules/mp_world.o +ephwann_shuffle.o : ../../Modules/noncol.o +ephwann_shuffle.o : ../../PHonon/PH/phcom.o +ephwann_shuffle.o : ../../PW/src/pwcom.o +ephwann_shuffle.o : ../../PW/src/start_k.o +ephwann_shuffle.o : ../../UtilXlib/mp.o +ephwann_shuffle.o : ../../UtilXlib/parallel_include.o ephwann_shuffle.o : bloch2wan.o +ephwann_shuffle.o : close_epw.o ephwann_shuffle.o : constants_epw.o +ephwann_shuffle.o : division.o ephwann_shuffle.o : elph2.o ephwann_shuffle.o : epwcom.o ephwann_shuffle.o : io_eliashberg.o ephwann_shuffle.o : io_epw.o +ephwann_shuffle.o : io_scattering.o +ephwann_shuffle.o : printing.o ephwann_shuffle.o : transport.o ephwann_shuffle.o : transport_iter.o ephwann_shuffle.o : transportcom.o ephwann_shuffle.o : wan2bloch.o ephwann_shuffle.o : wigner.o +ephwann_shuffle_mem.o : ../../Modules/cell_base.o +ephwann_shuffle_mem.o : ../../Modules/io_files.o +ephwann_shuffle_mem.o : ../../Modules/io_global.o +ephwann_shuffle_mem.o : ../../Modules/ions_base.o +ephwann_shuffle_mem.o : ../../Modules/kind.o +ephwann_shuffle_mem.o : ../../Modules/mp_global.o +ephwann_shuffle_mem.o : ../../Modules/mp_world.o +ephwann_shuffle_mem.o : ../../Modules/noncol.o +ephwann_shuffle_mem.o : ../../PHonon/PH/phcom.o +ephwann_shuffle_mem.o : ../../PW/src/pwcom.o +ephwann_shuffle_mem.o : ../../PW/src/start_k.o +ephwann_shuffle_mem.o : ../../UtilXlib/mp.o +ephwann_shuffle_mem.o : ../../UtilXlib/parallel_include.o ephwann_shuffle_mem.o : bloch2wan.o +ephwann_shuffle_mem.o : close_epw.o ephwann_shuffle_mem.o : constants_epw.o +ephwann_shuffle_mem.o : division.o ephwann_shuffle_mem.o : elph2.o ephwann_shuffle_mem.o : epwcom.o ephwann_shuffle_mem.o : io_eliashberg.o ephwann_shuffle_mem.o : io_epw.o +ephwann_shuffle_mem.o : io_scattering.o +ephwann_shuffle_mem.o : printing.o ephwann_shuffle_mem.o : transport.o ephwann_shuffle_mem.o : transport_iter.o ephwann_shuffle_mem.o : transportcom.o ephwann_shuffle_mem.o : wan2bloch.o ephwann_shuffle_mem.o : wigner.o +epw.o : ../../Modules/control_flags.o +epw.o : ../../Modules/environment.o +epw.o : ../../Modules/io_global.o +epw.o : ../../Modules/mp_global.o +epw.o : ../../Modules/mp_world.o +epw.o : ../../Modules/version.o +epw.o : ../../UtilXlib/mp.o +epw.o : close_epw.o epw.o : elph2.o epw.o : epwcom.o +epw_init.o : ../../LR_Modules/lrcom.o +epw_init.o : ../../Modules/atom.o +epw_init.o : ../../Modules/becmod.o +epw_init.o : ../../Modules/cell_base.o +epw_init.o : ../../Modules/constants.o +epw_init.o : ../../Modules/fft_base.o +epw_init.o : ../../Modules/gvecw.o +epw_init.o : ../../Modules/ions_base.o +epw_init.o : ../../Modules/kind.o +epw_init.o : ../../Modules/mp_global.o +epw_init.o : ../../Modules/noncol.o +epw_init.o : ../../Modules/recvec.o +epw_init.o : ../../Modules/uspp.o +epw_init.o : ../../Modules/wavefunctions.o +epw_init.o : ../../PHonon/PH/phcom.o +epw_init.o : ../../PW/src/pwcom.o +epw_init.o : ../../UtilXlib/mp.o epw_init.o : elph2.o +epw_readin.o : ../../LR_Modules/lrcom.o +epw_readin.o : ../../Modules/check_stop.o +epw_readin.o : ../../Modules/constants.o +epw_readin.o : ../../Modules/control_flags.o +epw_readin.o : ../../Modules/io_files.o +epw_readin.o : ../../Modules/io_global.o +epw_readin.o : ../../Modules/ions_base.o +epw_readin.o : ../../Modules/mp_global.o +epw_readin.o : ../../Modules/mp_world.o +epw_readin.o : ../../PHonon/PH/phcom.o +epw_readin.o : ../../PW/src/pwcom.o +epw_readin.o : ../../PW/src/start_k.o +epw_readin.o : ../../UtilXlib/mp.o epw_readin.o : constants_epw.o epw_readin.o : elph2.o epw_readin.o : epwcom.o +epw_setup.o : ../../LR_Modules/lrcom.o +epw_setup.o : ../../Modules/cell_base.o +epw_setup.o : ../../Modules/constants.o +epw_setup.o : ../../Modules/control_flags.o +epw_setup.o : ../../Modules/fft_base.o +epw_setup.o : ../../Modules/funct.o +epw_setup.o : ../../Modules/io_files.o +epw_setup.o : ../../Modules/io_global.o +epw_setup.o : ../../Modules/ions_base.o +epw_setup.o : ../../Modules/kind.o +epw_setup.o : ../../Modules/mp_global.o +epw_setup.o : ../../Modules/mp_pools.o +epw_setup.o : ../../Modules/noncol.o +epw_setup.o : ../../Modules/recvec.o +epw_setup.o : ../../Modules/uspp.o +epw_setup.o : ../../PHonon/PH/phcom.o +epw_setup.o : ../../PW/src/pwcom.o +epw_setup.o : ../../PW/src/scf_mod.o +epw_setup.o : ../../PW/src/start_k.o +epw_setup.o : ../../PW/src/symm_base.o +epw_setup.o : ../../UtilXlib/mp.o epw_setup.o : constants_epw.o epw_setup.o : epwcom.o epw_setup.o : transportcom.o +epw_summary.o : ../../LR_Modules/lrcom.o +epw_summary.o : ../../Modules/cell_base.o +epw_summary.o : ../../Modules/control_flags.o +epw_summary.o : ../../Modules/fft_base.o +epw_summary.o : ../../Modules/funct.o +epw_summary.o : ../../Modules/gvecw.o +epw_summary.o : ../../Modules/io_global.o +epw_summary.o : ../../Modules/ions_base.o +epw_summary.o : ../../Modules/noncol.o +epw_summary.o : ../../Modules/recvec.o +epw_summary.o : ../../PHonon/PH/phcom.o +epw_summary.o : ../../PW/src/pwcom.o +epw_summary.o : ../../PW/src/symm_base.o epw_summary.o : epwcom.o +epwcom.o : ../../Modules/kind.o +epwcom.o : ../../Modules/parameters.o +fermiwindow.o : ../../Modules/io_global.o +fermiwindow.o : ../../Modules/kind.o +fermiwindow.o : ../../Modules/mp_global.o +fermiwindow.o : ../../PW/src/pwcom.o +fermiwindow.o : ../../UtilXlib/mp.o fermiwindow.o : elph2.o fermiwindow.o : epwcom.o +gmap_sym.o : ../../Modules/fft_base.o +gmap_sym.o : ../../Modules/kind.o +gmap_sym.o : ../../Modules/recvec.o gmap_sym.o : constants_epw.o +indabs.o : ../../Modules/cell_base.o +indabs.o : ../../Modules/io_global.o +indabs.o : ../../Modules/kind.o +indabs.o : ../../Modules/mp_global.o +indabs.o : ../../PHonon/PH/phcom.o +indabs.o : ../../UtilXlib/mp.o indabs.o : constants_epw.o indabs.o : elph2.o indabs.o : epwcom.o indabs.o : io_epw.o indabs.o : transportcom.o +io_dyn_mat2.o : ../../Modules/io_global.o +io_dyn_mat2.o : ../../Modules/kind.o +io_dyn_mat2.o : ../../Modules/mp_images.o +io_dyn_mat2.o : ../../iotk/src/iotk_module.o +io_eliashberg.o : ../../Modules/cell_base.o +io_eliashberg.o : ../../Modules/control_flags.o +io_eliashberg.o : ../../Modules/io_files.o +io_eliashberg.o : ../../Modules/io_global.o +io_eliashberg.o : ../../Modules/kind.o +io_eliashberg.o : ../../Modules/mp_global.o +io_eliashberg.o : ../../Modules/mp_world.o +io_eliashberg.o : ../../PHonon/PH/phcom.o +io_eliashberg.o : ../../PW/src/pwcom.o +io_eliashberg.o : ../../PW/src/symm_base.o +io_eliashberg.o : ../../UtilXlib/mp.o io_eliashberg.o : constants_epw.o +io_eliashberg.o : division.o io_eliashberg.o : eliashbergcom.o io_eliashberg.o : elph2.o io_eliashberg.o : epwcom.o io_eliashberg.o : io_epw.o io_eliashberg.o : superconductivity.o +io_scattering.o : ../../Modules/io_files.o +io_scattering.o : ../../Modules/io_global.o +io_scattering.o : ../../Modules/kind.o +io_scattering.o : ../../Modules/mp_global.o +io_scattering.o : ../../Modules/mp_world.o +io_scattering.o : ../../UtilXlib/mp.o +io_scattering.o : ../../UtilXlib/parallel_include.o io_scattering.o : constants_epw.o io_scattering.o : elph2.o io_scattering.o : epwcom.o io_scattering.o : io_epw.o io_scattering.o : transportcom.o +kfold.o : ../../Modules/kind.o +kpoint_grid_epw.o : ../../Modules/kind.o +ktokpmq.o : ../../Modules/cell_base.o +ktokpmq.o : ../../Modules/kind.o +ktokpmq.o : ../../Modules/mp_global.o +ktokpmq.o : ../../Modules/mp_images.o +ktokpmq.o : ../../PW/src/pwcom.o +ktokpmq.o : ../../PW/src/start_k.o +ktokpmq.o : ../../UtilXlib/mp.o ktokpmq.o : elph2.o ktokpmq.o : epwcom.o +load_rebal.o : ../../Modules/io_global.o +load_rebal.o : ../../Modules/kind.o +load_rebal.o : ../../Modules/mp_global.o +load_rebal.o : ../../PW/src/pwcom.o load_rebal.o : constants_epw.o load_rebal.o : elph2.o load_rebal.o : epwcom.o load_rebal.o : transportcom.o +loadkmesh.o : ../../Modules/cell_base.o +loadkmesh.o : ../../Modules/io_global.o +loadkmesh.o : ../../Modules/kind.o +loadkmesh.o : ../../Modules/mp_global.o +loadkmesh.o : ../../Modules/mp_world.o +loadkmesh.o : ../../Modules/noncol.o +loadkmesh.o : ../../PW/src/symm_base.o +loadkmesh.o : ../../UtilXlib/mp.o loadkmesh.o : elph2.o loadkmesh.o : epwcom.o loadkmesh.o : io_epw.o +loadqmesh.o : ../../Modules/cell_base.o +loadqmesh.o : ../../Modules/io_global.o +loadqmesh.o : ../../Modules/kind.o +loadqmesh.o : ../../Modules/mp_global.o +loadqmesh.o : ../../Modules/mp_world.o +loadqmesh.o : ../../Modules/noncol.o +loadqmesh.o : ../../PW/src/symm_base.o +loadqmesh.o : ../../UtilXlib/mp.o loadqmesh.o : elph2.o loadqmesh.o : epwcom.o loadqmesh.o : io_epw.o +loadumat.o : ../../Modules/io_global.o +loadumat.o : ../../Modules/kind.o +loadumat.o : ../../Modules/mp_global.o +loadumat.o : ../../UtilXlib/mp.o loadumat.o : constants_epw.o loadumat.o : epwcom.o loadumat.o : io_epw.o +nesting_fn.o : ../../Modules/io_global.o +nesting_fn.o : ../../Modules/kind.o +nesting_fn.o : ../../Modules/mp_global.o +nesting_fn.o : ../../Modules/mp_world.o +nesting_fn.o : ../../PW/src/pwcom.o +nesting_fn.o : ../../UtilXlib/mp.o nesting_fn.o : constants_epw.o +nesting_fn.o : division.o nesting_fn.o : elph2.o nesting_fn.o : epwcom.o +openfilepw.o : ../../LR_Modules/lrcom.o +openfilepw.o : ../../Modules/fft_base.o +openfilepw.o : ../../Modules/io_files.o +openfilepw.o : ../../Modules/noncol.o +openfilepw.o : ../../PHonon/PH/phcom.o +openfilepw.o : ../../PW/src/pwcom.o +plot_band.o : ../../Modules/cell_base.o +plot_band.o : ../../Modules/io_global.o +plot_band.o : ../../Modules/kind.o +plot_band.o : ../../Modules/mp_global.o +plot_band.o : ../../PHonon/PH/phcom.o +plot_band.o : ../../UtilXlib/mp.o plot_band.o : constants_epw.o plot_band.o : elph2.o plot_band.o : epwcom.o plot_band.o : io_epw.o -print_gkk.o : constants_epw.o -print_gkk.o : elph2.o -print_gkk.o : epwcom.o +poolgather.o : ../../Modules/kind.o +poolgather.o : ../../Modules/mp_global.o +poolgather.o : ../../UtilXlib/mp.o +print_ibte.o : ../../Modules/cell_base.o +print_ibte.o : ../../Modules/io_files.o +print_ibte.o : ../../Modules/io_global.o +print_ibte.o : ../../Modules/kind.o +print_ibte.o : ../../Modules/mp_global.o +print_ibte.o : ../../PHonon/PH/phcom.o +print_ibte.o : ../../PW/src/pwcom.o +print_ibte.o : ../../UtilXlib/mp.o +print_ibte.o : ../../UtilXlib/parallel_include.o +print_ibte.o : constants_epw.o +print_ibte.o : elph2.o +print_ibte.o : epwcom.o +print_ibte.o : io_epw.o +print_ibte.o : transportcom.o +printing.o : ../../Modules/cell_base.o +printing.o : ../../Modules/io_global.o +printing.o : ../../Modules/kind.o +printing.o : ../../Modules/mp_global.o +printing.o : ../../Modules/mp_world.o +printing.o : ../../Modules/noncol.o +printing.o : ../../Modules/uspp.o +printing.o : ../../PHonon/PH/phcom.o +printing.o : ../../UtilXlib/mp.o +printing.o : constants_epw.o +printing.o : elph2.o +printing.o : epwcom.o +printing.o : transportcom.o +pw2wan90epw.o : ../../FFTXlib/fft_interfaces.o +pw2wan90epw.o : ../../FFTXlib/scatter_mod.o +pw2wan90epw.o : ../../LR_Modules/lrcom.o +pw2wan90epw.o : ../../Modules/becmod.o +pw2wan90epw.o : ../../Modules/cell_base.o +pw2wan90epw.o : ../../Modules/constants.o +pw2wan90epw.o : ../../Modules/fft_base.o +pw2wan90epw.o : ../../Modules/gvecw.o +pw2wan90epw.o : ../../Modules/invmat.o +pw2wan90epw.o : ../../Modules/io_files.o +pw2wan90epw.o : ../../Modules/io_global.o +pw2wan90epw.o : ../../Modules/ions_base.o +pw2wan90epw.o : ../../Modules/kind.o +pw2wan90epw.o : ../../Modules/mp_global.o +pw2wan90epw.o : ../../Modules/mp_world.o +pw2wan90epw.o : ../../Modules/noncol.o +pw2wan90epw.o : ../../Modules/random_numbers.o +pw2wan90epw.o : ../../Modules/recvec.o +pw2wan90epw.o : ../../Modules/uspp.o +pw2wan90epw.o : ../../Modules/wavefunctions.o +pw2wan90epw.o : ../../PW/src/pwcom.o +pw2wan90epw.o : ../../UtilXlib/mp.o pw2wan90epw.o : constants_epw.o pw2wan90epw.o : elph2.o pw2wan90epw.o : epwcom.o pw2wan90epw.o : io_epw.o pw2wan90epw.o : wannierEPW.o +readdvscf.o : ../../Modules/fft_base.o +readdvscf.o : ../../Modules/io_files.o +readdvscf.o : ../../Modules/kind.o +readdvscf.o : ../../Modules/noncol.o +readdvscf.o : ../../PHonon/PH/phcom.o +readdvscf.o : ../../PW/src/pwcom.o readdvscf.o : epwcom.o readdvscf.o : io_epw.o +readgmap.o : ../../Modules/io_files.o +readgmap.o : ../../Modules/io_global.o +readgmap.o : ../../Modules/kind.o +readgmap.o : ../../Modules/mp_global.o +readgmap.o : ../../PW/src/pwcom.o +readgmap.o : ../../UtilXlib/mp.o readgmap.o : elph2.o readgmap.o : io_epw.o +readmat_shuffle2.o : ../../Modules/cell_base.o +readmat_shuffle2.o : ../../Modules/control_flags.o +readmat_shuffle2.o : ../../Modules/io_files.o +readmat_shuffle2.o : ../../Modules/io_global.o +readmat_shuffle2.o : ../../Modules/ions_base.o +readmat_shuffle2.o : ../../Modules/kind.o +readmat_shuffle2.o : ../../Modules/mp_global.o +readmat_shuffle2.o : ../../Modules/mp_world.o +readmat_shuffle2.o : ../../Modules/noncol.o +readmat_shuffle2.o : ../../PHonon/PH/phcom.o +readmat_shuffle2.o : ../../PW/src/symm_base.o +readmat_shuffle2.o : ../../UtilXlib/mp.o readmat_shuffle2.o : constants_epw.o readmat_shuffle2.o : elph2.o readmat_shuffle2.o : epwcom.o readmat_shuffle2.o : io_dyn_mat2.o readmat_shuffle2.o : io_epw.o readmat_shuffle2.o : wan2bloch.o +readwfc.o : ../../LR_Modules/lrcom.o +readwfc.o : ../../Modules/io_files.o +readwfc.o : ../../Modules/kind.o +readwfc.o : ../../Modules/mp_global.o +readwfc.o : ../../Modules/noncol.o +readwfc.o : ../../PW/src/pwcom.o +refold.o : ../../Modules/io_global.o refold.o : io_epw.o refold.o : kfold.o +rgd_blk_epw_fine_mem.o : ../../Modules/cell_base.o +rgd_blk_epw_fine_mem.o : ../../Modules/ions_base.o +rgd_blk_epw_fine_mem.o : ../../Modules/kind.o rgd_blk_epw_fine_mem.o : constants_epw.o rgd_blk_epw_fine_mem.o : epwcom.o +rigid_epw.o : ../../Modules/cell_base.o +rigid_epw.o : ../../Modules/io_global.o +rigid_epw.o : ../../Modules/ions_base.o +rigid_epw.o : ../../Modules/kind.o rigid_epw.o : constants_epw.o rigid_epw.o : epwcom.o +rotate_eigenm.o : ../../Modules/cell_base.o +rotate_eigenm.o : ../../Modules/control_flags.o +rotate_eigenm.o : ../../Modules/io_global.o +rotate_eigenm.o : ../../Modules/ions_base.o +rotate_eigenm.o : ../../Modules/kind.o +rotate_eigenm.o : ../../PHonon/PH/phcom.o rotate_eigenm.o : constants_epw.o rotate_eigenm.o : elph2.o +rotate_epmat.o : ../../Modules/ions_base.o +rotate_epmat.o : ../../Modules/kind.o +rotate_epmat.o : ../../PHonon/PH/phcom.o +rotate_epmat.o : ../../PW/src/pwcom.o rotate_epmat.o : constants_epw.o rotate_epmat.o : elph2.o rotate_epmat.o : epwcom.o +selfen_elec.o : ../../Modules/control_flags.o +selfen_elec.o : ../../Modules/io_global.o +selfen_elec.o : ../../Modules/kind.o +selfen_elec.o : ../../Modules/mp_global.o +selfen_elec.o : ../../Modules/mp_world.o +selfen_elec.o : ../../PHonon/PH/phcom.o +selfen_elec.o : ../../PW/src/pwcom.o +selfen_elec.o : ../../UtilXlib/mp.o selfen_elec.o : constants_epw.o selfen_elec.o : elph2.o selfen_elec.o : epwcom.o selfen_elec.o : io_epw.o +selfen_elec.o : io_scattering.o selfen_elec.o : transportcom.o +selfen_phon.o : ../../Modules/io_global.o +selfen_phon.o : ../../Modules/kind.o +selfen_phon.o : ../../Modules/mp_global.o +selfen_phon.o : ../../PHonon/PH/phcom.o +selfen_phon.o : ../../PW/src/pwcom.o +selfen_phon.o : ../../UtilXlib/mp.o selfen_phon.o : constants_epw.o selfen_phon.o : elph2.o selfen_phon.o : epwcom.o +selfen_pl.o : ../../Modules/cell_base.o +selfen_pl.o : ../../Modules/io_global.o +selfen_pl.o : ../../Modules/kind.o +selfen_pl.o : ../../Modules/mp_global.o +selfen_pl.o : ../../PW/src/pwcom.o +selfen_pl.o : ../../UtilXlib/mp.o selfen_pl.o : constants_epw.o +selfen_pl.o : division.o selfen_pl.o : elph2.o selfen_pl.o : epwcom.o selfen_pl.o : io_epw.o +setphases.o : ../../FFTXlib/fft_interfaces.o +setphases.o : ../../LR_Modules/lrcom.o +setphases.o : ../../Modules/cell_base.o +setphases.o : ../../Modules/control_flags.o +setphases.o : ../../Modules/fft_base.o +setphases.o : ../../Modules/io_global.o +setphases.o : ../../Modules/kind.o +setphases.o : ../../Modules/mp_global.o +setphases.o : ../../Modules/recvec.o +setphases.o : ../../Modules/wavefunctions.o +setphases.o : ../../PHonon/PH/phcom.o +setphases.o : ../../PW/src/pwcom.o +setphases.o : ../../UtilXlib/mp.o setphases.o : constants_epw.o +setphases_wrap.o : ../../Modules/io_global.o +setphases_wrap.o : ../../Modules/kind.o +setphases_wrap.o : ../../Modules/mp_global.o +setphases_wrap.o : ../../PW/src/pwcom.o +setphases_wrap.o : ../../UtilXlib/mp.o setphases_wrap.o : elph2.o +sgama2.o : ../../Modules/constants.o +sgama2.o : ../../Modules/io_global.o +sgama2.o : ../../Modules/kind.o +sort.o : ../../Modules/kind.o +spectral_cumulant.o : ../../Modules/io_global.o +spectral_cumulant.o : ../../Modules/kind.o spectral_cumulant.o : constants_epw.o spectral_cumulant.o : elph2.o spectral_cumulant.o : epwcom.o spectral_cumulant.o : io_epw.o +spectral_func.o : ../../Modules/io_global.o +spectral_func.o : ../../Modules/kind.o +spectral_func.o : ../../Modules/mp_global.o +spectral_func.o : ../../PHonon/PH/phcom.o +spectral_func.o : ../../PW/src/pwcom.o +spectral_func.o : ../../UtilXlib/mp.o spectral_func.o : constants_epw.o +spectral_func.o : division.o spectral_func.o : elph2.o spectral_func.o : epwcom.o spectral_func.o : io_epw.o +spectral_func_ph.o : ../../Modules/io_global.o +spectral_func_ph.o : ../../Modules/kind.o +spectral_func_ph.o : ../../Modules/mp_global.o +spectral_func_ph.o : ../../Modules/mp_world.o +spectral_func_ph.o : ../../PHonon/PH/phcom.o +spectral_func_ph.o : ../../PW/src/pwcom.o +spectral_func_ph.o : ../../UtilXlib/mp.o spectral_func_ph.o : constants_epw.o spectral_func_ph.o : elph2.o spectral_func_ph.o : epwcom.o spectral_func_ph.o : io_epw.o +spectral_func_pl.o : ../../Modules/cell_base.o +spectral_func_pl.o : ../../Modules/io_global.o +spectral_func_pl.o : ../../Modules/kind.o +spectral_func_pl.o : ../../Modules/mp_global.o +spectral_func_pl.o : ../../PW/src/pwcom.o +spectral_func_pl.o : ../../UtilXlib/mp.o spectral_func_pl.o : constants_epw.o +spectral_func_pl.o : division.o spectral_func_pl.o : elph2.o spectral_func_pl.o : epwcom.o spectral_func_pl.o : io_epw.o +star_q2.o : ../../Modules/io_global.o +star_q2.o : ../../Modules/kind.o +stop_epw.o : ../../Modules/io_global.o +stop_epw.o : ../../Modules/mp_global.o +stop_epw.o : ../../UtilXlib/mp.o +stop_epw.o : printing.o +superconductivity.o : ../../Modules/constants.o +superconductivity.o : ../../Modules/io_files.o +superconductivity.o : ../../Modules/io_global.o +superconductivity.o : ../../Modules/kind.o +superconductivity.o : ../../Modules/mp_global.o +superconductivity.o : ../../Modules/mp_world.o +superconductivity.o : ../../UtilXlib/mp.o superconductivity.o : constants_epw.o +superconductivity.o : division.o superconductivity.o : eliashbergcom.o superconductivity.o : elph2.o superconductivity.o : epwcom.o superconductivity.o : io_epw.o +superconductivity_aniso.o : ../../Modules/cell_base.o +superconductivity_aniso.o : ../../Modules/control_flags.o +superconductivity_aniso.o : ../../Modules/io_files.o +superconductivity_aniso.o : ../../Modules/io_global.o +superconductivity_aniso.o : ../../Modules/kind.o +superconductivity_aniso.o : ../../Modules/mp_global.o +superconductivity_aniso.o : ../../Modules/mp_world.o +superconductivity_aniso.o : ../../PHonon/PH/phcom.o +superconductivity_aniso.o : ../../UtilXlib/mp.o superconductivity_aniso.o : constants_epw.o +superconductivity_aniso.o : division.o superconductivity_aniso.o : eliashbergcom.o superconductivity_aniso.o : elph2.o superconductivity_aniso.o : epwcom.o @@ -181,29 +715,88 @@ superconductivity_aniso.o : io_eliashberg.o superconductivity_aniso.o : io_epw.o superconductivity_aniso.o : superconductivity.o superconductivity_aniso.o : superconductivity_iso.o +superconductivity_iso.o : ../../Modules/control_flags.o +superconductivity_iso.o : ../../Modules/io_files.o +superconductivity_iso.o : ../../Modules/io_global.o +superconductivity_iso.o : ../../Modules/kind.o +superconductivity_iso.o : ../../UtilXlib/mp.o superconductivity_iso.o : constants_epw.o superconductivity_iso.o : eliashbergcom.o superconductivity_iso.o : epwcom.o superconductivity_iso.o : io_eliashberg.o superconductivity_iso.o : io_epw.o superconductivity_iso.o : superconductivity.o +system_mem_usage.o : ../../Modules/io_global.o system_mem_usage.o : io_epw.o +transport.o : ../../Modules/cell_base.o +transport.o : ../../Modules/io_files.o +transport.o : ../../Modules/io_global.o +transport.o : ../../Modules/kind.o +transport.o : ../../Modules/mp_global.o +transport.o : ../../Modules/mp_world.o +transport.o : ../../Modules/noncol.o +transport.o : ../../PHonon/PH/phcom.o +transport.o : ../../PW/src/pwcom.o +transport.o : ../../PW/src/symm_base.o +transport.o : ../../UtilXlib/mp.o transport.o : constants_epw.o +transport.o : division.o transport.o : elph2.o transport.o : epwcom.o transport.o : io_epw.o +transport.o : io_scattering.o transport.o : transportcom.o +transport.o : wan2bloch.o +transport_iter.o : ../../Modules/cell_base.o +transport_iter.o : ../../Modules/io_files.o +transport_iter.o : ../../Modules/io_global.o +transport_iter.o : ../../Modules/kind.o +transport_iter.o : ../../Modules/mp_global.o +transport_iter.o : ../../Modules/mp_world.o +transport_iter.o : ../../Modules/noncol.o +transport_iter.o : ../../PHonon/PH/phcom.o +transport_iter.o : ../../PW/src/pwcom.o +transport_iter.o : ../../PW/src/symm_base.o +transport_iter.o : ../../UtilXlib/mp.o +transport_iter.o : ../../UtilXlib/parallel_include.o transport_iter.o : constants_epw.o +transport_iter.o : division.o transport_iter.o : elph2.o transport_iter.o : epwcom.o transport_iter.o : io_eliashberg.o +transport_iter.o : io_epw.o +transport_iter.o : io_scattering.o +transport_iter.o : printing.o transport_iter.o : transportcom.o +transportcom.o : ../../Modules/kind.o +wan2bloch.o : ../../Modules/cell_base.o +wan2bloch.o : ../../Modules/io_files.o +wan2bloch.o : ../../Modules/io_global.o +wan2bloch.o : ../../Modules/ions_base.o +wan2bloch.o : ../../Modules/kind.o +wan2bloch.o : ../../Modules/mp_global.o +wan2bloch.o : ../../Modules/mp_world.o +wan2bloch.o : ../../PHonon/PH/phcom.o +wan2bloch.o : ../../PHonon/PH/rigid.o +wan2bloch.o : ../../UtilXlib/parallel_include.o wan2bloch.o : constants_epw.o wan2bloch.o : elph2.o wan2bloch.o : epwcom.o wan2bloch.o : io_epw.o +wannierEPW.o : ../../Modules/kind.o +wannierize.o : ../../Modules/io_files.o +wannierize.o : ../../Modules/io_global.o +wannierize.o : ../../Modules/ions_base.o +wannierize.o : ../../Modules/kind.o +wannierize.o : ../../Modules/mp_global.o +wannierize.o : ../../Modules/mp_world.o +wannierize.o : ../../PW/src/pwcom.o +wannierize.o : ../../PW/src/start_k.o +wannierize.o : ../../UtilXlib/mp.o wannierize.o : constants_epw.o wannierize.o : epwcom.o wannierize.o : io_epw.o wannierize.o : wannierEPW.o +wigner.o : ../../Modules/cell_base.o +wigner.o : ../../Modules/kind.o wigner.o : constants_epw.o diff --git a/EPW/src/nesting_fn.f90 b/EPW/src/nesting_fn.f90 index 70de187b2..51801732f 100644 --- a/EPW/src/nesting_fn.f90 +++ b/EPW/src/nesting_fn.f90 @@ -7,7 +7,7 @@ ! present distribution, or http://www.gnu.org/copyleft.gpl.txt . ! !----------------------------------------------------------------------- - subroutine nesting_fn_q (iq ) + subroutine nesting_fn_q ( iqq, iq ) !----------------------------------------------------------------------- !! !! compute the imaginary part of the phonon self energy due to electron- @@ -37,6 +37,8 @@ ! implicit none ! + INTEGER, INTENT (in) :: iqq + !! Current q-point index from selecq INTEGER, INTENT (in) :: iq !! Current q-point index ! @@ -74,7 +76,7 @@ real(kind=DP), external :: efermig ! ! - IF (iq.eq.1) then + IF (iqq == 1) then WRITE(stdout,'(/5x,a)') repeat('=',67) WRITE(stdout,'(5x,"Nesting Function in the double delta approx")') WRITE(stdout,'(5x,a/)') repeat('=',67) @@ -108,7 +110,7 @@ ! N(Ef) in the equation for lambda is the DOS per spin dosef = dosef / two ! - IF (iq.eq.1) then + IF (iqq == 1) then WRITE (stdout, 100) degaussw0 * ryd2ev, ngaussw WRITE (stdout, 101) dosef / ryd2ev, ef0 * ryd2ev ENDIF @@ -184,224 +186,5 @@ 101 format(5x,'DOS =',f10.6,' states/spin/eV/Unit Cell at Ef=',f10.6,' eV') 102 format(5x,' Nesting function (q)=',e15.6,' [Adimensional]') ! - end subroutine nesting_fn_q + END SUBROUTINE nesting_fn_q ! - !----------------------------------------------------------------------- - subroutine nesting_fn_k ( ik ) - !----------------------------------------------------------------------- - !! - !! Compute the imaginary part of the phonon self energy due to electron- - !! phonon interaction in the Migdal approximation. This corresponds to - !! the phonon linewidth (half width). The phonon frequency is taken into - !! account in the energy selection rule. - !! - !----------------------------------------------------------------------- - USE kinds, ONLY : DP - USE io_global, ONLY : stdout - USE epwcom, ONLY : nbndsub, fsthick, & - eptemp, ngaussw, degaussw, & - nsmear, delta_smear, efermi_read, fermi_energy - USE pwcom, ONLY : nelec, ef, isk - USE elph2, ONLY : ibndmax, ibndmin, etf, etf_k, & - wkf, xqf, wqf, nkqf, nqf, nqtotf, & - nkqtotf, xqf, gamma_nest - USE constants_epw, ONLY : ryd2ev, two, zero -#if defined(__NAG) - USE f90_unix_io, ONLY : flush -#endif - USE mp, ONLY : mp_barrier,mp_sum, mp_bcast - USE mp_global, ONLY : inter_pool_comm - USE mp_world, ONLY : mpime - USE io_global, ONLY : ionode_id - ! - implicit none - ! - INTEGER, INTENT (in) :: ik - !! Current k-point - ! - ! Work variables - INTEGER :: iq - !! Counter on the k-point index - INTEGER :: ikk - !! k-point index - INTEGER :: ikq - !! q-point index - INTEGER :: ibnd - !! Counter on bands - INTEGER :: jbnd - !! Counter on bands - INTEGER :: fermicount - !! Number of states on the Fermi surface - INTEGER :: ismear - !! Smearing for the Gaussian function - INTEGER :: lower_bnd - !! Upper bounds index after k or q paral - INTEGER :: upper_bnd - !! Upper bounds index after k or q paral - ! - REAL(kind=DP) :: ekk - !! Eigen energy on the fine grid relative to the Fermi level - REAL(kind=DP) :: ekq - !! Eigen energy of k+q on the fine grid relative to the Fermi level - REAL(kind=DP) :: ef0 - !! Fermi energy level - REAL(kind=DP) :: weight - !! Imaginary part of the phonhon self-energy factor - REAL(kind=DP) :: dosef - !! Density of state N(Ef) - REAL(kind=DP) :: w0g1 - !! Dirac delta for the imaginary part of $\Sigma$ - REAL(kind=DP) :: w0g2 - !! Dirac delta for the imaginary part of $\Sigma$ - ! - REAL(kind=DP) :: w0gauss, degaussw0 - REAL(kind=DP), external :: efermig_seq, dos_ef_seq - REAL(kind=DP), ALLOCATABLE :: xqf_all(:,:), wqf_all(:,:) - REAL(kind=DP), external :: efermig - ! - ! - IF (ik.eq.1) then - WRITE(stdout,'(/5x,a)') repeat('=',67) - WRITE(stdout,'(5x,"Nesting Function in the double delta approx")') - WRITE(stdout,'(5x,a/)') repeat('=',67) - ! - IF ( fsthick.lt.1.d3 ) & - WRITE(stdout, '(/5x,a,f10.6,a)' ) & - 'Fermi Surface thickness = ', fsthick * ryd2ev, ' eV' - WRITE(stdout, '(/5x,a,f10.6,a)' ) & - 'Golden Rule strictly enforced with T = ',eptemp * ryd2ev, ' eV' - IF ( .not. ALLOCATED (gamma_nest) ) ALLOCATE( gamma_nest (nqtotf,nsmear) ) - gamma_nest(:,:) = zero - ENDIF - -! here we loop on smearing values - DO ismear = 1, nsmear - ! - degaussw0 = (ismear-1)*delta_smear+degaussw - ! - ! Fermi level and corresponding DOS - ! - ! Note that the weights of k+q points must be set to zero here - ! no spin-polarized calculation here - IF ( efermi_read ) THEN - ef0 = fermi_energy - ELSE - IF (mpime .eq. ionode_id) THEN - ef0 = efermig_seq(etf_k, nbndsub, nkqf, nelec, wkf, degaussw0, ngaussw, 0, isk) - ENDIF - CALL mp_bcast (ef0, ionode_id, inter_pool_comm) - ENDIF - ! - IF (mpime .eq. ionode_id) THEN - dosef = dos_ef_seq (ngaussw, degaussw0, ef0, etf_k, wkf, nkqf, nbndsub) - ! N(Ef) in the equation for lambda is the DOS per spin - dosef = dosef / two - ENDIF - CALL mp_bcast (dosef, ionode_id, inter_pool_comm) - ! - IF (ik.eq.1) then - WRITE (stdout, 100) degaussw0 * ryd2ev, ngaussw - WRITE (stdout, 101) dosef / ryd2ev, ef0 * ryd2ev - ENDIF - ! - ! Find the bounds of q-dependent arrays in the parallel case in each pool - CALL fkbounds( nqtotf, lower_bnd, upper_bnd ) - ! - CALL start_clock('nesting') - ! - fermicount = 0 - ! - DO iq = 1, nqf - ! - ikq = 2 * iq - ikk = ikq - 1 - ! - ! here we must have ef, not ef0, to be consistent with ephwann_shuffle - IF ( ( minval ( abs(etf (:, ikk) - ef) ) .lt. fsthick ) .and. & - ( minval ( abs(etf (:, ikq) - ef) ) .lt. fsthick ) ) then - ! - fermicount = fermicount + 1 - ! - DO ibnd = 1, ibndmax-ibndmin+1 - ! - ekk = etf (ibndmin-1+ibnd, ikk) - ef0 - w0g1 = w0gauss ( ekk / degaussw0, 0) / degaussw0 - ! - DO jbnd = 1, ibndmax-ibndmin+1 - ! - ekq = etf (ibndmin-1+jbnd, ikq) - ef0 - w0g2 = w0gauss ( ekq / degaussw0, 0) / degaussw0 - ! - ! = k-point weight * [f(E_k) - f(E_k+q)]/ [E_k+q - E_k -w_q +id] - ! This is the imaginary part of the phonon self-energy, sans the matrix elements - ! - ! weight = wkf (ikk) * (wgkk - wgkq) * & - ! aimag ( cone / ( ekq - ekk - ci * degaussw ) ) - ! - ! the below expression is positive-definite, but also an approximation - ! which neglects some fine features - ! - weight = wkf (ikk) * w0g1 * w0g2 - ! - gamma_nest(iq+lower_bnd-1,ismear) = gamma_nest(iq+lower_bnd-1,ismear) + weight - ! - ENDDO ! jbnd - ENDDO ! ibnd - ! - ENDIF ! endif fsthick - ! - ENDDO ! loop on q - ! - CALL stop_clock('nesting') - ! - ENDDO !smears - ! - IF ( ik .eq. (nkqtotf - nqtotf)) THEN - ! - ALLOCATE ( xqf_all (3,nqtotf ),wqf_all (1,nqtotf) ) - xqf_all(:,:) = zero - wqf_all(:,:) = zero - ! -#if defined(__MPI) - ! - ! note that poolgather2 works with the doubled grid (k and k+q) - ! - CALL poolgather2 ( 3, nqtotf, nqf, xqf, xqf_all ) - CALL poolgather2 ( 1, nqtotf, nqf, wqf, wqf_all ) - CALL mp_sum(gamma_nest, inter_pool_comm ) - CALL mp_sum(fermicount, inter_pool_comm) - CALL mp_barrier(inter_pool_comm) - ! -#else - ! - xqf_all = xqf - DO iq = 1, nqtotf - wqf_all(1,iq) = wqf(iq) - ENDDO - ! -#endif - DO ismear = 1, nsmear - degaussw0 = (ismear-1)*delta_smear+degaussw - WRITE(stdout,'(/5x,"smearing = ",f9.5)') degaussw0 - DO iq = 1, nqtotf - WRITE(stdout,'(/5x,"iq = ",i5," coord.: ", 3f9.5, " wt: ", f9.5)') iq, xqf_all(:,iq), wqf_all(1,iq) - WRITE(stdout,'(5x,a)') repeat('-',67) - ! - WRITE(stdout, 102) gamma_nest(iq,ismear) - WRITE(stdout,'(5x,a/)') repeat('-',67) - CALL flush(6) - ! - WRITE( stdout, '(/5x,a,i8,a,i8/)' ) & - 'Number of (k,k+q) pairs on the Fermi surface: ',fermicount, ' out of ', nkqtotf/2 - ! - ENDDO - ! - ENDDO - ! - endif - ! -100 format(5x,'Gaussian Broadening: ',f7.3,' eV, ngauss=',i4) -101 format(5x,'DOS =',f10.6,' states/spin/eV/Unit Cell at Ef=',f10.6,' eV') -102 format(5x,'Nesting function (q)=',e15.6,' [Adimensional]') - ! - end subroutine nesting_fn_k diff --git a/EPW/src/print_ibte.f90 b/EPW/src/print_ibte.f90 new file mode 100644 index 000000000..6107f30a0 --- /dev/null +++ b/EPW/src/print_ibte.f90 @@ -0,0 +1,665 @@ + ! + ! Copyright (C) 2010-2016 Samuel Ponce', Roxana Margine, Carla Verdi, Feliciano Giustino + ! Copyright (C) 2016-2018 Samuel Ponce' + ! + ! This file is distributed under the terms of the GNU General Public + ! License. See the file `LICENSE' in the root directory of the + ! present distribution, or http://www.gnu.org/copyleft.gpl.txt . + ! + ! + !----------------------------------------------------------------------- + SUBROUTINE print_ibte( iqq, iq, totq, ef0, efcb, first_cycle, ind_tot, ind_totcb, & + lrepmatw2, lrepmatw4, lrepmatw5, lrepmatw6 ) + !----------------------------------------------------------------------- + !! + !! This subroutine computes the scattering rate (inv_tau) + !! + !----------------------------------------------------------------------- + USE kinds, ONLY : DP, i4b + USE cell_base, ONLY : omega + USE io_global, ONLY : stdout + USE phcom, ONLY : nmodes + USE epwcom, ONLY : nbndsub, fsthick, eps_acustic, degaussw, & + nstemp, scattering_serta, scattering_0rta, shortrange,& + restart, restart_freq, restart_filq, vme + USE pwcom, ONLY : ef + USE elph2, ONLY : ibndmax, ibndmin, etf, nkqf, nkf, dmef, vmef, wf, wqf, & + epf17, nkqtotf, inv_tau_all, inv_tau_allcb, & + xqf, zi_allvb, zi_allcb, xkf, wkf, dmef, vmef, nqf + USE transportcom, ONLY : transp_temp, lower_bnd + USE constants_epw, ONLY : zero, one, two, pi, ryd2mev, kelvin2eV, ryd2ev, & + eps6, eps10, bohr2ang, ang2cm + USE io_files, ONLY : prefix, diropn, tmp_dir + USE mp, ONLY : mp_barrier, mp_sum, mp_bcast + USE mp_global, ONLY : world_comm, my_pool_id, npool + USE io_global, ONLY : ionode_id + USE io_epw, ONLY : iunepmat, iunepmatcb, iufilibtev_sup, iunrestart, & + iunsparseq, iunsparsek, iunsparsei, iunsparsej, iunsparset, & + iunsparseqcb, iunsparsekcb, iunsparseicb, iunsparsejcb, iunsparsetcb +#if defined(__MPI) + USE parallel_include, ONLY : MPI_OFFSET_KIND, MPI_SEEK_SET, MPI_INTEGER8, & + MPI_DOUBLE_PRECISION, MPI_STATUS_IGNORE, MPI_INTEGER4, & + MPI_MODE_CREATE, MPI_INFO_NULL, MPI_MODE_WRONLY, MPI_OFFSET +#endif + ! + IMPLICIT NONE + ! + LOGICAL, INTENT (INOUT) :: first_cycle + !! Use to determine weather this is the first cycle after restart + INTEGER, INTENT(IN) :: iqq + !! Q-point index from selecq + INTEGER, INTENT(IN) :: iq + !! Q-point index + INTEGER, INTENT(IN) :: totq + !! Total number of q-points in selecq + REAL(KIND=DP), INTENT(IN) :: ef0(nstemp) + !! Fermi level for the temperature itemp + REAL(KIND=DP), INTENT(IN) :: efcb(nstemp) + !! Second Fermi level for the temperature itemp. Could be unused (0). + INTEGER(kind=MPI_OFFSET_KIND), INTENT(INOUT) :: ind_tot + !! Total number of element written to file + INTEGER(kind=MPI_OFFSET_KIND), INTENT(INOUT) :: ind_totcb + !! Total number of element written to file +#if defined(__MPI) + INTEGER (kind=MPI_OFFSET_KIND), INTENT(inout) :: lrepmatw2 + !! Offset for that core + INTEGER (kind=MPI_OFFSET_KIND), INTENT(inout) :: lrepmatw4 + !! Offset for that core + INTEGER (kind=MPI_OFFSET_KIND), INTENT(inout) :: lrepmatw5 + !! Offset for that core + INTEGER (kind=MPI_OFFSET_KIND), INTENT(inout) :: lrepmatw6 + !! Offset for that core +#else + INTEGER (kind=8), INTENT (inout) :: lrepmatw2 + !! Offset for that core + INTEGER (kind=i4b), INTENT (inout) :: lrepmatw4 + !! Offset for that core + INTEGER (kind=8), INTENT (inout) :: lrepmatw5 + !! Offset for that core + INTEGER (kind=i4b), INTENT (inout) :: lrepmatw6 +#endif + ! + ! Local variables + INTEGER :: n + !! Integer for the degenerate average over eigenstates + INTEGER :: ik + !! K-point index + INTEGER :: ikk + !! Odd index to read etf + INTEGER :: ikq + !! Even k+q index to read etf + INTEGER :: ibnd + !! Local band index + INTEGER :: jbnd + !! Local band index + INTEGER :: imode + !! Local mode index + INTEGER :: itemp + !! Index over temperature range + INTEGER :: k_all(npool) +#if defined(__MPI) + INTEGER (kind=MPI_OFFSET_KIND) :: lrepmatw + !! Offset for that core + INTEGER (kind=MPI_OFFSET_KIND) :: lrepmatw3 + !! Offset for that core + INTEGER (kind=MPI_OFFSET_KIND) :: lsize + !! Offset to tell where to start reading the file +#else + INTEGER(kind=8) :: lrepmatw + !! + INTEGER(kind=4) :: lrepmatw3 + !! + INTEGER(kind=8) :: lsize + !! Offset to tell where to start reading the file +#endif + CHARACTER (len=256) :: filint + INTEGER :: ierr + INTEGER :: ind(npool) + INTEGER :: indcb(npool) + INTEGER(kind=i4b) :: sparse_q((ibndmax-ibndmin+1) * (ibndmax-ibndmin+1) * nstemp * nkf ) + INTEGER(kind=i4b) :: sparse_k((ibndmax-ibndmin+1) * (ibndmax-ibndmin+1) * nstemp * nkf ) + INTEGER(kind=i4b) :: sparse_i((ibndmax-ibndmin+1) * (ibndmax-ibndmin+1) * nstemp * nkf ) + INTEGER(kind=i4b) :: sparse_j((ibndmax-ibndmin+1) * (ibndmax-ibndmin+1) * nstemp * nkf ) + INTEGER(kind=i4b) :: sparse_t((ibndmax-ibndmin+1) * (ibndmax-ibndmin+1) * nstemp * nkf ) + INTEGER(kind=i4b) :: sparsecb_q((ibndmax-ibndmin+1) * (ibndmax-ibndmin+1) * nstemp * nkf ) + INTEGER(kind=i4b) :: sparsecb_k((ibndmax-ibndmin+1) * (ibndmax-ibndmin+1) * nstemp * nkf ) + INTEGER(kind=i4b) :: sparsecb_i((ibndmax-ibndmin+1) * (ibndmax-ibndmin+1) * nstemp * nkf ) + INTEGER(kind=i4b) :: sparsecb_j((ibndmax-ibndmin+1) * (ibndmax-ibndmin+1) * nstemp * nkf ) + INTEGER(kind=i4b) :: sparsecb_t((ibndmax-ibndmin+1) * (ibndmax-ibndmin+1) * nstemp * nkf ) + ! + REAL(kind=DP) :: tmp + !! Temporary variable + REAL(kind=DP) :: dfnk + !! Derivative of f_nk with respect to \varepsilon_nk + REAL(kind=DP) :: ekk2 + !! Temporary variable to the eigenenergies for the degenerate average + REAL(KIND=DP) :: ekk + !! Energy relative to Fermi level: $$\varepsilon_{n\mathbf{k}}-\varepsilon_F$$ + REAL(KIND=DP) :: ekq + !! Energy relative to Fermi level: $$\varepsilon_{m\mathbf{k+q}}-\varepsilon_F$$ + REAL(KIND=DP) :: g2 + !! Electron-phonon matrix elements squared (g2 is Ry^2) + REAL(KIND=DP) :: etemp + !! Temperature in Ry (this includes division by kb) + REAL(KIND=DP) :: w0g1 + !! $$ \delta[\varepsilon_{nk} - \varepsilon_{mk+q} + \omega_{q}] $$ + REAL(KIND=DP) :: w0g2 + !! $$ \delta[\varepsilon_{nk} - \varepsilon_{mk+q} - \omega_{q}] $$ + REAL(KIND=DP) :: inv_wq + !! Inverse phonon frequency. Defined for efficiency reasons. + REAL(KIND=DP) :: inv_etemp + !! Invese temperature inv_etemp = 1/etemp. Defined for efficiency reasons. + REAL(KIND=DP) :: g2_tmp + !! Used to set component to 0 if the phonon freq. is too low. This is defined + !! for efficiency reasons as if statement should be avoided in inner-most loops. + REAL(KIND=DP) :: inv_degaussw + !! 1.0/degaussw. Defined for efficiency reasons. + REAL(KIND=DP) :: wq + !! Phonon frequency $$\omega_{q\nu}$$ on the fine grid. + REAL(KIND=DP) :: wgq + !! Bose-Einstein occupation function $$n_{q\nu}$$ + REAL(kind=DP) :: weight + !! Self-energy factor + REAL(KIND=DP) :: fmkq + !! Fermi-Dirac occupation function $$f_{m\mathbf{k+q}}$$ + REAL(KIND=DP) :: vkk(3,ibndmax-ibndmin+1) + !! Electronic velocity $$v_{n\mathbf{k}}$$ + !REAL(kind=DP) :: trans_prob(ibndmax-ibndmin+1, ibndmax-ibndmin+1, nstemp, nkf) + REAL(kind=DP) :: trans_prob( (ibndmax-ibndmin+1) * (ibndmax-ibndmin+1) * nstemp * nkf) + !! Temporary array to store the scattering rates + !REAL(kind=DP) :: trans_probcb(ibndmax-ibndmin+1, ibndmax-ibndmin+1, nstemp, nkf) + REAL(kind=DP) :: trans_probcb( (ibndmax-ibndmin+1)*(ibndmax-ibndmin+1)* nstemp* nkf ) + !! Temporary array to store the scattering rates + REAL(kind=DP) :: zi_tmp(ibndmax-ibndmin+1) + !! Temporary array to store the zi + REAL(KIND=DP), ALLOCATABLE :: inv_tau_all_new (:,:,:) + !! New scattering rates to be merged + REAL(KIND=DP) :: xkf_all(3,nkqtotf/2) + !! k-points coordinate from all cores + REAL(KIND=DP) :: wkf_all(nkqtotf/2) + !! Weights from all the cores + REAL(KIND=DP) :: vkk_all(3,ibndmax-ibndmin+1,nkqtotf/2) + !! Velocities from all the cores + ! + REAL(KIND=DP) :: etf_all(ibndmax-ibndmin+1,nkqtotf/2) + !! Eigen-energies on the fine grid collected from all pools in parallel case + REAL(KIND=DP), EXTERNAL :: DDOT + !! Dot product function + REAL(KIND=DP), EXTERNAL :: efermig + !! Function that returns the Fermi energy + REAL(KIND=DP), EXTERNAL :: wgauss + !! Compute the approximate theta function. Here computes Fermi-Dirac + REAL(KIND=DP), EXTERNAL :: w0gauss + !! The derivative of wgauss: an approximation to the delta function + REAL(kind=DP), PARAMETER :: eps = 1.d-4 + !! Tolerence parameter for the velocity + REAL(kind=DP), PARAMETER :: eps2 = 0.01/ryd2mev + !! Tolerence + REAL(kind=DP) :: carrier_density, fnk, inv_cell + ! + inv_cell = 1.0d0/omega + ! + IF ( iqq == 1 ) THEN + ! + WRITE(stdout,'(/5x,a)') repeat('=',67) + WRITE(stdout,'(5x,"Scattering rate for IBTE")') + WRITE(stdout,'(5x,a/)') repeat('=',67) + WRITE(stdout,'(5x,"restart and restart_freq inputs deactivated (restart point at every q-points).")') + WRITE(stdout,'(5x,"No intermediate mobility will be shown.")') + ! + IF ( fsthick < 1.d3 ) THEN + WRITE(stdout, '(/5x,a,f10.6,a)' ) 'Fermi Surface thickness = ', fsthick * ryd2ev, ' eV' + WRITE(stdout, '(5x,a,f10.6,a)' ) 'This is computed with respect to the fine Fermi level ',ef * ryd2ev, ' eV' + WRITE(stdout, '(5x,a,f10.6,a,f10.6,a)' ) 'Only states between ',(ef-fsthick) * ryd2ev, ' eV and ',& + (ef+fsthick) * ryd2ev, ' eV will be included' + WRITE(stdout,'(5x,a/)') + ENDIF + lrepmatw = 0 + lrepmatw2 = 0 + lrepmatw4 = 0 + lrepmatw5 = 0 + lrepmatw6 = 0 + ! + ENDIF + ! + ! In the case of a restart do not add the first step + IF (first_cycle) THEN + first_cycle = .FALSE. + ELSE + ! + trans_prob(:) = zero + sparse_q(:) = zero + sparse_k(:) = zero + sparse_i(:) = zero + sparse_j(:) = zero + sparse_t(:) = zero + trans_probcb(:) = zero + sparsecb_q(:) = zero + sparsecb_k(:) = zero + sparsecb_i(:) = zero + sparsecb_j(:) = zero + sparsecb_t(:) = zero + + !trans_probcb(:) = zero + etf_all(:,:) = zero + vkk_all(:,:,:) = zero + ! local index for each q-point + ind(:) = 0 + indcb(:) = 0 + ! + ! loop over temperatures + DO itemp = 1, nstemp + xkf_all(:,:) = 0.0d0 + wkf_all(:) = 0.0d0 + ! + etemp = transp_temp(itemp) + ! + ! SP: Define the inverse so that we can efficiently multiply instead of + ! dividing + ! + inv_etemp = 1.0/etemp + inv_degaussw = 1.0/degaussw + ! + DO ik = 1, nkf + ! + ikk = 2 * ik - 1 + ikq = ikk + 1 + ! + ! We are not consistent with ef from ephwann_shuffle but it should not + ! matter if fstick is large enough. + IF ( ( minval ( abs(etf (:, ikk) - ef) ) .lt. fsthick ) .AND. & + ( minval ( abs(etf (:, ikq) - ef) ) .lt. fsthick ) ) THEN + + xkf_all(:, ik+lower_bnd - 1 ) = xkf(:,ikk) + wkf_all(ik+lower_bnd - 1 ) = wkf(ikk) + ! + DO ibnd = 1, ibndmax-ibndmin+1 + ! energy at k (relative to Ef) + ekk = etf (ibndmin-1+ibnd, ikk) - ef0(itemp) + ! + ! This is to know if we need to store the data + ! derivative Fermi distribution + ! (-df_nk/dE_nk) = (f_nk)*(1-f_nk)/ (k_B T) + dfnk = w0gauss( ekk*inv_etemp, -99 )*inv_etemp + ! + DO jbnd = 1, ibndmax-ibndmin+1 + ! + ! energy and fermi occupation at k+q + ekq = etf (ibndmin-1+jbnd, ikq) - ef0(itemp) + fmkq = wgauss( -ekq*inv_etemp, -99) + ! + ! We perform a sum over the modes + tmp = zero + DO imode = 1, nmodes + ! + ! the phonon frequency and bose occupation + wq = wf (imode, iq) + ! + ! SP : Avoid if statement in inner loops + ! the coupling from Gamma acoustic phonons is negligible + IF ( wq .gt. eps_acustic ) THEN + g2_tmp = 1.0 + wgq = wgauss( -wq*inv_etemp, -99) + wgq = wgq / ( one - two * wgq ) + ! SP : Define the inverse for efficiency + inv_wq = 1.0/(two * wq) + ELSE + g2_tmp = 0.0 + wgq = 0.0 + inv_wq = 0.0 + ENDIF + ! + ! here we take into account the zero-point sqrt(hbar/2M\omega) + ! with hbar = 1 and M already contained in the eigenmodes + ! g2 is Ry^2, wkf must already account for the spin factor + ! + ! In case of q=\Gamma, then the short-range = the normal g. We therefore + ! need to treat it like the normal g with abs(g). + IF ( shortrange .AND. ( abs(xqf (1, iq))> eps2 .OR. abs(xqf (2, iq))> eps2 & + .OR. abs(xqf (3, iq))> eps2 )) THEN + ! SP: The abs has to be removed. Indeed the epf17 can be a pure imaginary + ! number, in which case its square will be a negative number. + g2 = REAL( (epf17 (jbnd, ibnd, imode, ik)**two)*inv_wq*g2_tmp, KIND=DP ) + ELSE + g2 = (abs(epf17 (jbnd, ibnd, imode, ik))**two)*inv_wq*g2_tmp + ENDIF + ! + ! delta[E_k - E_k+q + w_q] and delta[E_k - E_k+q - w_q] + w0g1 = w0gauss( (ekk-ekq+wq) * inv_degaussw, 0) * inv_degaussw + w0g2 = w0gauss( (ekk-ekq-wq) * inv_degaussw, 0) * inv_degaussw + ! + ! transition probability + ! (2 pi/hbar) * (k+q-point weight) * g2 * + ! { [f(E_k+q) + n(w_q)] * delta[E_k - E_k+q + w_q] + + ! [1 - f(E_k+q) + n(w_q)] * delta[E_k - E_k+q - w_q] } + ! + ! This is summed over modes + tmp = tmp + pi * wqf(iq) * g2 * ( (fmkq+wgq)*w0g1 + (one-fmkq+wgq)*w0g2 ) + ! + ENDDO !imode + ! Only save the onces that really contribute + IF (ABS(tmp * dfnk) > 1d-40 ) THEN + !IF (ind(my_pool_id+1)<10) print*,'ik ibnd jbnd ',ik, ibnd, jbnd + !IF (ind(my_pool_id+1)<10) print*,'VB ekk ',ekk + !IF (ind(my_pool_id+1)<10) print*,'VB ekq ',ekq + !IF (ind(my_pool_id+1)<10) print*,'VB f ',fmkq + !IF (ind(my_pool_id+1)<10) print*,'VB g1 ',w0g1 + !IF (ind(my_pool_id+1)<10) print*,'VB g2 ',w0g2 + !IF (ind(my_pool_id+1)<10) print*,'VB tmp ',tmp + !IF (ind (my_pool_id+1)==0) print*,tmp + !IF (ind (my_pool_id+1)==0) print*,wqf(iq) + !IF (ind (my_pool_id+1)==0) print*, g2 + !IF (ind (my_pool_id+1)==0) print*, fmkq + !IF (ind (my_pool_id+1)==0) print*, wgq + !IF (ind (my_pool_id+1)==0) print*, w0g1 + !IF (ind (my_pool_id+1)==0) print*, w0g2 + ! + ind (my_pool_id+1) = ind (my_pool_id+1) + 1 + ! + trans_prob( ind(my_pool_id+1) ) = tmp + sparse_q ( ind(my_pool_id+1) ) = iq + sparse_k ( ind(my_pool_id+1) ) = ik+lower_bnd-1 + !print*,'index sp_k ',ind(my_pool_id+1), sparse_k (ind(my_pool_id+1) ) + sparse_i ( ind(my_pool_id+1) ) = ibnd + sparse_j ( ind(my_pool_id+1) ) = jbnd + sparse_t ( ind(my_pool_id+1) ) = itemp + ! IF (ik+lower_bnd-1 == 2) print*,ind (my_pool_id+1)+ind_tot, tmp + ! print*,ind (my_pool_id+1)+ind_tot, iq, ik, ibnd, jbnd, itemp + ! + ENDIF + ! + ENDDO !jbnd + ENDDO ! ibnd + ! + ! In this case we are also computing the scattering rate for another Fermi level position + ! This is used to compute both the electron and hole mobility at the same time. + IF ( ABS(efcb(itemp)) > eps ) THEN + ! + DO ibnd = 1, ibndmax-ibndmin+1 + ! + ! energy at k (relative to Ef) + ekk = etf (ibndmin-1+ibnd, ikk) - efcb(itemp) + ! This is to know if we need to store the data + ! derivative Fermi distribution + ! (-df_nk/dE_nk) = (f_nk)*(1-f_nk)/ (k_B T) + dfnk = w0gauss( ekk*inv_etemp, -99 )*inv_etemp + ! + DO jbnd = 1, ibndmax-ibndmin+1 + ! + ! energy and fermi occupation at k+q + ekq = etf (ibndmin-1+jbnd, ikq) - efcb(itemp) + fmkq = wgauss( -ekq*inv_etemp, -99) + ! + tmp = zero + DO imode = 1, nmodes + ! + ! the phonon frequency and bose occupation + wq = wf (imode, iq) + ! + ! SP : Avoid if statement in inner loops + ! the coupling from Gamma acoustic phonons is negligible + IF ( wq .gt. eps_acustic ) THEN + g2_tmp = 1.0 + wgq = wgauss( -wq*inv_etemp, -99) + wgq = wgq / ( one - two * wgq ) + ! SP : Define the inverse for efficiency + inv_wq = 1.0/(two * wq) + ELSE + g2_tmp = 0.0 + wgq = 0.0 + inv_wq = 0.0 + ENDIF + ! + ! here we take into account the zero-point sqrt(hbar/2M\omega) + ! with hbar = 1 and M already contained in the eigenmodes + ! g2 is Ry^2, wkf must already account for the spin factor + ! + ! In case of q=\Gamma, then the short-range = the normal g. We therefore + ! need to treat it like the normal g with abs(g). + IF ( shortrange .AND. ( abs(xqf (1, iq))> eps2 .OR. abs(xqf (2, iq))> eps2 & + .OR. abs(xqf (3, iq))> eps2 )) THEN + ! SP: The abs has to be removed. Indeed the epf17 can be a pure imaginary + ! number, in which case its square will be a negative number. + g2 = REAL( (epf17 (jbnd, ibnd, imode, ik)**two)*inv_wq*g2_tmp, KIND=DP) + ELSE + g2 = (abs(epf17 (jbnd, ibnd, imode, ik))**two)*inv_wq*g2_tmp + ENDIF + ! + ! delta[E_k - E_k+q + w_q] and delta[E_k - E_k+q - w_q] + w0g1 = w0gauss( (ekk-ekq+wq) * inv_degaussw, 0) * inv_degaussw + w0g2 = w0gauss( (ekk-ekq-wq) * inv_degaussw, 0) * inv_degaussw + ! + ! transition probability + ! (2 pi/hbar) * (k+q-point weight) * g2 * + ! { [f(E_k+q) + n(w_q)] * delta[E_k - E_k+q + w_q] + + ! [1 - f(E_k+q) + n(w_q)] * delta[E_k - E_k+q - w_q] } + ! + ! This is summed over modes + tmp = tmp + pi * wqf(iq) * g2 * ( (fmkq+wgq)*w0g1 + (one-fmkq+wgq)*w0g2 ) + ! + ENDDO ! imode + ! + ! Only save the onces that really contribute + IF (ABS(tmp * dfnk) > 1d-40 ) THEN + indcb (my_pool_id+1) = indcb (my_pool_id+1) + 1 + ! + trans_probcb ( indcb(my_pool_id+1) ) = tmp + sparsecb_q ( indcb(my_pool_id+1) ) = iq + sparsecb_k ( indcb(my_pool_id+1) ) = ik+lower_bnd-1 + sparsecb_i ( indcb(my_pool_id+1) ) = ibnd + sparsecb_j ( indcb(my_pool_id+1) ) = jbnd + sparsecb_t ( indcb(my_pool_id+1) ) = itemp + ! + ENDIF + + ! + ENDDO !jbnd + ! + ENDDO !ibnd + ! + ENDIF ! ABS(efcb) < eps + ! + !print*,'trans_probcb(jbnd,ibnd,itemp,k_all(my_pool_id+1)) ',trans_probcb(1,1,1,k_all(my_pool_id+1)) + ENDIF ! endif fsthick + ! + ENDDO ! end loop on k + ENDDO ! itemp + ! If the q-point is taken, write on file + CALL mp_sum( ind, world_comm ) + CALL mp_sum( indcb, world_comm ) + ! + IF ( sum(ind) > 0 ) THEN + ! + IF ( my_pool_id == 0 ) ind_tot = ind_tot + SUM(ind) + !CALL mp_bcast (ind_tot, ionode_id, world_comm) + CALL MPI_BCAST( ind_tot, 1, MPI_OFFSET, ionode_id, world_comm, ierr) +! Can be uncommented +! WRITE(stdout,'(a,i9,E22.8)') ' Total number of element written ',ind_tot + ! + ! Size of what we write + lsize = INT( ind(my_pool_id+1), kind = MPI_OFFSET_KIND ) + + ! Offset where we need to start writing (we increment for each q-points) + lrepmatw = lrepmatw2 + & + INT( SUM( ind(1:my_pool_id+1)) - ind(my_pool_id+1), kind = MPI_OFFSET_KIND ) * 8_MPI_OFFSET_KIND + lrepmatw3 = lrepmatw4 + & + INT( SUM( ind(1:my_pool_id+1)) - ind(my_pool_id+1), kind = MPI_OFFSET_KIND ) * 4_MPI_OFFSET_KIND + ! + CALL MPI_FILE_SEEK(iunepmat, lrepmatw,MPI_SEEK_SET,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_SEEK',1 ) + CALL MPI_FILE_WRITE(iunepmat, trans_prob, lsize, MPI_DOUBLE_PRECISION,MPI_STATUS_IGNORE,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_WRITE',1 ) + ! + CALL MPI_FILE_SEEK (iunsparseq, lrepmatw3,MPI_SEEK_SET,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_SEEK',1 ) + CALL MPI_FILE_WRITE(iunsparseq, sparse_q, lsize, MPI_INTEGER4,MPI_STATUS_IGNORE,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_WRITE',1 ) + ! + CALL MPI_FILE_SEEK (iunsparsek, lrepmatw3,MPI_SEEK_SET,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_SEEK',1 ) + CALL MPI_FILE_WRITE(iunsparsek, sparse_k, lsize, MPI_INTEGER4,MPI_STATUS_IGNORE,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_WRITE',1 ) + ! + CALL MPI_FILE_SEEK (iunsparsei, lrepmatw3,MPI_SEEK_SET,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_SEEK',1 ) + CALL MPI_FILE_WRITE(iunsparsei, sparse_i, lsize, MPI_INTEGER4,MPI_STATUS_IGNORE,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_WRITE',1 ) + ! + CALL MPI_FILE_SEEK (iunsparsej, lrepmatw3,MPI_SEEK_SET,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_SEEK',1 ) + CALL MPI_FILE_WRITE(iunsparsej, sparse_j, lsize, MPI_INTEGER4,MPI_STATUS_IGNORE,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_WRITE',1 ) + ! + CALL MPI_FILE_SEEK (iunsparset, lrepmatw3,MPI_SEEK_SET,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_SEEK',1 ) + CALL MPI_FILE_WRITE(iunsparset, sparse_t, lsize, MPI_INTEGER4,MPI_STATUS_IGNORE,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_WRITE',1 ) + ! + ! Offset for the next q iteration + lrepmatw2 = lrepmatw2 + INT( SUM( ind(:) ), kind = MPI_OFFSET_KIND ) * 8_MPI_OFFSET_KIND + lrepmatw4 = lrepmatw4 + INT( SUM( ind(:) ), kind = MPI_OFFSET_KIND ) * 4_MPI_OFFSET_KIND + ! + ! now write in the support file + CALL mp_sum(xkf_all, world_comm) + CALL mp_sum(wkf_all, world_comm) + ! + ENDIF + IF ( sum(indcb) > 0 ) THEN + ! + IF ( my_pool_id == 0 ) ind_totcb = ind_totcb + SUM(indcb) + !CALL mp_bcast (ind_totcb, ionode_id, world_comm) + CALL MPI_BCAST( ind_totcb, 1, MPI_OFFSET, ionode_id, world_comm, ierr) +! WRITE(stdout,'(a,i9,E22.8)') ' Total number of element written in electron ',ind_totcb + ! + ! Size of what we write + lsize = INT( indcb(my_pool_id+1), kind = MPI_OFFSET_KIND ) + + ! Offset where we need to start writing (we increment for each q-points) + lrepmatw = lrepmatw5 + & + INT( SUM( indcb(1:my_pool_id+1)) - indcb(my_pool_id+1), kind = MPI_OFFSET_KIND ) * 8_MPI_OFFSET_KIND + lrepmatw3 = lrepmatw6 + & + INT( SUM( indcb(1:my_pool_id+1)) - indcb(my_pool_id+1), kind = MPI_OFFSET_KIND ) * 4_MPI_OFFSET_KIND + ! + CALL MPI_FILE_SEEK(iunepmatcb, lrepmatw,MPI_SEEK_SET,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_SEEK',1 ) + CALL MPI_FILE_WRITE(iunepmatcb, trans_probcb, lsize, MPI_DOUBLE_PRECISION,MPI_STATUS_IGNORE,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_WRITE',1 ) + ! + CALL MPI_FILE_SEEK (iunsparseqcb, lrepmatw3,MPI_SEEK_SET,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_SEEK',1 ) + CALL MPI_FILE_WRITE(iunsparseqcb, sparsecb_q, lsize, MPI_INTEGER4,MPI_STATUS_IGNORE,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_WRITE',1 ) + ! + CALL MPI_FILE_SEEK (iunsparsekcb, lrepmatw3,MPI_SEEK_SET,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_SEEK',1 ) + CALL MPI_FILE_WRITE(iunsparsekcb, sparsecb_k, lsize, MPI_INTEGER4,MPI_STATUS_IGNORE,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_WRITE',1 ) + ! + CALL MPI_FILE_SEEK (iunsparseicb, lrepmatw3,MPI_SEEK_SET,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_SEEK',1 ) + CALL MPI_FILE_WRITE(iunsparseicb, sparsecb_i, lsize, MPI_INTEGER4,MPI_STATUS_IGNORE,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_WRITE',1 ) + ! + CALL MPI_FILE_SEEK (iunsparsejcb, lrepmatw3,MPI_SEEK_SET,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_SEEK',1 ) + CALL MPI_FILE_WRITE(iunsparsejcb, sparsecb_j, lsize, MPI_INTEGER4,MPI_STATUS_IGNORE,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_WRITE',1 ) + ! + CALL MPI_FILE_SEEK (iunsparsetcb, lrepmatw3,MPI_SEEK_SET,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_SEEK',1 ) + CALL MPI_FILE_WRITE(iunsparsetcb, sparsecb_t, lsize, MPI_INTEGER4,MPI_STATUS_IGNORE,ierr) + IF( ierr /= 0 ) CALL errore( 'print_ibte', 'error in MPI_FILE_WRITE',1 ) + ! + ! Offset for the next q iteration + lrepmatw5 = lrepmatw5 + INT( SUM( indcb(:) ), kind = MPI_OFFSET_KIND ) * 8_MPI_OFFSET_KIND + lrepmatw6 = lrepmatw6 + INT( SUM( indcb(:) ), kind = MPI_OFFSET_KIND ) * 4_MPI_OFFSET_KIND + ! + ENDIF ! indcb + ! + ! Save to file restart information in formatted way for possible restart + IF (my_pool_id == 0) THEN + OPEN(unit=iunrestart,file='restart_ibte.fmt') + WRITE (iunrestart,*) iqq + WRITE (iunrestart,*) ind_tot + WRITE (iunrestart,*) ind_totcb + WRITE (iunrestart,*) lrepmatw2 + WRITE (iunrestart,*) lrepmatw4 + WRITE (iunrestart,*) lrepmatw5 + WRITE (iunrestart,*) lrepmatw6 + CLOSE(iunrestart) + ENDIF + ! + ENDIF ! first_cycle + ! + IF ( iqq == totq ) THEN + wkf_all(:) = zero + ! Computes the k-velocity + DO ik = 1, nkf + ! + ikk = 2 * ik - 1 + ! + wkf_all( ik+lower_bnd -1 ) = wkf(ikk) + ! + DO ibnd = 1, ibndmax-ibndmin+1 + IF ( vme ) THEN + vkk_all(:, ibnd, ik + lower_bnd - 1) = REAL (vmef (:, ibndmin-1+ibnd, ibndmin-1+ibnd, ikk)) + ELSE + vkk_all(:,ibnd, ik + lower_bnd -1 ) = 2.0 * REAL (dmef (:, ibndmin-1+ibnd, ibndmin-1+ibnd, ikk)) + ENDIF + etf_all(ibnd, ik+lower_bnd-1) = etf(ibndmin-1+ibnd, ikk) + ENDDO + ENDDO + CALL mp_sum ( vkk_all, world_comm ) + CALL mp_sum ( etf_all, world_comm ) + CALL mp_sum ( wkf_all, world_comm ) + ! + IF ( my_pool_id == 0 ) THEN + + ! Now write total number of q-point inside and k-velocity + ! + OPEN(iufilibtev_sup,file='IBTEvel_sup.fmt', form='formatted') + WRITE(iufilibtev_sup,'(a)') '# Number of elements in hole and electrons ' + WRITE(iufilibtev_sup,'(2i16)') ind_tot, ind_totcb + WRITE(iufilibtev_sup,'(a)') '# itemp ef0 efcb' + DO itemp=1, nstemp + WRITE(iufilibtev_sup,'(i8,2E22.12)') itemp, ef0(itemp), efcb(itemp) + ENDDO + WRITE(iufilibtev_sup,'(a)') '# ik ibnd velocity (x,y,z) eig weight ' + DO ik = 1, nkqtotf/2 + DO ibnd = 1, ibndmax-ibndmin+1 + WRITE(iufilibtev_sup,'(i8,i6,5E22.12)') ik, ibnd, vkk_all(:,ibnd,ik), etf_all(ibnd, ik), wkf_all(ik) + ENDDO + ENDDO + CLOSE(iufilibtev_sup) + ! + ENDIF ! master + ! + ! Now print the carrier density for checking + DO itemp=1, nstemp + etemp = transp_temp(itemp) + carrier_density = 0.0 + ! + DO ik = 1, nkf + DO ibnd = 1, ibndmax-ibndmin+1 + ! This selects only valence bands for hole conduction + IF (etf_all (ibnd, ik+lower_bnd-1 ) < ef0(itemp) ) THEN + ! energy at k (relative to Ef) + ekk = etf_all (ibnd, ik+lower_bnd-1 ) - ef0(itemp) + fnk = wgauss( -ekk / etemp, -99) + ! The wkf(ikk) already include a factor 2 + carrier_density = carrier_density + wkf_all(ik+lower_bnd-1 ) * (1.0d0 - fnk ) + ENDIF + ENDDO + ENDDO + CALL mp_sum( carrier_density, world_comm ) + carrier_density = carrier_density * inv_cell * ( bohr2ang * ang2cm)**(-3) + WRITE(stdout,'(5x, 1f8.3, 1f12.4, 1E19.6)') etemp *ryd2ev/kelvin2eV, & + ef0(itemp)*ryd2ev, carrier_density + ENDDO + ! + ENDIF ! iqq + ! + RETURN + ! + END SUBROUTINE print_ibte + !----------------------------------------------------------------------- diff --git a/EPW/src/printing.f90 b/EPW/src/printing.f90 index c0fddb60a..2e107838e 100644 --- a/EPW/src/printing.f90 +++ b/EPW/src/printing.f90 @@ -34,6 +34,7 @@ USE mp_global, ONLY : inter_pool_comm USE mp_world, ONLY : mpime USE io_global, ONLY : ionode_id + USE division, ONLY : fkbounds ! implicit none ! @@ -248,10 +249,10 @@ ! ! !----------------------------------------------------------------------- - SUBROUTINE print_serta( F_SERTA, BZtoIBZ, s_BZtoIBZ, vkk_all, etf_all, wkf_all, ef0) + SUBROUTINE print_serta_sym( F_SERTA, BZtoIBZ, s_BZtoIBZ, vkk_all, etf_all, wkf_all, ef0) !----------------------------------------------------------------------- !! - !! This subroutine prints the mobility + !! This subroutine prints the SERTA mobility using k-point symmetry. !! !----------------------------------------------------------------------- USE kinds, ONLY : DP @@ -348,7 +349,6 @@ !! Compute the approximate theta function. Here computes Fermi-Dirac REAL(KIND=DP), EXTERNAL :: w0gauss !! The derivative of wgauss: an approximation to the delta function - ! inv_cell = 1.0d0/omega ! @@ -579,16 +579,272 @@ ! ENDIF + RETURN + ! + !----------------------------------------------------------------------- + END SUBROUTINE print_serta_sym + !----------------------------------------------------------------------- + ! + !----------------------------------------------------------------------- + SUBROUTINE print_serta( F_SERTA, vkk_all, etf_all, wkf_all, ef0) + !----------------------------------------------------------------------- + !! + !! This subroutine prints the SERTA mobility + !! + !----------------------------------------------------------------------- + USE kinds, ONLY : DP + USE io_global, ONLY : stdout + USE cell_base, ONLY : at, omega, bg + USE epwcom, ONLY : int_mob, ncarrier, nstemp, & + nkf1, nkf2, nkf3 + USE elph2, ONLY : nkf, ibndmax, ibndmin, nkqtotf + USE transportcom, ONLY : lower_bnd, transp_temp + USE constants_epw, ONLY : zero, two, pi, kelvin2eV, ryd2ev, eps10, & + electron_SI, bohr2ang, ang2cm, hbarJ + USE noncollin_module, ONLY : noncolin + USE mp_global, ONLY : world_comm, my_pool_id + USE mp, ONLY : mp_sum + ! + IMPLICIT NONE + ! + REAL(kind=DP), INTENT(in) :: F_SERTA(3, ibndmax-ibndmin+1, nkqtotf/2, nstemp) + !! SERTA solution + REAL(KIND=DP), INTENT(IN) :: vkk_all(3,ibndmax-ibndmin+1,nkqtotf/2) + !! Velocity + REAL(KIND=DP), INTENT(IN) :: etf_all(ibndmax-ibndmin+1,nkqtotf/2) + !! Eigenenergies of k + REAL(KIND=DP), INTENT(IN) :: wkf_all(nkqtotf/2) + !! Weight of k + REAL(KIND=DP), INTENT(IN) :: ef0(nstemp) + !! The Fermi level + + ! Local variables + INTEGER :: itemp + !! temperature index + INTEGER :: ik + !! k-point index + INTEGER :: ibnd + !! band index + INTEGER :: ij + !! Combined x,y,z index + INTEGER :: i,j + !! Cartesian index + ! + REAL(KIND=DP) :: etemp + !! Temperature in Ry (this includes division by kb) + REAL(KIND=DP) :: tdf_sigma(9) + !! Transport distribution function + REAL(KIND=DP) :: Sigma(9,nstemp) + !! Electrical conductivity + REAL(KIND=DP) :: ekk + !! Energy relative to Fermi level: $$\varepsilon_{n\mathbf{k}}-\varepsilon_F$$ + REAL(KIND=DP) :: dfnk + !! Derivative Fermi distribution $$-df_{nk}/dE_{nk}$$ + REAL(KIND=DP) :: carrier_density + !! Carrier density [nb of carrier per unit cell] + REAL(KIND=DP) :: fnk + !! Fermi-Dirac occupation function + REAL(KIND=DP) :: mobility + !! Sum of the diagonalized mobilities [cm^2/Vs] + REAL(KIND=DP) :: mobility_xx + !! Mobility along the xx axis after diagonalization [cm^2/Vs] + REAL(KIND=DP) :: mobility_yy + !! Mobility along the yy axis after diagonalization [cm^2/Vs] + REAL(KIND=DP) :: mobility_zz + !! Mobility along the zz axis after diagonalization [cm^2/Vs] + REAL(KIND=DP) :: sigma_up(3,3) + !! Conductivity matrix in upper-triangle + REAL(KIND=DP) :: sigma_eig(3) + !! Eigenvalues from the diagonalized conductivity matrix + REAL(KIND=DP) :: sigma_vect(3,3) + !! Eigenvectors from the diagonalized conductivity matrix + REAL(KIND=DP) :: inv_cell + !! Inverse of the volume in [Bohr^{-3}] + REAL(KIND=DP), EXTERNAL :: wgauss + !! Compute the approximate theta function. Here computes Fermi-Dirac + REAL(KIND=DP), EXTERNAL :: w0gauss + !! The derivative of wgauss: an approximation to the delta function + + ! + inv_cell = 1.0d0/omega + ! + ! Hole + IF (ncarrier < -1E5) THEN + Sigma(:,:) = zero + ! + WRITE(stdout,'(/5x,a)') repeat('=',67) + WRITE(stdout,'(5x,"Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs]")') + WRITE(stdout,'(5x,a/)') repeat('=',67) + DO itemp=1, nstemp + etemp = transp_temp(itemp) + DO ik=1, nkqtotf/2 + DO ibnd = 1, ibndmax-ibndmin+1 + IF (etf_all (ibnd, ik) < ef0(itemp) ) THEN + tdf_sigma(:) = zero + ! + ij = 0 + DO j = 1, 3 + DO i = 1, 3 + ij = ij + 1 + tdf_sigma(ij) = vkk_all(i, ibnd, ik) * F_SERTA(j, ibnd, ik, itemp) * wkf_all(ik) + ENDDO + ENDDO + ! + ! energy at k (relative to Ef) + ekk = etf_all (ibnd, ik ) - ef0(itemp) + ! + ! derivative Fermi distribution + ! (-df_nk/dE_nk) = (f_nk)*(1-f_nk)/ (k_B T) + dfnk = w0gauss( ekk / etemp, -99 ) / etemp + ! + ! electrical conductivity + Sigma(:,itemp) = Sigma(:,itemp) + dfnk * tdf_sigma(:) + ! + ENDIF ! if below Fermi level + ENDDO ! ibnd + ENDDO ! ik + ENDDO ! itemp + ! + DO itemp=1, nstemp + etemp = transp_temp(itemp) + carrier_density = 0.0 + ! + DO ik = 1, nkqtotf/2 + DO ibnd = 1, ibndmax-ibndmin+1 + ! This selects only valence bands for hole conduction + IF (etf_all (ibnd, ik ) < ef0(itemp) ) THEN + ! energy at k (relative to Ef) + ekk = etf_all (ibnd, ik ) - ef0(itemp) + fnk = wgauss( -ekk / etemp, -99) + ! The wkf(ikk) already include a factor 2 + carrier_density = carrier_density + wkf_all(ik ) * (1.0d0 - fnk ) + ENDIF + ENDDO + ENDDO + ! + sigma_up(:,:) = zero + sigma_up(1,1) = Sigma(1,itemp) + sigma_up(1,2) = Sigma(2,itemp) + sigma_up(1,3) = Sigma(3,itemp) + sigma_up(2,1) = Sigma(4,itemp) + sigma_up(2,2) = Sigma(5,itemp) + sigma_up(2,3) = Sigma(6,itemp) + sigma_up(3,1) = Sigma(7,itemp) + sigma_up(3,2) = Sigma(8,itemp) + sigma_up(3,3) = Sigma(9,itemp) + ! + ! Diagonalize the conductivity matrix + CALL rdiagh(3,sigma_up,3,sigma_eig,sigma_vect) + ! + mobility_xx = ( sigma_eig(1) * electron_SI * ( bohr2ang * ang2cm)**2) /( carrier_density * hbarJ) + mobility_yy = ( sigma_eig(2) * electron_SI * ( bohr2ang * ang2cm)**2) /( carrier_density * hbarJ) + mobility_zz = ( sigma_eig(3) * electron_SI * ( bohr2ang * ang2cm)**2) /( carrier_density * hbarJ) + mobility = (mobility_xx+mobility_yy+mobility_zz)/3 + ! carrier_density in cm^-1 + carrier_density = carrier_density * inv_cell * ( bohr2ang * ang2cm)**(-3) + WRITE(stdout,'(5x, 1f8.3, 1f12.4, 1E19.6, 1E19.6, a)') etemp * ryd2ev/kelvin2eV, & + ef0(itemp)*ryd2ev, carrier_density, mobility_xx, ' x-axis' + WRITE(stdout,'(45x, 1E18.6, a)') mobility_yy, ' y-axis' + WRITE(stdout,'(45x, 1E18.6, a)') mobility_zz, ' z-axis' + WRITE(stdout,'(45x, 1E18.6, a)') mobility, ' avg' + ENDDO + ! + ENDIF + ! + ! Now electron mobility + IF (ncarrier > 1E5) THEN + ! Needed because of residual values from the hole above + Sigma(:,:) = zero + ! + WRITE(stdout,'(/5x,a)') repeat('=',67) + WRITE(stdout,'(5x,"Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs]")') + WRITE(stdout,'(5x,a/)') repeat('=',67) + DO itemp=1, nstemp + etemp = transp_temp(itemp) + DO ik=1, nkqtotf/2 + DO ibnd = 1, ibndmax-ibndmin+1 + IF (etf_all (ibnd, ik) > ef0(itemp) ) THEN + tdf_sigma(:) = zero + ij = 0 + DO j = 1, 3 + DO i = 1, 3 + ij = ij + 1 + tdf_sigma(ij) = vkk_all(i, ibnd, ik) * F_SERTA(j, ibnd, ik, itemp) * wkf_all(ik) + ENDDO + ENDDO + ! + ! energy at k (relative to Ef) + ekk = etf_all (ibnd, ik) - ef0(itemp) + ! + ! derivative Fermi distribution + ! (-df_nk/dE_nk) = (f_nk)*(1-f_nk)/ (k_B T) + dfnk = w0gauss( ekk / etemp, -99 ) / etemp + ! + ! electrical conductivity + Sigma(:,itemp) = Sigma(:,itemp) + dfnk * tdf_sigma(:) + ! + ENDIF ! if below Fermi level + ENDDO ! ibnd + ENDDO ! ik + ENDDO ! itemp + !CALL mp_sum( Sigma(:,:), world_comm ) + DO itemp=1, nstemp + etemp = transp_temp(itemp) + carrier_density = 0.0 + ! + DO ik = 1, nkqtotf/2 + DO ibnd = 1, ibndmax-ibndmin+1 + ! This selects only valence bands for electron conduction + IF (etf_all (ibnd, ik) > ef0(itemp) ) THEN + ! energy at k (relative to Ef) + ekk = etf_all (ibnd, ik) - ef0(itemp) + fnk = wgauss( -ekk / etemp, -99) + ! The wkf(ikk) already include a factor 2 + carrier_density = carrier_density + wkf_all(ik) * fnk + ENDIF + ENDDO + ENDDO + !CALL mp_sum( carrier_density, world_comm ) + ! + sigma_up(:,:) = zero + sigma_up(1,1) = Sigma(1,itemp) + sigma_up(1,2) = Sigma(2,itemp) + sigma_up(1,3) = Sigma(3,itemp) + sigma_up(2,1) = Sigma(4,itemp) + sigma_up(2,2) = Sigma(5,itemp) + sigma_up(2,3) = Sigma(6,itemp) + sigma_up(3,1) = Sigma(7,itemp) + sigma_up(3,2) = Sigma(8,itemp) + sigma_up(3,3) = Sigma(9,itemp) + ! + ! Diagonalize the conductivity matrix + CALL rdiagh(3,sigma_up,3,sigma_eig,sigma_vect) + ! + mobility_xx = ( sigma_eig(1) * electron_SI * ( bohr2ang * ang2cm)**2) /( carrier_density * hbarJ) + mobility_yy = ( sigma_eig(2) * electron_SI * ( bohr2ang * ang2cm)**2) /( carrier_density * hbarJ) + mobility_zz = ( sigma_eig(3) * electron_SI * ( bohr2ang * ang2cm)**2) /( carrier_density * hbarJ) + mobility = (mobility_xx+mobility_yy+mobility_zz)/3 + ! carrier_density in cm^-1 + carrier_density = carrier_density * inv_cell * ( bohr2ang * ang2cm)**(-3) + WRITE(stdout,'(5x, 1f8.3, 1f12.4, 1E19.6, 1E19.6, a)') etemp * ryd2ev/kelvin2eV, & + ef0(itemp)*ryd2ev, carrier_density, mobility_xx, ' x-axis' + WRITE(stdout,'(45x, 1E18.6, a)') mobility_yy, ' y-axis' + WRITE(stdout,'(45x, 1E18.6, a)') mobility_zz, ' z-axis' + WRITE(stdout,'(45x, 1E18.6, a)') mobility, ' avg' + ENDDO + ! + ENDIF + RETURN ! END SUBROUTINE print_serta !----------------------------------------------------------------------- ! !----------------------------------------------------------------------- - SUBROUTINE print_mob( F_out, BZtoIBZ, s_BZtoIBZ, vkk_all, etf_all, wkf_all, ef0, av_mob) + SUBROUTINE print_mob_sym( F_out, BZtoIBZ, s_BZtoIBZ, vkk_all, etf_all, wkf_all, ef0, av_mob) !----------------------------------------------------------------------- !! - !! This subroutine prints the mobility ( electron or hole ) + !! This subroutine prints the mobility using k-point symmetry ( electron or hole ) !! !----------------------------------------------------------------------- USE kinds, ONLY : DP @@ -912,6 +1168,265 @@ ! RETURN ! + !----------------------------------------------------------------------- + END SUBROUTINE print_mob_sym + !----------------------------------------------------------------------- + ! + !----------------------------------------------------------------------- + SUBROUTINE print_mob( F_out, vkk_all, etf_all, wkf_all, ef0, av_mob) + !----------------------------------------------------------------------- + !! + !! This subroutine prints the mobility ( electron or hole ) + !! + !----------------------------------------------------------------------- + USE kinds, ONLY : DP + USE io_global, ONLY : stdout + USE cell_base, ONLY : at, omega, bg + USE epwcom, ONLY : int_mob, ncarrier, nstemp, & + nkf1, nkf2, nkf3 + USE elph2, ONLY : nkf, ibndmax, ibndmin, nkqtotf + USE transportcom, ONLY : lower_bnd, transp_temp + USE constants_epw, ONLY : zero, two, pi, kelvin2eV, ryd2ev, eps10, & + electron_SI, bohr2ang, ang2cm, hbarJ + USE noncollin_module, ONLY : noncolin + USE mp_global, ONLY : world_comm + USE mp, ONLY : mp_sum + ! + IMPLICIT NONE + ! + REAL(kind=DP), INTENT(IN) :: F_out(3, ibndmax-ibndmin+1, nkqtotf/2, nstemp) + !! SERTA solution + REAL(KIND=DP), INTENT(IN) :: vkk_all(3,ibndmax-ibndmin+1,nkqtotf/2) + !! Velocity + REAL(KIND=DP), INTENT(IN) :: etf_all(ibndmax-ibndmin+1,nkqtotf/2) + !! Eigenenergies of k + REAL(KIND=DP), INTENT(IN) :: wkf_all(nkqtotf/2) + !! Weight of k + REAL(KIND=DP), INTENT(IN) :: ef0(nstemp) + !! The Fermi level + REAL(KIND=DP), INTENT(INOUT) :: av_mob(nstemp) + !! Maximum error for all temperature + + ! Local variables + INTEGER :: itemp + !! temperature index + INTEGER :: ik + !! k-point index + INTEGER :: ibnd + !! band index + INTEGER :: nb + !! Number of points equivalent by sym from BZ to IBTZ + INTEGER :: ij + !! Combined x,y,z index + INTEGER :: i,j + !! Cartesian index + ! + REAL(KIND=DP) :: etemp + !! Temperature in Ry (this includes division by kb) + REAL(KIND=DP) :: tdf_sigma(9) + !! Transport distribution function + REAL(KIND=DP) :: Sigma(9,nstemp) + !! Electrical conductivity + REAL(KIND=DP) :: ekk + !! Energy relative to Fermi level: $$\varepsilon_{n\mathbf{k}}-\varepsilon_F$$ + REAL(KIND=DP) :: dfnk + !! Derivative Fermi distribution $$-df_{nk}/dE_{nk}$$ + REAL(KIND=DP) :: carrier_density + !! Carrier density [nb of carrier per unit cell] + REAL(KIND=DP) :: fnk + !! Fermi-Dirac occupation function + REAL(KIND=DP) :: mobility + !! Sum of the diagonalized mobilities [cm^2/Vs] + REAL(KIND=DP) :: mobility_xx + !! Mobility along the xx axis after diagonalization [cm^2/Vs] + REAL(KIND=DP) :: mobility_yy + !! Mobility along the yy axis after diagonalization [cm^2/Vs] + REAL(KIND=DP) :: mobility_zz + !! Mobility along the zz axis after diagonalization [cm^2/Vs] + REAL(KIND=DP) :: sigma_up(3,3) + !! Conductivity matrix in upper-triangle + REAL(KIND=DP) :: sigma_eig(3) + !! Eigenvalues from the diagonalized conductivity matrix + REAL(KIND=DP) :: sigma_vect(3,3) + !! Eigenvectors from the diagonalized conductivity matrix + REAL(KIND=DP) :: inv_cell + !! Inverse of the volume in [Bohr^{-3}] + REAL(KIND=DP), EXTERNAL :: wgauss + !! Compute the approximate theta function. Here computes Fermi-Dirac + REAL(KIND=DP), EXTERNAL :: w0gauss + !! The derivative of wgauss: an approximation to the delta function + + ! + inv_cell = 1.0d0/omega + ! + IF (ncarrier < -1E5) THEN ! If true print hole + Sigma(:,:) = zero + ! + WRITE(stdout,'(/5x,a)') repeat('=',67) + WRITE(stdout,'(5x,"Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs]")') + WRITE(stdout,'(5x,a/)') repeat('=',67) + DO itemp=1, nstemp + etemp = transp_temp(itemp) + DO ik=1, nkqtotf/2 + DO ibnd = 1, ibndmax-ibndmin+1 + IF (etf_all (ibnd, ik) < ef0(itemp) ) THEN + tdf_sigma(:) = zero + ij = 0 + DO j = 1, 3 + DO i = 1, 3 + ij = ij + 1 + tdf_sigma(ij) = vkk_all(i, ibnd, ik) * F_out(j, ibnd, ik, itemp) * wkf_all(ik) + ENDDO + ENDDO + ! + ! energy at k (relative to Ef) + ekk = etf_all (ibnd, ik) - ef0(itemp) + ! + ! derivative Fermi distribution + ! (-df_nk/dE_nk) = (f_nk)*(1-f_nk)/ (k_B T) + dfnk = w0gauss( ekk / etemp, -99 ) / etemp + ! + ! electrical conductivity + Sigma(:,itemp) = Sigma(:,itemp) + dfnk * tdf_sigma(:) + ! + ENDIF ! if below Fermi level + ENDDO ! ibnd + ENDDO ! ik + ENDDO ! itemp + ! + DO itemp=1, nstemp + etemp = transp_temp(itemp) + carrier_density = 0.0 + ! + DO ik = 1, nkqtotf/2 + DO ibnd = 1, ibndmax-ibndmin+1 + ! This selects only valence bands for hole conduction + IF (etf_all (ibnd, ik) < ef0(itemp) ) THEN + ! energy at k (relative to Ef) + ekk = etf_all (ibnd, ik) - ef0(itemp) + fnk = wgauss( -ekk / etemp, -99) + ! The wkf(ikk) already include a factor 2 + carrier_density = carrier_density + wkf_all(ik) * (1.0d0 - fnk ) + ENDIF + ENDDO + ENDDO + ! + sigma_up(:,:) = zero + sigma_up(1,1) = Sigma(1,itemp) + sigma_up(1,2) = Sigma(2,itemp) + sigma_up(1,3) = Sigma(3,itemp) + sigma_up(2,1) = Sigma(4,itemp) + sigma_up(2,2) = Sigma(5,itemp) + sigma_up(2,3) = Sigma(6,itemp) + sigma_up(3,1) = Sigma(7,itemp) + sigma_up(3,2) = Sigma(8,itemp) + sigma_up(3,3) = Sigma(9,itemp) + ! + ! Diagonalize the conductivity matrix + CALL rdiagh(3,sigma_up,3,sigma_eig,sigma_vect) + ! + mobility_xx = ( sigma_eig(1) * electron_SI * ( bohr2ang * ang2cm)**2) /( carrier_density * hbarJ) + mobility_yy = ( sigma_eig(2) * electron_SI * ( bohr2ang * ang2cm)**2) /( carrier_density * hbarJ) + mobility_zz = ( sigma_eig(3) * electron_SI * ( bohr2ang * ang2cm)**2) /( carrier_density * hbarJ) + mobility = (mobility_xx+mobility_yy+mobility_zz)/3 + ! carrier_density in cm^-1 + carrier_density = carrier_density * inv_cell * ( bohr2ang * ang2cm)**(-3) + WRITE(stdout,'(5x, 1f8.3, 1f12.4, 1E19.6, 1E19.6, a)') etemp * ryd2ev/kelvin2eV, & + ef0(itemp)*ryd2ev, carrier_density, mobility_xx, ' x-axis' + WRITE(stdout,'(45x, 1E18.6, a)') mobility_yy, ' y-axis' + WRITE(stdout,'(45x, 1E18.6, a)') mobility_zz, ' z-axis' + WRITE(stdout,'(45x, 1E18.6, a)') mobility, ' avg' + av_mob(itemp) = mobility + ENDDO + ! + ! Now electron mobility + ENDIF + IF (ncarrier > 1E5 ) THEN + ! Needed because of residual values from the hole above + Sigma(:,:) = zero + ! + WRITE(stdout,'(/5x,a)') repeat('=',67) + WRITE(stdout,'(5x,"Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs]")') + WRITE(stdout,'(5x,a/)') repeat('=',67) + DO itemp=1, nstemp + etemp = transp_temp(itemp) + DO ik=1, nkqtotf/2 + DO ibnd = 1, ibndmax-ibndmin+1 + IF (etf_all (ibnd, ik) > ef0(itemp) ) THEN + tdf_sigma(:) = zero + ij = 0 + DO j = 1, 3 + DO i = 1, 3 + ij = ij + 1 + tdf_sigma(ij) = vkk_all(i, ibnd, ik) * F_out(j, ibnd, ik, itemp) * wkf_all(ik) + ENDDO + ENDDO + ! + ! energy at k (relative to Ef) + ekk = etf_all (ibnd, ik) - ef0(itemp) + ! + ! derivative Fermi distribution + ! (-df_nk/dE_nk) = (f_nk)*(1-f_nk)/ (k_B T) + dfnk = w0gauss( ekk / etemp, -99 ) / etemp + ! + ! electrical conductivity + Sigma(:,itemp) = Sigma(:,itemp) + dfnk * tdf_sigma(:) + ! + ENDIF ! if below Fermi level + ENDDO ! ibnd + ENDDO ! ik + ENDDO ! itemp + ! + DO itemp=1, nstemp + etemp = transp_temp(itemp) + carrier_density = 0.0 + ! + DO ik = 1, nkqtotf/2 + DO ibnd = 1, ibndmax-ibndmin+1 + ! This selects only valence bands for electron conduction + IF (etf_all (ibnd, ik) > ef0(itemp) ) THEN + ! energy at k (relative to Ef) + ekk = etf_all (ibnd, ik) - ef0(itemp) + fnk = wgauss( -ekk / etemp, -99) + ! The wkf(ikk) already include a factor 2 + carrier_density = carrier_density + wkf_all(ik) * fnk + ENDIF + ENDDO + ENDDO + ! + sigma_up(:,:) = zero + sigma_up(1,1) = Sigma(1,itemp) + sigma_up(1,2) = Sigma(2,itemp) + sigma_up(1,3) = Sigma(3,itemp) + sigma_up(2,1) = Sigma(4,itemp) + sigma_up(2,2) = Sigma(5,itemp) + sigma_up(2,3) = Sigma(6,itemp) + sigma_up(3,1) = Sigma(7,itemp) + sigma_up(3,2) = Sigma(8,itemp) + sigma_up(3,3) = Sigma(9,itemp) + ! + ! Diagonalize the conductivity matrix + CALL rdiagh(3,sigma_up,3,sigma_eig,sigma_vect) + ! + mobility_xx = ( sigma_eig(1) * electron_SI * ( bohr2ang * ang2cm)**2) /( carrier_density * hbarJ) + mobility_yy = ( sigma_eig(2) * electron_SI * ( bohr2ang * ang2cm)**2) /( carrier_density * hbarJ) + mobility_zz = ( sigma_eig(3) * electron_SI * ( bohr2ang * ang2cm)**2) /( carrier_density * hbarJ) + mobility = (mobility_xx+mobility_yy+mobility_zz)/3 + ! carrier_density in cm^-1 + carrier_density = carrier_density * inv_cell * ( bohr2ang * ang2cm)**(-3) + WRITE(stdout,'(5x, 1f8.3, 1f12.4, 1E19.6, 1E19.6, a)') etemp * ryd2ev/kelvin2eV, & + ef0(itemp)*ryd2ev, carrier_density, mobility_xx, ' x-axis' + WRITE(stdout,'(45x, 1E18.6, a)') mobility_yy, ' y-axis' + WRITE(stdout,'(45x, 1E18.6, a)') mobility_zz, ' z-axis' + WRITE(stdout,'(45x, 1E18.6, a)') mobility, ' avg' + av_mob(itemp) = mobility + ENDDO + ! + ENDIF + ! + RETURN + ! + !----------------------------------------------------------------------- END SUBROUTINE print_mob !----------------------------------------------------------------------- ! diff --git a/EPW/src/selfen_elec.f90 b/EPW/src/selfen_elec.f90 index 8221367ee..f19d37a36 100644 --- a/EPW/src/selfen_elec.f90 +++ b/EPW/src/selfen_elec.f90 @@ -7,7 +7,7 @@ ! present distribution, or http://www.gnu.org/copyleft.gpl.txt . ! !----------------------------------------------------------------------- - SUBROUTINE selfen_elec_q ( iq, first_cycle ) + SUBROUTINE selfen_elec_q ( iqq, iq, totq, first_cycle ) !----------------------------------------------------------------------- !! !! Compute the imaginary part of the electron self energy due to electron- @@ -22,7 +22,7 @@ !! !! This subroutine computes the contribution from phonon iq to all k-points !! The outer loop in ephwann_shuffle.f90 will loop over all iq points - !! The contribution from each iq is summed at the end of this subroutine for iq=nqtotf + !! The contribution from each iq is summed at the end of this subroutine for iqq=totq !! to recover the per-ik electron self energy !! !! RM 24/02/2014 @@ -39,7 +39,7 @@ restart, restart_freq USE pwcom, ONLY : ef !, nelec, isk USE elph2, ONLY : etf, ibndmin, ibndmax, nkqf, xqf, & - nkf, epf17, nqtotf, wf, wqf, xkf, nkqtotf, & + nkf, epf17, wf, wqf, xkf, nkqtotf, & sigmar_all, sigmai_all, sigmai_mode, zi_all, efnew USE transportcom, ONLY : lower_bnd USE control_flags, ONLY : iverbosity @@ -54,8 +54,12 @@ ! LOGICAL, INTENT (INOUT) :: first_cycle !! Use to determine weather this is the first cycle after restart + INTEGER, INTENT(IN) :: iqq + !! Q-point index from selecq.fmt window INTEGER, INTENT(IN) :: iq - !! Q-point inde + !! Q-point index from full grid + INTEGER, INTENT(IN) :: totq + !! Total number of q-points from the selecq.fmt grid. ! ! Local variables ! @@ -334,7 +338,7 @@ CALL mp_sum(fermicount, inter_pool_comm) CALL mp_barrier(inter_pool_comm) ! - CALL electron_write(iq,nqtotf,nksqtotf,sigmar_all,sigmai_all,zi_all) + CALL electron_write(iq,totq,nksqtotf,sigmar_all,sigmai_all,zi_all) ! ENDIF ENDIF @@ -342,7 +346,7 @@ ! ! The k points are distributed among pools: here we collect them ! - IF ( iq .eq. nqtotf ) THEN + IF ( iqq == totq ) THEN ! ALLOCATE ( xkf_all ( 3, nkqtotf ), & etf_all ( nbndsub, nkqtotf ) ) diff --git a/EPW/src/selfen_phon.f90 b/EPW/src/selfen_phon.f90 index e17076c57..6e3154a2b 100644 --- a/EPW/src/selfen_phon.f90 +++ b/EPW/src/selfen_phon.f90 @@ -7,7 +7,7 @@ ! present distribution, or http://www.gnu.org/copyleft.gpl.txt . ! !----------------------------------------------------------------------- - SUBROUTINE selfen_phon_q (iq ) + SUBROUTINE selfen_phon_q ( iqq, iq, totq ) !----------------------------------------------------------------------- !! !! compute the imaginary part of the phonon self energy due to electron- @@ -29,15 +29,13 @@ USE kinds, ONLY : DP USE io_global, ONLY : stdout use phcom, ONLY : nmodes - use epwcom, ONLY : nbndsub, fsthick, & - eptemp, ngaussw, degaussw, shortrange, & + use epwcom, ONLY : nbndsub, fsthick, efermi_read, fermi_energy, & + eptemp, ngaussw, degaussw, shortrange, & nsmear, delta_smear, eps_acustic, specfun_ph, & - efermi_read, fermi_energy, delta_approx, vme + delta_approx, vme use pwcom, ONLY : nelec, ef, isk - use elph2, ONLY : epf17, ibndmax, ibndmin, etf, & - wkf, xqf, wqf, nkqf, nqtotf, & - nkf, wf, nkqtotf, xqf, & - lambda_all, lambda_v_all, & + use elph2, ONLY : epf17, ibndmax, ibndmin, etf, wkf, xqf, wqf, nkqf, & + nkf, wf, nkqtotf, xqf, lambda_all, lambda_v_all, & dmef, vmef, gamma_all,gamma_v_all, efnew USE constants_epw, ONLY : ryd2mev, ryd2ev, two, zero, pi, eps4, eps6 use mp, ONLY : mp_barrier, mp_sum @@ -45,8 +43,12 @@ ! implicit none ! + INTEGER, INTENT (in) :: iqq + !! Current q-point index from the selecq INTEGER, INTENT (in) :: iq !! Current q-point index + INTEGER, INTENT (in) :: totq + !! Total number of q-points in selecq.fmt ! ! Local variables ! @@ -154,7 +156,7 @@ REAL(kind=DP), PARAMETER :: eps2 = 0.01/ryd2mev !! Tolerence ! - IF ( iq .eq. 1 ) THEN + IF ( iq == 1 ) THEN WRITE(stdout,'(/5x,a)') repeat('=',67) WRITE(stdout,'(5x,"Phonon (Imaginary) Self-Energy in the Migdal Approximation")') WRITE(stdout,'(5x,a/)') repeat('=',67) @@ -165,12 +167,12 @@ WRITE(stdout, '(/5x,a,f10.6,a)' ) & 'Golden Rule strictly enforced with T = ',eptemp * ryd2ev, ' eV' ! - IF ( .not. ALLOCATED (lambda_all) ) ALLOCATE( lambda_all (nmodes, nqtotf, nsmear) ) - IF ( .not. ALLOCATED (lambda_v_all) ) ALLOCATE( lambda_v_all(nmodes, nqtotf, nsmear) ) + IF ( .not. ALLOCATED (lambda_all) ) ALLOCATE( lambda_all (nmodes, totq, nsmear) ) + IF ( .not. ALLOCATED (lambda_v_all) ) ALLOCATE( lambda_v_all(nmodes, totq, nsmear) ) lambda_all(:,:,:) = zero lambda_v_all(:,:,:) = zero - IF ( .not. ALLOCATED (gamma_all) ) ALLOCATE( gamma_all (nmodes,nqtotf,nsmear) ) - IF ( .not. ALLOCATED (gamma_v_all) ) ALLOCATE( gamma_v_all(nmodes,nqtotf,nsmear) ) + IF ( .not. ALLOCATED (gamma_all) ) ALLOCATE( gamma_all (nmodes, totq, nsmear) ) + IF ( .not. ALLOCATED (gamma_v_all) ) ALLOCATE( gamma_v_all(nmodes, totq, nsmear) ) gamma_all(:,:,:) = zero gamma_v_all(:,:,:) = zero ! @@ -207,7 +209,7 @@ ! N(Ef) in the equation for lambda is the DOS per spin dosef = dosef / two ! - IF ( iq .eq. 1 ) THEN + IF ( iq == 1 ) THEN WRITE (stdout, 100) degaussw0 * ryd2ev, ngaussw WRITE (stdout, 101) dosef / ryd2ev, ef0 * ryd2ev !WRITE (stdout, 101) dosef / ryd2ev, ef * ryd2ev diff --git a/EPW/src/selfen_pl.f90 b/EPW/src/selfen_pl.f90 index 5fd8881b0..9741cd568 100644 --- a/EPW/src/selfen_pl.f90 +++ b/EPW/src/selfen_pl.f90 @@ -7,7 +7,7 @@ ! present distribution, or http://www.gnu.org/copyleft.gpl.txt . ! !----------------------------------------------------------------------- - SUBROUTINE selfen_pl_q ( iq ) + SUBROUTINE selfen_pl_q ( iqq, iq, totq ) !----------------------------------------------------------------------- ! ! Compute the imaginary part of the electron self energy due to electron- @@ -28,22 +28,30 @@ USE kinds, ONLY : DP USE io_global, ONLY : stdout USE io_epw, ONLY : linewidth_elself - USE epwcom, ONLY : nbndsub, fsthick, eptemp, ngaussw, degaussw, & - efermi_read, fermi_energy, & + USE epwcom, ONLY : nbndsub, fsthick, eptemp, ngaussw, & + efermi_read, fermi_energy, degaussw,& nel, meff, epsiHEG USE pwcom, ONLY : ef - USE elph2, ONLY : etf, ibndmin, ibndmax, nkqf, & - nkf, nqtotf, wqf, xkf, nkqtotf, & - sigmar_all, sigmai_all, sigmai_mode, zi_all, efnew, & - xqf, dmef + USE elph2, ONLY : etf, ibndmin, ibndmax, nkqf, xqf, dmef, & + nkf, wqf, xkf, nkqtotf, efnew, & + sigmar_all, sigmai_all, sigmai_mode, zi_all USE constants_epw, ONLY : ryd2mev, one, ryd2ev, two, zero, pi, ci, eps6 USE mp, ONLY : mp_barrier, mp_sum USE mp_global, ONLY : inter_pool_comm use cell_base, ONLY : omega, alat, bg + USE division, ONLY : fkbounds ! implicit none ! - INTEGER :: ik, ikk, ikq, ibnd, jbnd, iq, fermicount + INTEGER, INTENT (IN) :: iqq + !! Q-index from the selected q + INTEGER, INTENT (IN) :: iq + !! Q-index from the global q + INTEGER, INTENT (IN) :: totq + !! Number of q-points in selecq window + ! + ! Local varialbes + INTEGER :: ik, ikk, ikq, ibnd, jbnd, fermicount INTEGER :: nksqtotf, lower_bnd, upper_bnd INTEGER :: n !! Integer for the degenerate average over eigenstates @@ -79,7 +87,7 @@ inv_eptemp0 = 1.0/eptemp inv_degaussw = 1.0/degaussw ! - IF ( iq .eq. 1 ) THEN + IF ( iqq == 1 ) THEN ! WRITE(stdout,'(/5x,a)') repeat('=',67) WRITE(stdout,'(5x,"Electron-plasmon Self-Energy in the Migdal Approximation")') @@ -107,7 +115,7 @@ ! ENDIF ! - IF ( iq .eq. 1 ) THEN + IF ( iqq == 1 ) THEN WRITE (stdout, 100) degaussw * ryd2ev, ngaussw WRITE (stdout,'(a)') ' ' ENDIF @@ -154,7 +162,7 @@ CALL get_eps_mahan (qin,rs,kF,eps0) ! qin should be in atomic units for Mahan formula deltaeps = -(1.d0/(epsiHEG+eps0-1.d0)-1.d0/epsiHEG) ! - IF (iq .EQ. 1) THEN + IF (iqq == 1) THEN WRITE(stdout,'(12x," nel = ", E15.10)') nel WRITE(stdout,'(12x," meff = ", E15.10)') meff WRITE(stdout,'(12x," rs = ", E15.10)') rs @@ -337,7 +345,7 @@ ! ! The k points are distributed among pools: here we collect them ! - IF ( iq .eq. nqtotf ) THEN + IF ( iqq == totq ) THEN ! ALLOCATE ( xkf_all ( 3, nkqtotf ), & etf_all ( nbndsub, nkqtotf ) ) diff --git a/EPW/src/spectral_func.f90 b/EPW/src/spectral_func.f90 index 379200147..547c31fde 100644 --- a/EPW/src/spectral_func.f90 +++ b/EPW/src/spectral_func.f90 @@ -7,7 +7,7 @@ ! present distribution, or http://www.gnu.org/copyleft.gpl.txt . ! !----------------------------------------------------------------------- - SUBROUTINE spectral_func_q ( iq ) + SUBROUTINE spectral_func_q ( iqq, iq, totq ) !----------------------------------------------------------------------- !! !! Compute the electron spectral function including the electron- @@ -32,16 +32,21 @@ efermi_read, fermi_energy USE pwcom, ONLY : nelec, ef, isk USE elph2, ONLY : etf, ibndmin, ibndmax, nkqf, xqf, & - epf17, wkf, nkf, nqtotf, wf, wqf, xkf, nkqtotf,& + epf17, wkf, nkf, wf, wqf, xkf, nkqtotf,& esigmar_all, esigmai_all, a_all USE constants_epw, ONLY : ryd2mev, one, ryd2ev, two, zero, pi, ci USE mp, ONLY : mp_barrier, mp_sum USE mp_global, ONLY : me_pool, inter_pool_comm + USE division, ONLY : fkbounds ! implicit none ! + INTEGER, INTENT (in) :: iqq + !! Current q-point index in selecq INTEGER, INTENT (in) :: iq !! Current q-point index + INTEGER, INTENT (in) :: totq + !! Total number of q-point in window ! ! Local variables ! @@ -118,7 +123,7 @@ ! dw = ( wmax_specfun - wmin_specfun ) / dble (nw_specfun-1) ! - IF ( iq .eq. 1 ) THEN + IF ( iqq == 1 ) THEN ! WRITE(stdout,'(/5x,a)') repeat('=',67) WRITE(stdout,'(5x,"Electron Spectral Function in the Migdal Approximation")') @@ -145,7 +150,7 @@ ! ENDIF ! - IF ( iq .eq. 1 ) THEN + IF ( iq == 1 ) THEN WRITE (stdout, 100) degaussw * ryd2ev, ngaussw WRITE (stdout,'(a)') ' ' ENDIF @@ -157,7 +162,7 @@ ! find the bounds of k-dependent arrays in the parallel case in each pool CALL fkbounds( nksqtotf, lower_bnd, upper_bnd ) ! - IF ( iq .eq. 1 ) THEN + IF ( iq == 1 ) THEN IF ( .not. ALLOCATED(esigmar_all) ) ALLOCATE( esigmar_all(ibndmax-ibndmin+1, nksqtotf, nw_specfun) ) IF ( .not. ALLOCATED(esigmai_all) ) ALLOCATE( esigmai_all(ibndmax-ibndmin+1, nksqtotf, nw_specfun) ) esigmar_all(:,:,:) = zero @@ -165,7 +170,7 @@ ENDIF ! ! SP: Sum rule added to conserve the number of electron. - IF ( iq .eq. 1 ) THEN + IF ( iq == 1 ) THEN WRITE (stdout,'(5x,a)') 'The sum rule to conserve the number of electron is enforced.' WRITE (stdout,'(5x,a)') 'The self energy is rescaled so that its real part is zero at the Fermi level.' WRITE (stdout,'(5x,a)') 'The sum rule replace the explicit calculation of the Debye-Waller term.' @@ -263,7 +268,7 @@ ! ! The k points are distributed among pools: here we collect them ! - IF ( iq .eq. nqtotf ) THEN + IF ( iqq == totq ) THEN ! ALLOCATE ( xkf_all ( 3, nkqtotf ), & etf_all ( nbndsub, nkqtotf ) ) diff --git a/EPW/src/spectral_func_ph.f90 b/EPW/src/spectral_func_ph.f90 index 8981f10af..4f160d7b6 100644 --- a/EPW/src/spectral_func_ph.f90 +++ b/EPW/src/spectral_func_ph.f90 @@ -7,7 +7,7 @@ ! present distribution, or http://www.gnu.org/copyleft.gpl.txt . ! !----------------------------------------------------------------------- - SUBROUTINE spectral_func_ph (iq ) + SUBROUTINE spectral_func_ph ( iqq, iq, totq ) !----------------------------------------------------------------------- ! ! Compute the imaginary part of the phonon self energy due to electron- @@ -33,7 +33,7 @@ wmax_specfun, nw_specfun USE pwcom, ONLY : nelec, ef, isk USE elph2, ONLY : epf17, ibndmax, ibndmin, etf, & - wkf, xqf, nkqf, nqtotf, & + wkf, xqf, nkqf, & nkf, wf, a_all, & gammai_all,gammar_all, efnew USE constants_epw, ONLY : ryd2mev, ryd2ev, two, zero, pi, cone, ci @@ -43,8 +43,12 @@ ! implicit none ! + INTEGER, INTENT (in) :: iqq + !! Current q-point index from selecq INTEGER, INTENT (in) :: iq !! Current q-point index + INTEGER, INTENT (in) :: totq + !! Total q-points in selecq window ! INTEGER :: ik !! Counter on the k-point index @@ -123,7 +127,7 @@ !qsquared = (xqf(1,iq)**2 + xqf(2,iq)**2 + xqf(3,iq)**2) * tpiba2 !epsTF = (qTF**2 + qsquared) / (qTF**2/eps0 * sin (sqrt(qsquared)*RTF)/(sqrt(qsquared)*RTF)+qsquared) ! - IF ( iq .eq. 1 ) THEN + IF ( iqq == 1 ) THEN WRITE(stdout,'(/5x,a)') repeat('=',67) WRITE(stdout,'(5x,"Phonon Spectral Function Self-Energy in the Migdal Approximation (on the fly)")') WRITE(stdout,'(5x,a/)') repeat('=',67) @@ -134,8 +138,8 @@ WRITE(stdout, '(/5x,a,f10.6,a)' ) & 'Golden Rule strictly enforced with T = ',eptemp * ryd2ev, ' eV' ! - IF ( .not. ALLOCATED (gammai_all) ) ALLOCATE( gammai_all (nmodes,nqtotf,nw_specfun) ) - IF ( .not. ALLOCATED (gammar_all) ) ALLOCATE( gammar_all (nmodes,nqtotf,nw_specfun) ) + IF ( .not. ALLOCATED (gammai_all) ) ALLOCATE( gammai_all (nmodes, totq, nw_specfun) ) + IF ( .not. ALLOCATED (gammar_all) ) ALLOCATE( gammar_all (nmodes, totq, nw_specfun) ) gammar_all(:,:,:) = zero gammai_all(:,:,:) = zero ! @@ -294,10 +298,10 @@ #endif ! WRITE(stdout,'(5x,a)') - IF (.not. ALLOCATED (a_all)) ALLOCATE ( a_all(nw_specfun,nqtotf) ) + IF (.not. ALLOCATED (a_all)) ALLOCATE ( a_all(nw_specfun, totq) ) a_all(:,:) = zero ! - IF (iq == 1 ) THEN + IF (iqq == 1 ) THEN IF (mpime.eq.ionode_id) THEN OPEN(unit=iospectral,file='specfun.phon') OPEN(unit=iospectral_sup,file='specfun_sup.phon') @@ -318,7 +322,7 @@ WRITE(stdout,105) imode, ryd2ev * wq, ryd2mev * gammar_all(imode,iq,1), ryd2mev * gammai_all(imode,iq,1) ENDDO WRITE( stdout, '(5x,a,i8,a,i8)' ) & - 'Number of (k,k+q) pairs on the Fermi surface: ',fermicount, ' out of ', nqtotf + 'Number of (k,k+q) pairs on the Fermi surface: ',fermicount, ' out of ', totq ! ! Write to support files @@ -351,8 +355,8 @@ ! ENDDO ! - IF (iq == nqtotf ) THEN - IF (mpime.eq.ionode_id) THEN + IF (iqq == totq ) THEN + IF (mpime == ionode_id) THEN CLOSE(iospectral) CLOSE(iospectral_sup) ENDIF diff --git a/EPW/src/spectral_func_pl.f90 b/EPW/src/spectral_func_pl.f90 index a403e0bb9..e0b81fa6d 100644 --- a/EPW/src/spectral_func_pl.f90 +++ b/EPW/src/spectral_func_pl.f90 @@ -7,7 +7,7 @@ ! present distribution, or http://www.gnu.org/copyleft.gpl.txt . ! !----------------------------------------------------------------------- - SUBROUTINE spectral_func_pl_q ( iq ) + SUBROUTINE spectral_func_pl_q ( iqq, iq, totq ) !----------------------------------------------------------------------- ! ! Compute the electron spectral function including the electron- @@ -32,20 +32,29 @@ nel, meff, epsiHEG USE pwcom, ONLY : nelec, ef, isk USE elph2, ONLY : etf, ibndmin, ibndmax, nkqf, & - wkf, nkf, nqtotf, wqf, xkf, nkqtotf,& + wkf, nkf, wqf, xkf, nkqtotf,& esigmar_all, esigmai_all, a_all,& xqf, dmef USE constants_epw, ONLY : ryd2mev, one, ryd2ev, two, zero, pi, ci USE mp, ONLY : mp_barrier, mp_sum USE mp_global, ONLY : me_pool, inter_pool_comm USE cell_base, ONLY : omega, alat, bg + USE division, ONLY : fkbounds ! implicit none + ! + INTEGER, INTENT(IN) :: iqq + !! Q-point index in selecq + INTEGER, INTENT(IN) :: iq + !! Q-point index + INTEGER, INTENT(IN) :: totq + !! Total number of q-points in fsthick window + ! ! variables for collecting data from all pools in parallel case ! - integer :: iw, ik, ikk, ikq, ibnd, jbnd, iq, fermicount - integer :: nksqtotf, lower_bnd, upper_bnd + INTEGER :: iw, ik, ikk, ikq, ibnd, jbnd, fermicount + INTEGER :: nksqtotf, lower_bnd, upper_bnd REAL(kind=DP), external :: efermig, dos_ef, wgauss REAL(kind=DP) :: g2, ekk, ekq, wq, ef0, wgq, wgkq, ww, dw, weight REAL(kind=DP) :: specfun_sum, esigmar0, tpiba_new @@ -62,7 +71,7 @@ ! dw = ( wmax_specfun - wmin_specfun ) / dble (nw_specfun-1) ! - IF ( iq .eq. 1 ) THEN + IF ( iqq == 1 ) THEN ! WRITE(stdout,'(/5x,a)') repeat('=',67) WRITE(stdout,'(5x,"Electron Spectral Function in the Migdal Approximation")') @@ -89,7 +98,7 @@ ! ENDIF ! - IF ( iq .eq. 1 ) THEN + IF ( iqq == 1 ) THEN WRITE (stdout, 100) degaussw * ryd2ev, ngaussw WRITE (stdout,'(a)') ' ' ENDIF @@ -101,7 +110,7 @@ ! find the bounds of k-dependent arrays in the parallel case in each pool CALL fkbounds( nksqtotf, lower_bnd, upper_bnd ) ! - IF ( iq .eq. 1 ) THEN + IF ( iqq == 1 ) THEN IF ( .not. ALLOCATED(esigmar_all) ) ALLOCATE( esigmar_all(ibndmax-ibndmin+1, nksqtotf, nw_specfun) ) IF ( .not. ALLOCATED(esigmai_all) ) ALLOCATE( esigmai_all(ibndmax-ibndmin+1, nksqtotf, nw_specfun) ) esigmar_all(:,:,:) = zero @@ -109,7 +118,7 @@ ENDIF ! ! SP: Sum rule added to conserve the number of electron. - IF ( iq .eq. 1 ) THEN + IF ( iqq == 1 ) THEN WRITE (stdout,'(5x,a)') 'The sum rule to conserve the number of electron is enforced.' WRITE (stdout,'(5x,a)') 'The self energy is rescaled so that its real part is zero at the Fermi level.' WRITE (stdout,'(5x,a)') 'The sum rule replace the explicit calculation of the Debye-Waller term.' @@ -246,7 +255,7 @@ ! ! The k points are distributed among pools: here we collect them ! - IF ( iq .eq. nqtotf ) THEN + IF ( iqq == totq ) THEN ! ALLOCATE ( xkf_all ( 3, nkqtotf ), & etf_all ( nbndsub, nkqtotf ) ) diff --git a/EPW/src/superconductivity.f90 b/EPW/src/superconductivity.f90 index 139ff3091..861a04bc0 100644 --- a/EPW/src/superconductivity.f90 +++ b/EPW/src/superconductivity.f90 @@ -512,8 +512,9 @@ USE io_global, ONLY : stdout USE epwcom, ONLY : max_memlt USE eliashbergcom, ONLY : nkfs, nbndfs, nsiw, nqfs, limag_fly, memlt_pool - USE mp_global, ONLY : inter_pool_comm, my_pool_id - USE mp, ONLY : mp_bcast, mp_barrier, mp_sum + USE mp_global, ONLY : inter_pool_comm, my_pool_id + USE mp, ONLY : mp_bcast, mp_barrier, mp_sum + USE division, ONLY : fkbounds ! IMPLICIT NONE ! @@ -548,34 +549,34 @@ CALL mp_barrier(inter_pool_comm) ! IF ( maxval(memlt_pool(:)) .gt. max_memlt ) THEN - WRITE(stdout,'(/,5x,a,a,f9.4,a)') "Size of required memory per pool :", & - " ~= ", maxval(memlt_pool(:)), " Gb" - limag_fly = .true. - ! - ! remove memory required for AKeri - ! imelt = ( upper_bnd - lower_bnd + 1 ) * maxval(nqfs(:)) * nbndfs**2 * ( 2 * nsiw(itemp) ) - ! RM - avoid problems when imelt is greater than (2^31)-1 (singed long integer) - ! - imelt = ( upper_bnd - lower_bnd + 1 ) * maxval(nqfs(:)) - rmelt = dble(imelt) * 8.d0 / 1073741824.d0 ! 8 bytes per number, value in Gb - imelt = nbndfs**2 * ( 2 * nsiw(itemp) ) - rmelt = dble(imelt) * rmelt - rmelt = - rmelt + memlt_pool(my_pool_id+1) - ! - memlt_pool(:) = 0.d0 - memlt_pool(my_pool_id+1) = rmelt - ! - ! collect contributions from all pools - CALL mp_sum( memlt_pool, inter_pool_comm ) - CALL mp_barrier(inter_pool_comm) - + WRITE(stdout,'(/,5x,a,a,f9.4,a)') "Size of required memory per pool :", & + " ~= ", maxval(memlt_pool(:)), " Gb" + limag_fly = .true. + ! + ! remove memory required for AKeri + ! imelt = ( upper_bnd - lower_bnd + 1 ) * maxval(nqfs(:)) * nbndfs**2 * ( 2 * nsiw(itemp) ) + ! RM - avoid problems when imelt is greater than (2^31)-1 (singed long integer) + ! + imelt = ( upper_bnd - lower_bnd + 1 ) * maxval(nqfs(:)) + rmelt = dble(imelt) * 8.d0 / 1073741824.d0 ! 8 bytes per number, value in Gb + imelt = nbndfs**2 * ( 2 * nsiw(itemp) ) + rmelt = dble(imelt) * rmelt + rmelt = - rmelt + memlt_pool(my_pool_id+1) + ! + memlt_pool(:) = 0.d0 + memlt_pool(my_pool_id+1) = rmelt + ! + ! collect contributions from all pools + CALL mp_sum( memlt_pool, inter_pool_comm ) + CALL mp_barrier(inter_pool_comm) + ! ENDIF ! IF ( limag_fly ) THEN - WRITE(stdout,'(/,5x,a/)') "AKeri is calculated on the fly since its size exceedes max_memlt" + WRITE(stdout,'(/,5x,a/)') "AKeri is calculated on the fly since its size exceedes max_memlt" ELSE - WRITE(stdout,'(/,5x,a,a,f9.4,a)') "Size of allocated memory per pool :", & - " ~= ", maxval(memlt_pool(:)), " Gb" + WRITE(stdout,'(/,5x,a,a,f9.4,a)') "Size of allocated memory per pool :", & + " ~= ", maxval(memlt_pool(:)), " Gb" ENDIF ! RETURN @@ -594,8 +595,9 @@ USE io_global, ONLY : stdout USE epwcom, ONLY : nqstep, max_memlt USE eliashbergcom, ONLY : nkfs, nbndfs, nqfs, lacon_fly, memlt_pool - USE mp_global, ONLY : inter_pool_comm, my_pool_id - USE mp, ONLY : mp_bcast, mp_barrier, mp_sum + USE mp_global, ONLY : inter_pool_comm, my_pool_id + USE mp, ONLY : mp_bcast, mp_barrier, mp_sum + USE division, ONLY : fkbounds ! IMPLICIT NONE ! @@ -624,20 +626,20 @@ CALL mp_barrier(inter_pool_comm) ! IF ( maxval(memlt_pool(:)) .gt. max_memlt ) THEN - WRITE(stdout,'(/,5x,a,a,f9.4,a)') "Size of required memory per pool :", & - " ~= ", maxval(memlt_pool(:)), " Gb" - lacon_fly = .true. - ! - ! remove memory required for a2fij - imelt = ( upper_bnd - lower_bnd + 1 ) * maxval(nqfs(:)) * nbndfs**2 * nqstep - CALL mem_size_eliashberg( -imelt ) + WRITE(stdout,'(/,5x,a,a,f9.4,a)') "Size of required memory per pool :", & + " ~= ", maxval(memlt_pool(:)), " Gb" + lacon_fly = .true. + ! + ! remove memory required for a2fij + imelt = ( upper_bnd - lower_bnd + 1 ) * maxval(nqfs(:)) * nbndfs**2 * nqstep + CALL mem_size_eliashberg( -imelt ) ENDIF ! IF ( lacon_fly ) THEN - WRITE(stdout,'(/,5x,a/)') "a2fij is calculated on the fly since its size exceedes max_memlt" + WRITE(stdout,'(/,5x,a/)') "a2fij is calculated on the fly since its size exceedes max_memlt" ELSE - WRITE(stdout,'(/,5x,a,a,f9.4,a)') "Size of allocated memory per pool :", & - " ~= ", maxval(memlt_pool(:)), " Gb" + WRITE(stdout,'(/,5x,a,a,f9.4,a)') "Size of allocated memory per pool :", & + " ~= ", maxval(memlt_pool(:)), " Gb" ENDIF ! RETURN diff --git a/EPW/src/superconductivity_aniso.f90 b/EPW/src/superconductivity_aniso.f90 index d2c61ed05..7e56cf5a7 100644 --- a/EPW/src/superconductivity_aniso.f90 +++ b/EPW/src/superconductivity_aniso.f90 @@ -260,6 +260,7 @@ USE mp_world, ONLY : mpime USE mp, ONLY : mp_bcast, mp_barrier, mp_sum USE io_eliashberg, ONLY : eliashberg_write_iaxis + USE division, ONLY : fkbounds ! IMPLICIT NONE ! @@ -515,11 +516,12 @@ USE superconductivity_iso, ONLY : gamma_acont USE superconductivity, ONLY : mem_size_eliashberg, eliashberg_memlt_aniso_acon USE constants_epw, ONLY : pi, ci, zero, czero, cone - USE io_global, ONLY : ionode_id - USE mp_global, ONLY : inter_pool_comm - USE mp_world, ONLY : mpime - USE mp, ONLY : mp_bcast, mp_barrier, mp_sum + USE io_global, ONLY : ionode_id + USE mp_global, ONLY : inter_pool_comm + USE mp_world, ONLY : mpime + USE mp, ONLY : mp_bcast, mp_barrier, mp_sum USE io_eliashberg, ONLY : eliashberg_write_raxis + USE division, ONLY : fkbounds ! IMPLICIT NONE ! @@ -796,11 +798,12 @@ wkfs, dosef, w0g, nkfs, nbndfs, ef0, ekfs USE superconductivity, ONLY : pade_coeff, pade_eval, mem_size_eliashberg USE constants_epw, ONLY : cone, ci, zero, czero - USE io_global, ONLY : ionode_id - USE mp_global, ONLY : inter_pool_comm - USE mp_world, ONLY : mpime - USE mp, ONLY : mp_bcast, mp_barrier, mp_sum + USE io_global, ONLY : ionode_id + USE mp_global, ONLY : inter_pool_comm + USE mp_world, ONLY : mpime + USE mp, ONLY : mp_bcast, mp_barrier, mp_sum USE io_eliashberg, ONLY : eliashberg_write_raxis + USE division, ONLY : fkbounds ! IMPLICIT NONE ! @@ -964,6 +967,7 @@ USE epwcom, ONLY : fsthick USE eliashbergcom, ONLY : nkfs, nbndfs, nsiw, estemp, AKeri, ekfs, ef0, ixkqf, ixqfs, nqfs USE constants_epw, ONLY : pi, zero + USE division, ONLY : fkbounds ! IMPLICIT NONE ! @@ -1133,6 +1137,7 @@ USE superconductivity, ONLY : mem_size_eliashberg USE constants_epw, ONLY : zero USE mp, ONLY : mp_bcast, mp_barrier, mp_sum + USE division, ONLY : fkbounds ! IMPLICIT NONE ! @@ -1339,6 +1344,7 @@ USE eliashbergcom, ONLY : nkfs, nbndfs, g2, a2fij, ixkqf, ixqfs, nqfs, ekfs, ef0, & dosef, wsph USE constants_epw, ONLY : zero + USE division, ONLY : fkbounds ! IMPLICIT NONE ! @@ -1422,6 +1428,7 @@ USE mp_global, ONLY : inter_pool_comm, my_pool_id, npool USE mp_world, ONLY : mpime USE mp, ONLY : mp_bcast, mp_barrier, mp_sum + USE division, ONLY : fkbounds ! IMPLICIT NONE ! diff --git a/EPW/src/transport.f90 b/EPW/src/transport.f90 index a101ebbf6..ed9ad20b2 100644 --- a/EPW/src/transport.f90 +++ b/EPW/src/transport.f90 @@ -17,7 +17,171 @@ CONTAINS ! !----------------------------------------------------------------------- - SUBROUTINE scattering_rate_q( iq, ef0, efcb, first_cycle ) + SUBROUTINE qwindow(exst, nrr_k, dims, totq, selecq, irvec_r, ndegen_k, cufkk, cufkq) + !----------------------------------------------------------------------- + !! + !! This subroutine pre-computes the q-points that falls within the fstichk + !! + !----------------------------------------------------------------------- + USE kinds, ONLY : DP + USE elph2, ONLY : nqf, xqf, xkf, chw, etf, nkf + USE mp_world, ONLY : mpime, world_comm + USE mp_global, ONLY : my_pool_id + USE io_global, ONLY : ionode_id, stdout + USE io_epw, ONLY : iunselecq + USE mp_global, ONLY : npool + USE mp, ONLY : mp_sum, mp_bcast + USE constants_epw, ONLY : twopi, ci + USE epwcom, ONLY : nbndsub, fsthick, use_ws + USE pwcom, ONLY : ef + USE wan2bloch, ONLY : hamwan2bloch + ! + IMPLICIT NONE + ! + LOGICAL, INTENT(in) :: exst + !! If the file exist + INTEGER, INTENT(IN) :: nrr_k + !! Number of WS points for electrons + INTEGER, INTENT(IN) :: dims + !! Dims is either nat if use_ws or 1 if not + INTEGER, INTENT(INOUT) :: totq + !! Total number of q-points inside fsthick + INTEGER, ALLOCATABLE, INTENT(OUT) :: selecq(:) + !! List of selected q-points + INTEGER, INTENT(IN) :: ndegen_k(nrr_k, dims, dims) + !! Wigner-Seitz number of degenerescence (weights) for the electrons grid + REAL(kind=DP), INTENT(IN) :: irvec_r(3, nrr_k) + !! Wigner-Size supercell vectors, store in real instead of integer + COMPLEX(kind=DP), INTENT(OUT) :: cufkk (nbndsub, nbndsub) + !! Rotation matrix, fine mesh, points k + COMPLEX(kind=DP), INTENT(OUT) :: cufkq (nbndsub, nbndsub) + !! the same, for points k+q + ! + ! Local variable + INTEGER :: ios + !! integer variable for I/O control + INTEGER :: iq + !! Counter on coarse q-point grid + INTEGER :: ik, ikk, ikq + !! Counter on coarse k-point grid + INTEGER :: found(npool) + !! Indicate if a q-point was found within the window + INTEGER :: iw + !! Counter on bands when use_ws == .true. + INTEGER :: iw2 + !! Counter on bands when use_ws == .true. + INTEGER :: ir + !! Counter for WS loop + INTEGER :: nqtot + !! Total number of q-point for verifications + ! + REAL(kind=DP) :: xxq(3) + !! Current q-point + REAL(kind=DP) :: xkk(3) + !! Current k-point on the fine grid + REAL(kind=DP) :: xkq(3) + !! Current k-point on the fine grid + REAL(kind=DP) :: rdotk(nrr_k) + !! $r\cdot k$ + REAL(kind=DP) :: rdotk2(nrr_k) + !! $r\cdot k$ + ! + COMPLEX(kind=DP) :: cfac(nrr_k, dims, dims) + !! Used to store $e^{2\pi r \cdot k}$ exponential + COMPLEX(kind=DP) :: cfacq(nrr_k, dims, dims) + !! Used to store $e^{2\pi r \cdot k+q}$ exponential + ! + !selecq(:) = 0 + rdotk(:) = 0 + rdotk2(:) = 0 + ! + IF (exst) THEN + IF (mpime == ionode_id) THEN + OPEN(unit=iunselecq, file='selecq.fmt', status='old', iostat=ios) + READ (iunselecq,*) totq + ALLOCATE(selecq(totq)) + selecq(:) = 0 + READ (iunselecq,*) nqtot + READ (iunselecq,*) selecq(:) + CLOSE(iunselecq) + ENDIF + CALL mp_bcast(totq , ionode_id, world_comm ) + CALL mp_bcast(selecq, ionode_id, world_comm ) + IF (nqtot /= nqf) THEN + CALL errore( 'qwindow', 'Cannot read from selecq.fmt, the q-point grid or & + fsthick window are different from read one. Remove the selecq.fmt file and restart. ',1 ) + ENDIF + ! + ELSE + ALLOCATE(selecq(nqf)) + selecq(:) = 0 + ! + DO iq=1, nqf + xxq = xqf (:, iq) + ! + found(:) = 0 + DO ik = 1, nkf + ikk = 2 * ik - 1 + ikq = ikk + 1 + ! + xkk = xkf(:, ikk) + xkq = xkk + xxq + ! + CALL dgemv('t', 3, nrr_k, twopi, irvec_r, 3, xkk, 1, 0.0_DP, rdotk, 1 ) + CALL dgemv('t', 3, nrr_k, twopi, irvec_r, 3, xkq, 1, 0.0_DP, rdotk2, 1 ) + IF (use_ws) THEN + DO iw=1, dims + DO iw2=1, dims + DO ir = 1, nrr_k + IF (ndegen_k(ir,iw2,iw) > 0) THEN + cfac(ir,iw2,iw) = exp( ci*rdotk(ir) ) / ndegen_k(ir,iw2,iw) + cfacq(ir,iw2,iw) = exp( ci*rdotk2(ir) ) / ndegen_k(ir,iw2,iw) + ENDIF + ENDDO + ENDDO + ENDDO + ELSE + cfac(:,1,1) = exp( ci*rdotk(:) ) / ndegen_k(:,1,1) + cfacq(:,1,1) = exp( ci*rdotk2(:) ) / ndegen_k(:,1,1) + ENDIF + ! + CALL hamwan2bloch ( nbndsub, nrr_k, cufkk, etf(:, ikk), chw, cfac, dims) + CALL hamwan2bloch ( nbndsub, nrr_k, cufkq, etf(:, ikq), chw, cfacq, dims) + ! + IF ( (( minval ( abs(etf(:, ikk) - ef) ) < fsthick ) .and. & + ( minval ( abs(etf(:, ikq) - ef) ) < fsthick )) ) THEN + found(my_pool_id+1) = 1 + EXIT ! exit the loop + ENDIF + ENDDO ! k-loop + ! If found on any k-point from the pools + CALL mp_sum(found, world_comm) + ! + IF (SUM(found) > 0) THEN + totq = totq + 1 + selecq(totq) = iq + ! + IF (MOD(totq,500) == 0) THEN + WRITE(stdout,'(5x,a,i8,i8)')'Number selected, total',totq,iq + ENDIF + ENDIF + ! + ENDDO + IF (mpime == ionode_id) THEN + OPEN(unit=iunselecq, file='selecq.fmt') + WRITE (iunselecq,*) totq ! Selected number of q-points + WRITE (iunselecq,*) nqf ! Total number of q-points + WRITE (iunselecq,*) selecq(1:totq) + CLOSE(iunselecq) + ENDIF + ! + ENDIF ! exst + !----------------------------------------------------------------------- + END SUBROUTINE qwindow + !----------------------------------------------------------------------- + ! + !----------------------------------------------------------------------- + SUBROUTINE scattering_rate_q(iqq, iq, totq, ef0, efcb, first_cycle ) !----------------------------------------------------------------------- !! !! This subroutine computes the scattering rate (inv_tau) @@ -44,8 +208,12 @@ ! LOGICAL, INTENT (INOUT) :: first_cycle !! Use to determine weather this is the first cycle after restart + INTEGER, INTENT(IN) :: iqq + !! Q-point index from the selected q INTEGER, INTENT(IN) :: iq - !! Q-point inde + !! Q-point index + INTEGER, INTENT(IN) :: totq + !! Total number of q-points within the fstichk window REAL(KIND=DP), INTENT(IN) :: ef0(nstemp) !! Fermi level for the temperature itemp REAL(KIND=DP), INTENT(IN) :: efcb(nstemp) @@ -138,7 +306,7 @@ ! CALL start_clock ( 'SCAT' ) ! - IF ( iq .eq. 1 ) THEN + IF ( iqq == 1 ) THEN ! WRITE(stdout,'(/5x,a)') repeat('=',67) WRITE(stdout,'(5x,"Scattering rate")') @@ -396,7 +564,7 @@ ! ! Creation of a restart point IF (restart) THEN - IF (MOD(iq,restart_freq) == 0 ) THEN + IF (MOD(iqq,restart_freq) == 0 ) THEN WRITE(stdout, '(a)' ) ' Creation of a restart point' ! ! The mp_sum will aggreage the results on each k-points. @@ -411,9 +579,9 @@ ENDIF ! IF ( ABS(efcb(1)) > eps ) THEN - CALL tau_write(iq,nqtotf,nkqtotf/2,.TRUE.) + CALL tau_write(iqq,totq,nkqtotf/2,.TRUE.) ELSE - CALL tau_write(iq,nqtotf,nkqtotf/2,.FALSE.) + CALL tau_write(iqq,totq,nkqtotf/2,.FALSE.) ENDIF ! ! Now show intermediate mobility with that amount of q-points @@ -427,7 +595,7 @@ ! ! The k points are distributed among pools: here we collect them ! - IF ( iq .eq. nqtotf ) THEN + IF ( iqq == totq ) THEN ! ! The total number of k points ! @@ -464,13 +632,13 @@ ! CALL merge_read( nkqtotf/2, nqtotf_new, inv_tau_all_new ) ! - inv_tau_all(:,:,:) = ( inv_tau_all(:,:,:) * nqtotf & - + inv_tau_all_new(:,:,:) * nqtotf_new ) / (nqtotf+nqtotf_new) + inv_tau_all(:,:,:) = ( inv_tau_all(:,:,:) * totq & + + inv_tau_all_new(:,:,:) * nqtotf_new ) / (totq+nqtotf_new) ! WRITE(stdout, '(a)' ) ' ' - WRITE(stdout, '(a,i10,a)' ) ' Merge scattering for a total of ',nqtotf+nqtotf_new,' q-points' + WRITE(stdout, '(a,i10,a)' ) ' Merge scattering for a total of ',totq+nqtotf_new,' q-points' ! - CALL tau_write(iq+nqtotf_new,nqtotf+nqtotf_new,nkqtotf/2, .FALSE.) + CALL tau_write(iqq+nqtotf_new,totq+nqtotf_new,nkqtotf/2, .FALSE.) WRITE(stdout, '(a)' ) ' Write to restart file the sum' WRITE(stdout, '(a)' ) ' ' ! @@ -552,18 +720,18 @@ WRITE(stdout, '(a)' ) ' Creation of the final restart point' ! IF ( ABS(efcb(1)) > eps ) THEN - CALL tau_write(iq,nqtotf,nkqtotf/2,.TRUE.) + CALL tau_write(iqq,totq,nkqtotf/2,.TRUE.) ELSE - CALL tau_write(iq,nqtotf,nkqtotf/2,.FALSE.) + CALL tau_write(iqq,totq,nkqtotf/2,.FALSE.) ENDIF ! ENDIF ! restart ! - ENDIF ! iq + ENDIF ! iqq ! CALL stop_clock ( 'SCAT' ) ! DBSP - !write(stdout,*),'iq ',iq + !write(stdout,*),'iqq ',iqq !print*,shape(inv_tau_all) !write(stdout,*),'inv_tau_all(1,5:8,21) ',SUM(inv_tau_all(3,5:8,1)) !write(stdout,*),'inv_tau_all(1,5:8,:) ',SUM(inv_tau_all(3,5:8,:)) @@ -586,36 +754,36 @@ !! At the moment we just want mobility_\alpha\alpha so it makes no difference. !! !----------------------------------------------------------------------- - USE kinds, ONLY : DP - USE io_global, ONLY : stdout, meta_ionode_id - USE cell_base, ONLY : alat, at, omega - USE io_files, ONLY : prefix - USE io_epw, ONLY : iufilsigma - USE epwcom, ONLY : nbndsub, fsthick, & - system_2d, nstemp, & - int_mob, ncarrier, scatread, & - iterative_bte, vme - USE pwcom, ONLY : ef - USE elph2, ONLY : ibndmax, ibndmin, etf, nkf, wkf, dmef, vmef, & - inv_tau_all, nkqtotf, Fi_all, inv_tau_allcb, & - zi_allvb, zi_allcb, Fi_allcb, BZtoIBZ, & - s_BZtoIBZ, map_rebal + USE kinds, ONLY : DP + USE io_global, ONLY : stdout, meta_ionode_id + USE cell_base, ONLY : alat, at, omega + USE io_files, ONLY : prefix + USE io_epw, ONLY : iufilsigma + USE epwcom, ONLY : nbndsub, fsthick, & + system_2d, nstemp, & + int_mob, ncarrier, scatread, & + iterative_bte, vme + USE pwcom, ONLY : ef + USE elph2, ONLY : ibndmax, ibndmin, etf, nkf, wkf, dmef, vmef, & + inv_tau_all, nkqtotf, inv_tau_allcb, & + zi_allvb, zi_allcb, map_rebal USE transportcom, ONLY : transp_temp USE constants_epw, ONLY : zero, one, bohr2ang, ryd2ev, electron_SI, & kelvin2eV, hbar, Ang2m, hbarJ, ang2cm, czero - USE mp, ONLY : mp_sum - USE mp_global, ONLY : world_comm - USE mp_world, ONLY : mpime + USE mp, ONLY : mp_sum, mp_bcast + USE mp_global, ONLY : world_comm + USE mp_world, ONLY : mpime ! SP - Uncomment to use symmetries on velocities USE symm_base, ONLY : s, t_rev, time_reversal, set_sym_bl, nrot USE io_global, ONLY : ionode_id - USE cell_base, ONLY : bg - USE mp, ONLY : mp_bcast - USE mp_global, ONLY : inter_pool_comm - USE epwcom, ONLY : mp_mesh_k, nkf1, nkf2, nkf3 + USE cell_base, ONLY : bg + USE mp, ONLY : mp_bcast + USE mp_global, ONLY : inter_pool_comm + USE epwcom, ONLY : mp_mesh_k, nkf1, nkf2, nkf3 USE constants_epw, ONLY : eps6 USE noncollin_module, ONLY : noncolin USE io_scattering, ONLY : scattering_read + USE division, ONLY : fkbounds ! IMPLICIT NONE ! @@ -652,6 +820,10 @@ !! Number of points in the BZ corresponding to a point in IBZ INTEGER :: BZtoIBZ_tmp(nkf1*nkf2*nkf3) !! Temporary mapping + INTEGER :: BZtoIBZ(nkf1*nkf2*nkf3) + !! BZ to IBZ mapping + INTEGER :: s_BZtoIBZ(3,3,nkf1*nkf2*nkf3) + !! symmetry ! REAL(KIND=DP) :: ekk !! Energy relative to Fermi level: $$\varepsilon_{n\mathbf{k}}-\varepsilon_F$$ @@ -1549,7 +1721,9 @@ ! ENDDO ! nstemp WRITE(stdout,'(5x)') - WRITE(stdout,'(5x,"Note: Mobility are sorted by ascending values and might not correspond to the expected (x,y,z) axis.")') + WRITE(stdout,'(5x,"Note: Mobility are sorted by ascending values and might not correspond")') + WRITE(stdout,'(5x," to the expected (x,y,z) axis.")') + WRITE(stdout,'(5x)') ! IF (mpime .eq. meta_ionode_id) CLOSE(iufilsigma) ! @@ -1563,38 +1737,6 @@ CALL print_clock ('MOB') WRITE(stdout,'(5x)') ! - !! IF IBTE we want the SRTA solution to be the first iteration of IBTE - !IF (iterative_bte) THEN - ! Fi_all(:,:,:,:) = zero - ! IF ( ABS(efcb(1)) > eps ) Fi_allcb(:,:,:,:) = zero - ! ! - ! DO itemp = 1, nstemp - ! DO ik = 1, nkf - ! ikk = 2 * ik - 1 - ! IF ( minval ( abs(etf (:, ikk) - ef) ) .lt. fsthick ) THEN - ! DO ibnd = 1, ibndmax-ibndmin+1 - ! IF ( vme ) THEN - ! vkk(:,ibnd) = REAL (vmef (:, ibndmin-1+ibnd, ibndmin-1+ibnd, ikk)) - ! ELSE - ! vkk(:,ibnd) = 2.0 * REAL (dmef (:, ibndmin-1+ibnd, ibndmin-1+ibnd, ikk)) - ! ENDIF - ! tau = one / inv_tau_all(itemp,ibnd,ik+lower_bnd-1) - ! Fi_all(:,ibnd,ik+lower_bnd-1,itemp) = vkk(:,ibnd) * tau - ! IF ( ABS(efcb(itemp)) > eps ) THEN - ! tau = one / inv_tau_allcb(itemp,ibnd,ik+lower_bnd-1) - ! Fi_allcb(:,ibnd,ik+lower_bnd-1,itemp) = vkk(:,ibnd) * tau - ! ENDIF - ! ! - ! ENDDO - ! ENDIF - ! ENDDO ! kpoints - ! !DBSP - ! print*,'itemp ',itemp,' ',sum(Fi_all(:,:,:,itemp)), sum(inv_tau_all) - ! print*,'itemp cb',itemp,' ',sum(Fi_allcb(:,:,:,itemp)), sum(inv_tau_allcb) - ! ENDDO ! itemp - ! CALL mp_sum( Fi_all, world_comm ) - ! IF ( ABS(efcb(1)) > eps ) CALL mp_sum( Fi_allcb, world_comm ) - !ENDIF ! RETURN ! diff --git a/EPW/src/transport_iter.f90 b/EPW/src/transport_iter.f90 index ecdc69aa1..c19f60f10 100644 --- a/EPW/src/transport_iter.f90 +++ b/EPW/src/transport_iter.f90 @@ -1,6 +1,6 @@ ! + ! Copyright (C) 2016-2019 Samuel Ponce', Roxana Margine, Feliciano Giustino ! Copyright (C) 2010-2016 Samuel Ponce', Roxana Margine, Carla Verdi, Feliciano Giustino - ! Copyright (C) 2016-2018 Samuel Ponce' ! ! This file is distributed under the terms of the GNU General Public ! License. See the file `LICENSE' in the root directory of the @@ -17,7 +17,8 @@ CONTAINS ! !----------------------------------------------------------------------- - SUBROUTINE iterativebte( iter, iq, ef0, efcb, error_h, error_el, first_cycle, first_time ) + SUBROUTINE ibte( nind, etf_all, vkk_all, wkf_all, trans_prob, ef0, & + sparse_q, sparse_k, sparse_i, sparse_j, sparse_t ) !----------------------------------------------------------------------- !! !! This subroutine computes the scattering rate with the iterative BTE @@ -30,48 +31,60 @@ USE io_global, ONLY : stdout USE cell_base, ONLY : alat, at, omega, bg USE phcom, ONLY : nmodes - USE epwcom, ONLY : fsthick, & + USE epwcom, ONLY : fsthick, mob_maxiter, & eps_acustic, degaussw, nstemp, & system_2d, int_mob, ncarrier, restart, restart_freq,& mp_mesh_k, nkf1, nkf2, nkf3, vme, broyden_beta USE pwcom, ONLY : ef USE elph2, ONLY : ibndmax, ibndmin, etf, nkqf, nkf, wkf, dmef, vmef, & - wf, wqf, xkf, epf17, nqtotf, nkqtotf, inv_tau_all, xqf, & - F_current, Fi_all, F_SERTA, F_currentcb, Fi_allcb, & - F_SERTAcb, inv_tau_allcb, BZtoIBZ, s_BZtoIBZ, map_rebal + wf, xkf, epf17, nqtotf, nkqtotf, & + map_rebal, xqf, wqf, nqf USE transportcom, ONLY : transp_temp, mobilityh_save, mobilityel_save, lower_bnd, & ixkqf_tr, s_BZtoIBZ_full USE constants_epw, ONLY : zero, one, two, pi, kelvin2eV, ryd2ev, & - electron_SI, bohr2ang, ang2cm, hbarJ, eps6 + electron_SI, bohr2ang, ang2cm, hbarJ, eps6, eps8, eps10, & + eps2, eps4, eps80, eps160 USE mp, ONLY : mp_barrier, mp_sum, mp_bcast USE mp_global, ONLY : inter_pool_comm, world_comm USE mp_world, ONLY : mpime USE io_global, ONLY : ionode_id USE symm_base, ONLY : s, t_rev, time_reversal, set_sym_bl, nrot USE io_eliashberg, ONLY : kpmq_map + USE printing, ONLY : print_serta, print_serta_sym, print_mob, print_mob_sym + USE io_scattering, ONLY : Fin_write, Fin_read USE noncollin_module, ONLY : noncolin - USE io_scattering, ONLY : F_write + USE io_files, ONLY : diropn ! IMPLICIT NONE ! - LOGICAL, INTENT (INOUT) :: first_time - LOGICAL, INTENT (INOUT) :: first_cycle - !! Use to determine weather this is the first cycle after restart - INTEGER, INTENT(IN) :: iter - !! Iteration number - INTEGER, INTENT(IN) :: iq - !! Q-point index + INTEGER, INTENT(IN) :: nind + !! Total number of elements per cpu + INTEGER, INTENT(IN) :: sparse_q(nind) + !! Q-point mapping index + INTEGER, INTENT(IN) :: sparse_k(nind) + !! K-point mapping index + INTEGER, INTENT(IN) :: sparse_i(nind) + !! Band mapping index + INTEGER, INTENT(IN) :: sparse_j(nind) + !! Band mapping index + INTEGER, INTENT(IN) :: sparse_t(nind) + !! Temperature mapping index + REAL(KIND=DP), INTENT(IN) :: etf_all(ibndmax-ibndmin+1,nkqtotf/2) + !! Eigenenergies + REAL(KIND=DP), INTENT(IN) :: vkk_all(3,ibndmax-ibndmin+1,nkqtotf/2) + !! Velocity of k + REAL(KIND=DP), INTENT(IN) :: wkf_all(nkqtotf/2) + !! Weight of k + REAL(KIND=DP), INTENT(IN) :: trans_prob(nind) + !! Transition probability REAL(KIND=DP), INTENT(IN) :: ef0(nstemp) - !! Fermi level for the temperature itemp - REAL(KIND=DP), INTENT(IN) :: efcb(nstemp) - !! Second Fermi level for the temperature itemp. Could be unused (0). - REAL(KIND=DP), INTENT(out) :: error_h - !! Error on the hole mobility made in the last iterative step. - REAL(KIND=DP), INTENT(out) :: error_el - !! Error on the electron mobility made in the last iterative step. - ! + !! The Fermi level + ! ! Local variables - INTEGER :: i, iiq + LOGICAL :: exst + INTEGER :: iter, ind, ierr + !! Iteration number in the IBTE + INTEGER :: i, iiq, iq !! Cartesian direction index INTEGER :: j !! Cartesian direction index @@ -105,6 +118,12 @@ !! Number of points in the BZ corresponding to a point in IBZ INTEGER :: BZtoIBZ_tmp(nkf1*nkf2*nkf3) !! Temporary mapping + INTEGER :: BZtoIBZ(nkf1*nkf2*nkf3) + !! BZ to IBZ mapping + INTEGER :: s_BZtoIBZ(3,3,nkf1*nkf2*nkf3) + !! symmetry + INTEGER :: n + !! Use for averaging ! REAL(KIND=DP) :: tau !! Relaxation time @@ -112,933 +131,654 @@ !! Energy relative to Fermi level: $$\varepsilon_{n\mathbf{k}}-\varepsilon_F$$ REAL(KIND=DP) :: ekq !! Energy relative to Fermi level: $$\varepsilon_{m\mathbf{k+q}}-\varepsilon_F$$ - REAL(KIND=DP) :: g2 - !! Electron-phonon matrix elements squared (g2 is Ry^2) - REAL(KIND=DP) :: etemp - !! Temperature in Ry (this includes division by kb) - REAL(KIND=DP) :: w0g1 - !! $$ \delta[\varepsilon_{nk} - \varepsilon_{mk+q} + \omega_{q}] $$ - REAL(KIND=DP) :: w0g2 - !! $$ \delta[\varepsilon_{nk} - \varepsilon_{mk+q} - \omega_{q}] $$ - REAL(KIND=DP) :: inv_wq - !! Inverse phonon frequency. Defined for efficiency reasons. - REAL(KIND=DP) :: inv_etemp - !! Invese temperature inv_etemp = 1/etemp. Defined for efficiency reasons. - REAL(KIND=DP) :: g2_tmp - !! Used to set component to 0 if the phonon freq. is too low. This is defined - !! for efficiency reasons as if statement should be avoided in inner-most loops. - REAL(KIND=DP) :: inv_degaussw - !! 1.0/degaussw. Defined for efficiency reasons. - REAL(KIND=DP) :: wq - !! Phonon frequency $$\omega_{q\nu}$$ on the fine grid. - REAL(KIND=DP) :: wgq - !! Bose-Einstein occupation function $$n_{q\nu}$$ - REAL(KIND=DP) :: fmkq - !! Fermi-Dirac occupation function $$f_{m\mathbf{k+q}}$$ - REAL(KIND=DP) :: trans_prob - !! Transition probability function REAL(KIND=DP) :: vkk(3,ibndmax-ibndmin+1) !! Electronic velocity $$v_{n\mathbf{k}}$$ - REAL(KIND=DP) :: dfnk - !! Derivative Fermi distribution $$-df_{nk}/dE_{nk}$$ - REAL(KIND=DP) :: carrier_density - !! Carrier density [nb of carrier per unit cell] - REAL(KIND=DP) :: fnk - !! Fermi-Dirac occupation function - REAL(KIND=DP) :: mobility - !! Sum of the diagonalized mobilities [cm^2/Vs] - REAL(KIND=DP) :: mobility_xx - !! Mobility along the xx axis after diagonalization [cm^2/Vs] - REAL(KIND=DP) :: mobility_yy - !! Mobility along the yy axis after diagonalization [cm^2/Vs] - REAL(KIND=DP) :: mobility_zz - !! Mobility along the zz axis after diagonalization [cm^2/Vs] - REAL(KIND=DP) :: tdf_sigma(9) - !! Transport distribution function - REAL(KIND=DP) :: Sigma(9,nstemp) - !! Electrical conductivity - REAL(KIND=DP) :: sigma_up(3,3) - !! Conductivity matrix in upper-triangle - REAL(KIND=DP) :: sigma_eig(3) - !! Eigenvalues from the diagonalized conductivity matrix - REAL(KIND=DP) :: sigma_vect(3,3) - !! Eigenvectors from the diagonalized conductivity matrix - REAL(KIND=DP) :: inv_cell - !! Inverse of the volume in [Bohr^{-3}] REAL(kind=DP) :: xkf_all(3,nkqtotf) !! Collect k-point coordinate (and k+q) from all pools in parallel case - REAL(kind=DP) :: xkf_red(3,nkqtotf/2) - !! Collect k-point coordinate from all pools in parallel case - REAL(kind=DP) :: xxq(3) - !! Current q-point - REAL(kind=DP) :: xkk(3) - !! Current k-point on the fine grid - REAL(kind=DP) :: Fi_cart(3) - !! Cartesian Fi_all - REAL(kind=DP) :: Fi_rot(3) - !! Rotated Fi_all by the symmetry operation - REAL(kind=DP) :: v_rot(3) - !! Rotated velocity by the symmetry operation - REAL(kind=DP) :: vk_cart(3) - !! veloctiy in cartesian coordinate - REAL(kind=DP) :: sa(3,3), sb(3,3), sr(3,3) + REAL(kind=DP) :: F_SERTA(3, ibndmax-ibndmin+1, nkqtotf/2, nstemp) + !! SERTA solution + REAL(kind=DP) :: F_in(3, ibndmax-ibndmin+1, nkqtotf/2, nstemp) + !! In solution for iteration i + REAL(kind=DP) :: F_out(3, ibndmax-ibndmin+1, nkqtotf/2, nstemp) + !! In solution for iteration i + REAL(kind=DP) :: F_rot(3) + !! Rotated Fi_in by the symmetry operation + REAL(kind=DP) :: error(nstemp) + !! Error in the hole mobility + REAL(kind=DP) :: av_mob_old(nstemp) + !! Average hole mobility from previous iteration + REAL(kind=DP) :: av_mob(nstemp) + !! Average hole mobility + REAL(kind=DP) :: tmp(ibndmax-ibndmin+1, nkqtotf/2, nstemp) + !REAL(kind=DP) :: tmp2(ibndmax-ibndmin+1, ibndmax-ibndmin+1,nstemp, nkqtotf/2, nqf) + REAL(kind=DP) :: tmp2 + !! Used for the averaging + REAL(kind=DP) :: tmp3(ibndmax-ibndmin+1) + !! Used for the averaging + REAL(kind=DP) :: ekk2 + !! Use for averaging + ! - ! - REAL(KIND=DP), EXTERNAL :: DDOT - !! Dot product function - REAL(KIND=DP), EXTERNAL :: efermig - !! Function that returns the Fermi energy - REAL(KIND=DP), EXTERNAL :: wgauss - !! Compute the approximate theta function. Here computes Fermi-Dirac - REAL(KIND=DP), EXTERNAL :: w0gauss - !! The derivative of wgauss: an approximation to the delta function REAL(kind=DP) :: xkf_tmp (3, nkqtotf) !! Temporary k-point coordinate (dummy variable) REAL(kind=DP) :: wkf_tmp(nkqtotf) !! Temporary k-weights (dummy variable) ! - CALL start_clock ('MOBITER') - ! - inv_cell = 1.0d0/omega - ! for 2d system need to divide by area (vacuum in z-direction) - IF ( system_2d ) & - inv_cell = inv_cell * at(3,3) * alat - ! - ! ! Gather all the k-point coordinate from all the pools - xkf_all(:,:) = zero - xkf_red(:,:) = zero - ! + xkf_all(:,:) = zero + av_mob(:) = zero #ifdef __MPI - ! - CALL poolgather2 ( 3, nkqtotf, nkqf, xkf, xkf_all) + CALL poolgather2 ( 3, nkqtotf, nkqf, xkf, xkf_all) #else - ! xkf_all = xkf +#endif ! -#endif - ! - IF (first_time) THEN - first_time = .FALSE. - DO itemp = 1, nstemp - ! - DO ik = 1, nkf - ! - ikk = 2 * ik - 1 - ikq = ikk + 1 - ! - IF ( minval ( abs(etf (:, ikk) - ef) ) .lt. fsthick ) THEN - DO ibnd = 1, ibndmax-ibndmin+1 - ! - ! vkk(3,nbnd) - velocity for k - IF ( vme ) THEN - ! vmef is in units of Ryd * bohr - vkk(:,ibnd) = REAL (vmef (:, ibndmin-1+ibnd, ibndmin-1+ibnd, ikk)) - ELSE - ! v_(k,i) = 1/m = 2 * dmef (:, i,i,k) - ! 1/m = 2 in Rydberg atomic units - ! dmef is in units of 1/a.u. (where a.u. is bohr) - ! v_(k,i) is in units of Ryd * a.u. - vkk(:,ibnd) = 2.0 * REAL (dmef (:, ibndmin-1+ibnd, ibndmin-1+ibnd, ikk)) - ENDIF - ! - ! The inverse of SERTA - tau = one / inv_tau_all(itemp,ibnd,ik+lower_bnd-1) - F_SERTA(:,ibnd,ik+lower_bnd-1,itemp) = vkk(:,ibnd) * tau - ! - ! In this case we are also computing the scattering rate for another Fermi level position - ! This is used to compute both the electron and hole mobility at the same time. - IF ( ABS(efcb(itemp)) > eps6 ) THEN - tau = one / inv_tau_allcb(1,ibnd,ik+lower_bnd-1) - F_SERTAcb(:,ibnd,ik+lower_bnd-1,itemp) = vkk(:,ibnd) * tau - ENDIF - ! - ENDDO ! ibnd - ENDIF - ENDDO ! ik - ENDDO ! itemp + ! print*,'mp_mesh_k ',mp_mesh_k + ! print*,'mpime ',mpime + ! print*,'nind ',nind + ! print*,'allocated ',ALLOCATED(ixkqf_tr) + ! print*,'allocated s_BZtoIBZ_full',ALLOCATED(s_BZtoIBZ_full) + ! FLUSH(6) + + ! Deal with symmetries + IF (mp_mesh_k) THEN + ALLOCATE(ixkqf_tr(nind), STAT=ierr) + ALLOCATE(s_BZtoIBZ_full(3,3,nind), STAT=ierr) + BZtoIBZ(:) = 0 + s_BZtoIBZ(:,:,:) = 0 + ixkqf_tr(:) = 0 + !call move_alloc(test1, s_BZtoIBZ_full) + s_BZtoIBZ_full(:,:,:) = 0 ! - Fi_all = F_SERTA - CALL mp_sum( Fi_all, world_comm ) - IF ( ABS(efcb(1)) > eps6 ) THEN - Fi_allcb = F_SERTAcb - CALL mp_sum( Fi_allcb, world_comm ) + IF ( mpime .eq. ionode_id ) THEN + ! + CALL set_sym_bl( ) + ! + ! What we get from this call is BZtoIBZ + CALL kpoint_grid_epw ( nrot, time_reversal, .false., s, t_rev, bg, nkf1*nkf2*nkf3, & + nkf1,nkf2,nkf3, nkqtotf_tmp, xkf_tmp, wkf_tmp,BZtoIBZ,s_BZtoIBZ) + ! + BZtoIBZ_tmp(:) = 0 + DO ikbz=1, nkf1*nkf2*nkf3 + BZtoIBZ_tmp(ikbz) = map_rebal( BZtoIBZ( ikbz ) ) + ENDDO + BZtoIBZ(:) = BZtoIBZ_tmp(:) + ! + ENDIF ! mpime + CALL mp_bcast( s_BZtoIBZ, ionode_id, inter_pool_comm ) + CALL mp_bcast( BZtoIBZ, ionode_id, inter_pool_comm ) + ! + DO ind=1, nind + iq = sparse_q( ind ) + ik = sparse_k( ind ) + !print*,'ind ik ',ind, ik + ! + CALL kpmq_map( xkf_all(:, 2*ik-1 ), xqf (:, iq), +1, nkq_abs ) + s_BZtoIBZ_full(:,:,ind) = s_BZtoIBZ(:,:,nkq_abs) + ixkqf_tr(ind) = BZtoIBZ(nkq_abs) + !print*,'ind iq ik ixkqf_tr ',ind, iq, ik, ixkqf_tr(ind), s_BZtoIBZ_full(1,1,ind) + ENDDO + ! + ENDIF + ! + ! First computes the SERTA solution as the first step of the IBTE + F_SERTA(:,:,:,:) = zero + tmp(:,:,:) = zero + !tmp2(:,:,:,:,:) = zero + ! + DO ind=1, nind + iq = sparse_q( ind ) + ik = sparse_k( ind ) + ibnd = sparse_i( ind ) + jbnd = sparse_j( ind ) + itemp = sparse_t( ind ) + ! + tmp(ibnd, ik, itemp) = tmp(ibnd, ik, itemp) + trans_prob(ind) + !tmp2(jbnd, ibnd, itemp, ik, iq) = trans_prob(ind) + + !IF (ik==2 .and. ibnd ==2 .and. itemp ==2) print*,'ind tmp ', ind, tmp(ibnd, ik, itemp) + + !IF (ik==2) print*,ind, trans_prob(ind) + !print*,'ind iq ik ibnd jbnd itemp ',ind, iq, ik, ibnd, jbnd, itemp + !print*,'tmp ',tmp(ibnd, ik, itemp) + ENDDO + !print*,'ind=10, iq==1, ik==2, ibnd=2, jbnd=2, itemp==1 ', trans_prob(10) + ! + CALL mp_sum(tmp, world_comm) + ! + ! Average over degenerate eigenstates: + WRITE(stdout,'(5x,"Average over degenerate eigenstates is performed")') + ! + tmp3(:) = zero + DO itemp=1, nstemp + DO ik = 1, nkqtotf/2 + ! + DO ibnd = 1, ibndmax-ibndmin+1 + ekk = etf_all (ibndmin-1+ibnd, ik) + n = 0 + tmp2 = 0.0_DP + DO jbnd = 1, ibndmax-ibndmin+1 + ekk2 = etf_all (ibndmin-1+jbnd, ik) + IF ( ABS(ekk2-ekk) < eps6 ) THEN + n = n + 1 + tmp2 = tmp2 + tmp(ibnd,ik,itemp) + ENDIF + ! + ENDDO ! jbnd + tmp3(ibnd) = tmp2 / float(n) + ! + ENDDO ! ibnd + tmp(:,ik,itemp) = tmp3(:) + ! + ENDDO ! nkqtotf + ENDDO ! itemp + ! + ! + DO itemp=1, nstemp + DO ik=1, nkqtotf/2 + DO ibnd=1, ibndmax-ibndmin+1 + IF ( ABS(tmp(ibnd, ik, itemp)) > eps160 ) THEN + F_SERTA(:, ibnd, ik, itemp) = vkk_all(:,ibnd,ik) / ( two * tmp(ibnd,ik,itemp) ) + ENDIF + ENDDO + !IF (itemp==2) print*,'ik ',ik, SUM(F_SERTA(:,:,ik,2)), SUM(vkk_all(:,:,ik)) + ENDDO + ENDDO + ! + !print*,'F_SERTA ',SUM(F_SERTA) + !print*,'trans_prob ',trans_prob(1:5) + !print*,'F_SERTA before ',F_SERTA(:,1,1,1) + ! Now compute and print the electron and hole mobility of SERTA + IF (mp_mesh_k) THEN + ! Use k-point symmetry + CALL print_serta_sym(F_SERTA, BZtoIBZ, s_BZtoIBZ, vkk_all, etf_all, wkf_all, ef0) + ELSE + ! No symmetry + CALL print_serta(F_SERTA, vkk_all, etf_all, wkf_all, ef0) + ENDIF + !STOP + !print*,'F_SERTA after ',F_SERTA(:,1,1,1) + ! + ! NOW solve IBTE + + ! Read from file + iter = 1 + F_in(:,:,:,:) = zero + IF (ncarrier > 1E5) THEN + CALL Fin_read(iter, F_in, av_mob_old, .TRUE.) + ENDIF + ! + IF (ncarrier < -1E5) THEN + CALL Fin_read(iter, F_in, av_mob_old, .FALSE.) + ENDIF + !write(*,*)'F_in ',sum(F_in) + !write(*,*)'av_mob_old ',av_mob_old + ! + ! If it is the first time, put to SERTA + IF (iter == 1) THEN + F_in(:,:,:,:) = F_SERTA(:,:,:,:) + av_mob_old(:) = 0.0 + ENDIF + ! + F_out(:,:,:,:) = zero + error(:) = 1000 + ! + ! Now compute the Iterative solution for electron or hole + WRITE(stdout,'(5x,a)') ' ' + WRITE(stdout,'(5x,a)') repeat('=',67) + WRITE(stdout,'(5x,"Start solving iterative Boltzmann Transport Equation")') + WRITE(stdout,'(5x,a/)') repeat('=',67) + ! + DO WHILE (MAXVAL(error) > eps6) + WRITE(stdout,'(/5x,"Iteration number:", i10," "/)') iter + ! + IF (iter > mob_maxiter) THEN + WRITE(stdout,'(5x,a)') repeat('=',67) + WRITE(stdout,'(5x,"The iteration reached the maximum but did not converge.")') + WRITE(stdout,'(5x,a/)') repeat('=',67) + exit ENDIF ! IF (mp_mesh_k) THEN - IF ( .not. ALLOCATED(ixkqf_tr) ) ALLOCATE(ixkqf_tr(nkf,nqtotf)) - IF ( .not. ALLOCATED(s_BZtoIBZ_full) ) ALLOCATE(s_BZtoIBZ_full(3,3,nkf,nqtotf)) - ixkqf_tr(:,:) = 0 - s_BZtoIBZ_full(:,:,:,:) = 0 - ! - IF ( mpime .eq. ionode_id ) THEN - ! - CALL set_sym_bl( ) - ! - ! What we get from this call is BZtoIBZ - CALL kpoint_grid_epw ( nrot, time_reversal, .false., s, t_rev, bg, nkf1*nkf2*nkf3, & - nkf1,nkf2,nkf3, nkqtotf_tmp, xkf_tmp, wkf_tmp,BZtoIBZ,s_BZtoIBZ) - ! - DO ik = 1, nkqtotf/2 - ikk = 2 * ik - 1 - xkf_red(:,ik) = xkf_all(:,ikk) - ENDDO + ! Use k-point symmetry + DO ind=1, nind ! - BZtoIBZ_tmp(:) = 0 - DO ikbz=1, nkf1*nkf2*nkf3 - BZtoIBZ_tmp(ikbz) = map_rebal( BZtoIBZ( ikbz ) ) - ENDDO - BZtoIBZ(:) = BZtoIBZ_tmp(:) + F_rot(:) = zero + iq = sparse_q( ind ) + ik = sparse_k( ind ) + ibnd = sparse_i( ind ) + jbnd = sparse_j( ind ) + itemp = sparse_t( ind ) ! - ENDIF ! mpime - CALL mp_bcast( xkf_red, ionode_id, inter_pool_comm ) - CALL mp_bcast( s_BZtoIBZ, ionode_id, inter_pool_comm ) - CALL mp_bcast( BZtoIBZ, ionode_id, inter_pool_comm ) - ! - DO ik = 1, nkf - ! - DO iiq=1, nqtotf - ! - CALL kpmq_map( xkf_red(:,ik+lower_bnd-1), xqf (:, iiq), +1, nkq_abs ) - ! - ! We want to map k+q onto the full fine k and keep the symm that bring - ! that point onto the IBZ one. - s_BZtoIBZ_full(:,:,ik,iiq) = s_BZtoIBZ(:,:,nkq_abs) - ! - ixkqf_tr(ik,iiq) = BZtoIBZ(nkq_abs) - ! - ENDDO ! q-loop - ENDDO ! k-loop - ENDIF ! mp_mesh_k - ! - ENDIF ! first_time - ! - !print*,'Start iterative -----------------', iq - !print*,'Fi_all ',SUM(Fi_all) - !print*,'Fi_allcb ',SUM(Fi_allcb) - !print*,'F_current ',sum(F_current) - !print*,'F_currentcb ',sum(F_currentcb) - !print*,'F_SERTA ',sum(F_SERTA) - !print*,'F_SERTAcb ',sum(F_SERTAcb) - ! - ! In the case of a restart do not add the first step - IF (first_cycle) THEN - first_cycle = .FALSE. - ELSE - DO itemp = 1, nstemp - etemp = transp_temp(itemp) - inv_etemp = 1.0/etemp - inv_degaussw = 1.0/degaussw - ! - IF(mp_mesh_k) THEN ! Use IBZ k-point grid - ! - DO ik = 1, nkf - ! - ikk = 2 * ik - 1 - ikq = ikk + 1 - ! - ! We are not consistent with ef from ephwann_shuffle but it should not - ! matter if fstick is large enough. - IF ( ( minval ( abs(etf (:, ikk) - ef) ) .lt. fsthick ) .AND. & - ( minval ( abs(etf (:, ikq) - ef) ) .lt. fsthick ) ) THEN - ! - DO imode = 1, nmodes - ! - ! the phonon frequency and bose occupation - wq = wf (imode, iq) - ! - ! SP : Avoid if statement in inner loops - ! the coupling from Gamma acoustic phonons is negligible - IF ( wq .gt. eps_acustic ) THEN - inv_wq = 1.0/( two * wq ) - wgq = wgauss( -wq*inv_etemp, -99) - wgq = wgq / ( one - two * wgq ) - g2_tmp = 1.0 - ELSE - inv_wq = 0.0 - wgq = 0.0 - g2_tmp = 0.0 - ENDIF - ! - DO ibnd = 1, ibndmax-ibndmin+1 - ! - ! energy at k (relative to Ef) - ekk = etf (ibndmin-1+ibnd, ikk) - ef0(itemp) - ! - DO jbnd = 1, ibndmax-ibndmin+1 - ! - ! energy and fermi occupation at k+q - ekq = etf (ibndmin-1+jbnd, ikq) - ef0(itemp) - fmkq = wgauss( -ekq*inv_etemp, -99) - ! - ! here we take into account the zero-point sqrt(hbar/2M\omega) - ! with hbar = 1 and M already contained in the eigenmodes - ! g2 is Ry^2, wkf must already account for the spin factor - ! - g2 = (abs(epf17(jbnd, ibnd, imode, ik))**two) * inv_wq * g2_tmp - ! - ! delta[E_k - E_k+q + w_q] and delta[E_k - E_k+q - w_q] - w0g1 = w0gauss( (ekk-ekq+wq) * inv_degaussw, 0) * inv_degaussw - w0g2 = w0gauss( (ekk-ekq-wq) * inv_degaussw, 0) * inv_degaussw - ! - trans_prob = pi * wqf(iq) * g2 * & - ( (fmkq+wgq)*w0g1 + (one-fmkq+wgq)*w0g2 ) - ! - CALL cryst_to_cart(1,Fi_all(:,jbnd,ixkqf_tr(ik,iq),itemp),at,-1) - - CALL dgemv( 'n', 3, 3, 1.d0,& - REAL(s_BZtoIBZ_full(:,:,ik,iq), kind=DP), 3, Fi_all(:,jbnd,ixkqf_tr(ik,iq),itemp),1 ,0.d0 , Fi_rot(:), 1 ) - CALL cryst_to_cart(1,Fi_all(:,jbnd,ixkqf_tr(ik,iq),itemp),bg,1) - CALL cryst_to_cart(1,Fi_rot,bg,1) - ! - F_current(:,ibnd,ik+lower_bnd-1,itemp) = F_current(:,ibnd,ik+lower_bnd-1,itemp) +& - two * trans_prob * Fi_rot - ! - ENDDO !jbnd - ! - IF ( ABS(efcb(itemp)) > eps6 ) THEN - ekk = etf (ibndmin-1+ibnd, ikk) - efcb(itemp) - ! - DO jbnd = 1, ibndmax-ibndmin+1 - ! - ! energy and fermi occupation at k+q - ekq = etf (ibndmin-1+jbnd, ikq) - efcb(itemp) - fmkq = wgauss( -ekq*inv_etemp, -99) - ! - ! here we take into account the zero-point sqrt(hbar/2M\omega) - ! with hbar = 1 and M already contained in the eigenmodes - ! g2 is Ry^2, wkf must already account for the spin factor - ! - g2 = (abs(epf17(jbnd, ibnd, imode, ik))**two) * inv_wq * g2_tmp - ! - ! delta[E_k - E_k+q + w_q] and delta[E_k - E_k+q - w_q] - w0g1 = w0gauss( (ekk-ekq+wq) * inv_degaussw, 0) * inv_degaussw - w0g2 = w0gauss( (ekk-ekq-wq) * inv_degaussw, 0) * inv_degaussw - ! - trans_prob = pi * wqf(iq) * g2 * & - ( (fmkq+wgq)*w0g1 + (one-fmkq+wgq)*w0g2 ) - ! - CALL cryst_to_cart(1,Fi_allcb(:,jbnd,ixkqf_tr(ik,iq),itemp),at,-1) - - CALL dgemv( 'n', 3, 3, 1.d0,& - REAL(s_BZtoIBZ_full(:,:,ik,iq), kind=DP), 3, & - Fi_allcb(:,jbnd,ixkqf_tr(ik,iq),itemp),1 ,0.d0 , Fi_rot(:), 1 ) - CALL cryst_to_cart(1,Fi_allcb(:,jbnd,ixkqf_tr(ik,iq),itemp),bg,1) - CALL cryst_to_cart(1,Fi_rot,bg,1) - ! - F_currentcb(:,ibnd,ik+lower_bnd-1,itemp) = F_currentcb(:,ibnd,ik+lower_bnd-1,itemp) +& - two * trans_prob * Fi_rot - ! - ENDDO !jbnd - ! - ENDIF ! efcb - ! - ENDDO !ibnd - ! - ENDDO !imode - ! - ENDIF ! endif fsthick - ! - ENDDO ! end loop on k + !print*,'before F_in ',ind,F_in(:, jbnd, ixkqf_tr(ind), itemp) + CALL cryst_to_cart(1,F_in(:, jbnd, ixkqf_tr(ind), itemp), at, -1) + !print*,'after F_in ',ind,F_in(:, jbnd, ixkqf_tr(ind), itemp) + CALL dgemv( 'n', 3, 3, 1.d0,& + REAL(s_BZtoIBZ_full(:,:,ind), kind=DP), 3, F_in(:, jbnd, ixkqf_tr(ind), itemp),1 ,0.d0 , F_rot(:), 1 ) + !print*,'before F_rot ',ind, F_rot + CALL cryst_to_cart(1, F_in(:, jbnd, ixkqf_tr(ind), itemp), bg, 1) + CALL cryst_to_cart(1,F_rot,bg,1) + + !print*,'after F_rot ',ind,F_rot(:) + F_out(:, ibnd, ik, itemp) = F_out(:, ibnd, ik, itemp) + two * trans_prob(ind) * F_rot(:) ! - ELSE ! Now the case with FULL k-point grid. - ! We need to recast xkf_all with only the full k point (not all k and k+q) - DO ik = 1, nkqtotf/2 - ikk = 2 * ik - 1 - xkf_red(:,ik) = xkf_all(:,ikk) - ENDDO - ! We do some code dupplication wrt to above to avoid branching in a loop. + ENDDO + ELSE + DO ind=1, nind + ! + iq = sparse_q( ind ) + ik = sparse_k( ind ) + ibnd = sparse_i( ind ) + jbnd = sparse_j( ind ) + itemp = sparse_t( ind ) + ! We need F_in at k+q point + CALL kpmq_map( xkf_all(:, 2*ik-1 ), xqf (:, iq), +1, nkq_abs ) ! - DO ik = 1, nkf - ! - ikk = 2 * ik - 1 - ikq = ikk + 1 - ! - ! We need to find F_{mk+q}^i (Fi_all). The grids need to be commensurate ! - !CALL ktokpmq ( xk (:, ik), xq, +1, ipool, nkq, nkq_abs ) - xxq = xqf (:, iq) - xkk = xkf (:, ikk) - CALL cryst_to_cart (1, xkk, bg, +1) - CALL cryst_to_cart (1, xxq, bg, +1) - - !xkq = xkk + xxq - ! - ! Note: In this case, Fi_all contains all the k-point across all pools. - ! Therefore in the call below, ipool and nkq are dummy variable. - ! We only want the global index for k+q ==> nkq_abs - CALL ktokpmq_fine ( xkf_red ,xkk, xxq, +1, ipool, nkq, nkq_abs ) - ! - ! We are not consistent with ef from ephwann_shuffle but it should not - ! matter if fstick is large enough. - IF ( ( minval ( abs(etf (:, ikk) - ef) ) .lt. fsthick ) .AND. & - ( minval ( abs(etf (:, ikq) - ef) ) .lt. fsthick ) ) THEN - ! - DO imode = 1, nmodes - ! - ! the phonon frequency and bose occupation - wq = wf (imode, iq) - ! - ! SP : Avoid if statement in inner loops - ! the coupling from Gamma acoustic phonons is negligible - IF ( wq .gt. eps_acustic ) THEN - inv_wq = 1.0/( two * wq ) - wgq = wgauss( -wq*inv_etemp, -99) - wgq = wgq / ( one - two * wgq ) - g2_tmp = 1.0 - ELSE - inv_wq = 0.0 - wgq = 0.0 - g2_tmp = 0.0 - ENDIF - ! - DO ibnd = 1, ibndmax-ibndmin+1 - ! - ! energy at k (relative to Ef) - ekk = etf (ibndmin-1+ibnd, ikk) - ef0(itemp) - ! - DO jbnd = 1, ibndmax-ibndmin+1 - ! - ! energy and fermi occupation at k+q - ekq = etf (ibndmin-1+jbnd, ikq) - ef0(itemp) - fmkq = wgauss( -ekq*inv_etemp, -99) - ! - ! here we take into account the zero-point sqrt(hbar/2M\omega) - ! with hbar = 1 and M already contained in the eigenmodes - ! g2 is Ry^2, wkf must already account for the spin factor - ! - g2 = (abs(epf17(jbnd, ibnd, imode, ik))**two) * inv_wq * g2_tmp - ! - ! delta[E_k - E_k+q + w_q] and delta[E_k - E_k+q - w_q] - w0g1 = w0gauss( (ekk-ekq+wq) * inv_degaussw, 0) * inv_degaussw - w0g2 = w0gauss( (ekk-ekq-wq) * inv_degaussw, 0) * inv_degaussw - ! - trans_prob = pi * wqf(iq) * g2 * & - ( (fmkq+wgq)*w0g1 + (one-fmkq+wgq)*w0g2 ) - ! - ! IBTE - F_current(:,ibnd,ik+lower_bnd-1,itemp) = F_current(:,ibnd,ik+lower_bnd-1,itemp) +& - two * trans_prob * Fi_all(:,jbnd,nkq_abs,itemp) - ! - ENDDO !jbnd - ! - IF ( ABS(efcb(itemp)) > eps6 ) THEN - ! energy at k (relative to Ef) - ekk = etf (ibndmin-1+ibnd, ikk) - efcb(itemp) - ! - DO jbnd = 1, ibndmax-ibndmin+1 - ! - ! energy and fermi occupation at k+q - ekq = etf (ibndmin-1+jbnd, ikq) - efcb(itemp) - fmkq = wgauss( -ekq*inv_etemp, -99) - ! - ! here we take into account the zero-point sqrt(hbar/2M\omega) - ! with hbar = 1 and M already contained in the eigenmodes - ! g2 is Ry^2, wkf must already account for the spin factor - ! - g2 = (abs(epf17(jbnd, ibnd, imode, ik))**two) * inv_wq * g2_tmp - ! - ! delta[E_k - E_k+q + w_q] and delta[E_k - E_k+q - w_q] - w0g1 = w0gauss( (ekk-ekq+wq) * inv_degaussw, 0) * inv_degaussw - w0g2 = w0gauss( (ekk-ekq-wq) * inv_degaussw, 0) * inv_degaussw - ! - trans_prob = pi * wqf(iq) * g2 * & - ( (fmkq+wgq)*w0g1 + (one-fmkq+wgq)*w0g2 ) - ! - ! IBTE - F_currentcb(:,ibnd,ik+lower_bnd-1,itemp) = F_currentcb(:,ibnd,ik+lower_bnd-1,itemp) +& - two * trans_prob * Fi_allcb(:,jbnd,nkq_abs,itemp) - ! - ENDDO !jbnd - ! - ENDIF - ! - ENDDO !ibnd - ! - ENDDO !imode - ! - ENDIF ! endif fsthick - ! - ENDDO ! end loop on k - ! - ENDIF ! mp_mesh_k - ! - ENDDO ! itemp - ! - ! Creation of a restart point - IF (restart) THEN - IF ( MOD(iq,restart_freq) == 0 .or. iq == nqtotf ) THEN - WRITE(stdout, '(a)' ) ' Creation of a restart point' - ! - ! The mp_sum will aggreage the results on each k-points. - CALL mp_sum( F_current, inter_pool_comm ) - ! - IF ( ABS(efcb(1)) > eps6 ) THEN - CALL mp_sum( F_currentcb, inter_pool_comm) - CALL F_write(iter, iq, nqtotf, nkqtotf/2, error_h, error_el, .TRUE.) - ELSE - CALL F_write(iter, iq, nqtotf, nkqtotf/2, error_h, error_el, .FALSE.) - ENDIF - ! - ENDIF + F_out(:, ibnd, ik, itemp) = F_out(:, ibnd, ik, itemp) + two * trans_prob(ind) * F_in(:, jbnd, nkq_abs, itemp) + ! + ENDDO ENDIF - ! - ENDIF ! first_cycle - ! - ! - ! The k points are distributed among pools: here we collect them - ! - IF ( iq .eq. nqtotf ) THEN - ! + ! + CALL mp_sum(F_out, world_comm) + ! DO itemp = 1, nstemp - DO ik = 1, nkf - ikk = 2 * ik - 1 - IF ( minval ( abs(etf (:, ikk) - ef) ) .lt. fsthick ) THEN - DO ibnd = 1, ibndmax-ibndmin+1 - tau = one / inv_tau_all(itemp,ibnd,ik+lower_bnd-1) - F_current(:,ibnd,ik+lower_bnd-1,itemp) = F_SERTA(:,ibnd,ik+lower_bnd-1,itemp) +& - tau * F_current(:,ibnd,ik+lower_bnd-1,itemp) - IF ( ABS(efcb(itemp)) > eps6 ) THEN - tau = one / inv_tau_allcb(itemp,ibnd,ik+lower_bnd-1) - F_currentcb(:,ibnd,ik+lower_bnd-1,itemp) = F_SERTAcb(:,ibnd,ik+lower_bnd-1,itemp) +& - tau * F_currentcb(:,ibnd,ik+lower_bnd-1,itemp) - ENDIF - ENDDO - ENDIF + DO ik = 1, nkqtotf/2 + DO ibnd = 1, ibndmax-ibndmin+1 + IF ( ABS(tmp(ibnd, ik, itemp)) > eps160 ) THEN + F_out(:, ibnd, ik, itemp) = F_SERTA(:, ibnd, ik, itemp) +& + F_out(:, ibnd, ik, itemp) / ( two * tmp(ibnd, ik, itemp) ) + ENDIF + ENDDO ENDDO ENDDO - ! - CALL mp_sum( F_current, inter_pool_comm ) - IF ( ABS(efcb(1)) > eps6 ) CALL mp_sum( F_currentcb, inter_pool_comm ) - ! - ! The next Fi is equal to the current Fi+1 F_current. - ! Addition of possible linear mixing - Fi_all = (1.0 - broyden_beta ) * Fi_all + broyden_beta * F_current - ! - F_current = zero - ! - IF ( ABS(efcb(1)) > eps6 ) THEN - Fi_allcb = F_currentcb - F_currentcb = zero + ! + IF (mp_mesh_k) THEN + CALL print_mob_sym(F_out, BZtoIBZ, s_BZtoIBZ, vkk_all, etf_all, wkf_all, ef0, av_mob) + ELSE + CALL print_mob(F_out, vkk_all, etf_all, wkf_all, ef0, av_mob) ENDIF + ! + ! Computes the error + DO itemp = 1, nstemp + error(itemp) = ABS( av_mob(itemp) - av_mob_old(itemp) ) + ENDDO + av_mob_old = av_mob + WRITE(stdout,'(a)') + WRITE(stdout,'(45x, 1E18.6, a)') MAXVAL(error), ' Err' ! - ! From the F, we compute the HOLE conductivity - IF (int_mob .OR. (ncarrier < -1E5)) THEN - WRITE(stdout,'(/5x,a)') repeat('=',67) - WRITE(stdout,'(5x,"Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs]")') - WRITE(stdout,'(5x,a/)') repeat('=',67) - ! - DO itemp = 1, nstemp - etemp = transp_temp(itemp) - ! - IF ( itemp .eq. 1 ) THEN - Sigma(:,:) = zero - tdf_sigma(:) = zero - ENDIF - ! - DO ik = 1, nkf - ikk = 2 * ik - 1 - IF ( minval ( abs(etf (:, ikk) - ef) ) .lt. fsthick ) THEN - ! - DO ibnd = 1, ibndmax-ibndmin+1 - ! This selects only valence bands for hole conduction - IF (etf (ibndmin-1+ibnd, ikk) < ef0(itemp) ) THEN - ! - tdf_sigma(:) = zero - IF ( vme ) THEN - vkk(:,ibnd) = REAL (vmef (:, ibndmin-1+ibnd, ibndmin-1+ibnd,ikk)) - ELSE - vkk(:,ibnd) = 2.0 * REAL (dmef (:, ibndmin-1+ibnd, ibndmin-1+ibnd,ikk)) - ENDIF - ! - ! Use k-point symmetries. - IF (mp_mesh_k) THEN - ! - vk_cart(:) = vkk(:,ibnd) - Fi_cart(:) = Fi_all(:,ibnd,ik+lower_bnd-1,itemp) - ! - ! Loop on full BZ - nb = 0 - DO ikbz=1, nkf1*nkf2*nkf3 - ! If the k-point from the full BZ is related by a symmetry operation - ! to the current k-point, then take it. - IF (BZtoIBZ(ikbz) == ik+lower_bnd-1) THEN - nb = nb + 1 - ! Transform the symmetry matrix from Crystal to cartesian - sa (:,:) = dble ( s_BZtoIBZ(:,:,ikbz) ) - sb = matmul ( bg, sa ) - sr (:,:) = matmul ( at, transpose (sb) ) - CALL dgemv( 'n', 3, 3, 1.d0,& - sr, 3, vk_cart(:),1 ,0.d0 , v_rot(:), 1 ) - ! - CALL dgemv( 'n', 3, 3, 1.d0,& - sr, 3, Fi_cart(:),1 ,0.d0 , Fi_rot(:), 1 ) - ! - ij = 0 - DO j = 1, 3 - DO i = 1, 3 - ij = ij + 1 - ! The factor two in the weight at the end is to account for spin - IF (noncolin) THEN - tdf_sigma(ij) = tdf_sigma(ij) + ( v_rot(i) * Fi_rot(j) ) * 1.0 / (nkf1*nkf2*nkf3) - ELSE - tdf_sigma(ij) = tdf_sigma(ij) + ( v_rot(i) * Fi_rot(j) ) * 2.0 / (nkf1*nkf2*nkf3) - ENDIF - ENDDO - ENDDO - ENDIF - ENDDO ! ikbz - IF (noncolin) THEN - IF (ABS(nb*1.0/(nkf1*nkf2*nkf3) - wkf(ikk)) > eps6) THEN - CALL errore ('transport', & - &' The number of kpoint in the IBZ is not equal to the weight', 1) - ENDIF - ELSE - IF (ABS(nb*2.0/(nkf1*nkf2*nkf3) - wkf(ikk)) > eps6) THEN - CALL errore ('transport', & - &' The number of kpoint in the IBZ is not equal to the weight', 1) - ENDIF - ENDIF - ! withtout symmetries - ELSE - ! - ij = 0 - DO j = 1, 3 - DO i = 1, 3 - ij = ij + 1 - tdf_sigma(ij) = vkk(i,ibnd) * Fi_all(j,ibnd,ik+lower_bnd-1,itemp) * wkf(ikk) - ENDDO - ENDDO - ! - ENDIF ! mp_mesh_k - ! - ! energy at k (relative to Ef) - ekk = etf (ibndmin-1+ibnd, ikk) - ef0(itemp) - ! - ! derivative Fermi distribution - ! (-df_nk/dE_nk) = (f_nk)*(1-f_nk)/ (k_B T) - dfnk = w0gauss( ekk / etemp, -99 ) / etemp - ! - ! electrical conductivity - Sigma(:,itemp) = Sigma(:,itemp) + dfnk * tdf_sigma(:) - ENDIF - ENDDO ! iband - ENDIF ! fsthick - ENDDO ! ik - ! - ! The k points are distributed among pools: here we collect them - ! - CALL mp_sum( Sigma(:,:), inter_pool_comm ) - CALL mp_barrier(inter_pool_comm) - ! - carrier_density = 0.0 - ! - DO ik = 1, nkf - ikk = 2 * ik - 1 - DO ibnd = 1, ibndmax-ibndmin+1 - ! This selects only valence bands for hole conduction - IF (etf (ibndmin-1+ibnd, ikk) < ef0(itemp) ) THEN - ! energy at k (relative to Ef) - ekk = etf (ibndmin-1+ibnd, ikk) - ef0(itemp) - fnk = wgauss( -ekk / etemp, -99) - ! The wkf(ikk) already include a factor 2 - carrier_density = carrier_density + wkf(ikk) * (1.0d0 - fnk ) - ENDIF - ENDDO - ENDDO - ! - CALL mp_sum( carrier_density, inter_pool_comm ) - CALL mp_barrier(inter_pool_comm) - ! - sigma_up(:,:) = zero - sigma_up(1,1) = Sigma(1,itemp) - sigma_up(1,2) = Sigma(2,itemp) - sigma_up(1,3) = Sigma(3,itemp) - sigma_up(2,1) = Sigma(4,itemp) - sigma_up(2,2) = Sigma(5,itemp) - sigma_up(2,3) = Sigma(6,itemp) - sigma_up(3,1) = Sigma(7,itemp) - sigma_up(3,2) = Sigma(8,itemp) - sigma_up(3,3) = Sigma(9,itemp) - ! - ! Diagonalize the conductivity matrix - CALL rdiagh(3,sigma_up,3,sigma_eig,sigma_vect) - ! - mobility_xx = ( sigma_eig(1) * electron_SI * ( bohr2ang * ang2cm )**2) /( carrier_density * hbarJ) - mobility_yy = ( sigma_eig(2) * electron_SI * ( bohr2ang * ang2cm )**2) /( carrier_density * hbarJ) - mobility_zz = ( sigma_eig(3) * electron_SI * ( bohr2ang * ang2cm )**2) /( carrier_density * hbarJ) - mobility = (mobility_xx+mobility_yy+mobility_zz)/3 - ! carrier_density in cm^-1 - carrier_density = carrier_density * inv_cell * ( bohr2ang * ang2cm )**(-3) - WRITE(stdout,'(5x, 1f8.3, 1f12.4, 1E19.6, 1E19.6, a)') etemp * ryd2ev /kelvin2eV, & - ef0(itemp)*ryd2ev, carrier_density, mobility_xx, ' x-axis' - WRITE(stdout,'(45x, 1E18.6, a)') mobility_yy, ' y-axis' - WRITE(stdout,'(45x, 1E18.6, a)') mobility_zz, ' z-axis' - WRITE(stdout,'(45x, 1E18.6, a)') mobility, ' avg' - ! - error_h = ABS(mobility-mobilityh_save(itemp)) - mobilityh_save(itemp) = mobility - WRITE(stdout,'(47x, 1E16.4, a)') error_h, ' Err' - ! - ENDDO ! itemp - ENDIF ! holes mobility - ! From the F, we compute the ELECTRON conductivity - IF (int_mob .OR. (ncarrier > 1E5)) THEN - WRITE(stdout,'(/5x,a)') repeat('=',67) - WRITE(stdout,'(5x,"Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs]")') - WRITE(stdout,'(5x,a/)') repeat('=',67) - ! - Sigma(:,:) = zero - tdf_sigma(:) = zero - DO itemp = 1, nstemp - etemp = transp_temp(itemp) - ! - DO ik = 1, nkf - ikk = 2 * ik - 1 - IF ( minval ( abs(etf (:, ikk) - ef) ) .lt. fsthick ) THEN - DO ibnd = 1, ibndmax-ibndmin+1 - IF ( ABS(efcb(itemp)) < eps6 ) THEN ! Case with 1 Fermi level - ! This selects only conduction bands for electron conduction - IF (etf (ibndmin-1+ibnd, ikk) > ef0(itemp) ) THEN - tdf_sigma(:) = zero - IF ( vme ) THEN - vkk(:,ibnd) = REAL (vmef (:, ibndmin-1+ibnd, ibndmin-1+ibnd,ikk)) - ELSE - vkk(:,ibnd) = 2.0 * REAL (dmef (:, ibndmin-1+ibnd, ibndmin-1+ibnd,ikk)) - ENDIF - ! Use k-point symmetries. - IF (mp_mesh_k) THEN - ! - vk_cart(:) = vkk(:,ibnd) - Fi_cart(:) = Fi_all(:,ibnd,ik+lower_bnd-1,itemp) - ! - ! Loop on full BZ - nb = 0 - DO ikbz=1, nkf1*nkf2*nkf3 - ! If the k-point from the full BZ is related by a symmetry operation - ! to the current k-point, then take it. - IF (BZtoIBZ(ikbz) == ik+lower_bnd-1) THEN - nb = nb + 1 - ! Transform the symmetry matrix from Crystal to cartesian - sa (:,:) = dble ( s_BZtoIBZ(:,:,ikbz) ) - sb = matmul ( bg, sa ) - sr (:,:) = matmul ( at, transpose (sb) ) - CALL dgemv( 'n', 3, 3, 1.d0,& - sr, 3, vk_cart(:),1 ,0.d0 , v_rot(:), 1 ) - ! - CALL dgemv( 'n', 3, 3, 1.d0,& - sr, 3, Fi_cart(:),1 ,0.d0 , Fi_rot(:), 1 ) - ! - ij = 0 - DO j = 1, 3 - DO i = 1, 3 - ij = ij + 1 - ! The factor two in the weight at the end is to account for spin - IF (noncolin) THEN - tdf_sigma(ij) = tdf_sigma(ij) + ( v_rot(i) * Fi_rot(j) ) * 1.0 / (nkf1*nkf2*nkf3) - ELSE - tdf_sigma(ij) = tdf_sigma(ij) + ( v_rot(i) * Fi_rot(j) ) * 2.0 / (nkf1*nkf2*nkf3) - ENDIF - ENDDO - ENDDO - ENDIF - ENDDO ! ikbz - IF (noncolin) THEN - IF (ABS(nb*1.0/(nkf1*nkf2*nkf3) - wkf(ikk)) > eps6) THEN - CALL errore ('transport', & - &' The number of kpoint in the IBZ is not equal to the weight', 1) - ENDIF - ELSE - IF (ABS(nb*2.0/(nkf1*nkf2*nkf3) - wkf(ikk)) > eps6) THEN - CALL errore ('transport', & - &' The number of kpoint in the IBZ is not equal to the weight', 1) - ENDIF - ENDIF - ! withtout symmetries - ELSE - ! - ij = 0 - DO j = 1, 3 - DO i = 1, 3 - ij = ij + 1 - tdf_sigma(ij) = vkk(i,ibnd) * Fi_all(j,ibnd,ik+lower_bnd-1,itemp) * wkf(ikk) - ENDDO - ENDDO - ! - ENDIF ! mp_mesh_k - ! - ! energy at k (relative to Ef) - ekk = etf (ibndmin-1+ibnd, ikk) - ef0(itemp) - ! - ! derivative Fermi distribution - ! (-df_nk/dE_nk) = (f_nk)*(1-f_nk)/ (k_B T) - dfnk = w0gauss( ekk / etemp, -99 ) / etemp - ! - ! electrical conductivity - Sigma(:,itemp) = Sigma(:,itemp) + dfnk * tdf_sigma(:) - ! - ENDIF - ELSE ! In this case we have 2 Fermi level - IF (etf (ibndmin-1+ibnd, ikk) > efcb(itemp) ) THEN - tdf_sigma(:) = zero - IF ( vme ) THEN - vkk(:,ibnd) = REAL (vmef (:, ibndmin-1+ibnd, ibndmin-1+ibnd,ikk)) - ELSE - vkk(:,ibnd) = 2.0 * REAL (dmef (:, ibndmin-1+ibnd, ibndmin-1+ibnd,ikk)) - ENDIF - ! - ! Use k-point symmetries. - IF (mp_mesh_k) THEN - ! - vk_cart(:) = vkk(:,ibnd) - Fi_cart(:) = Fi_all(:,ibnd,ik+lower_bnd-1,itemp) - ! - ! Loop on full BZ - nb = 0 - DO ikbz=1, nkf1*nkf2*nkf3 - ! If the k-point from the full BZ is related by a symmetry operation - ! to the current k-point, then take it. - IF (BZtoIBZ(ikbz) == ik+lower_bnd-1) THEN - nb = nb + 1 - ! Transform the symmetry matrix from Crystal to cartesian - sa (:,:) = dble ( s_BZtoIBZ(:,:,ikbz) ) - sb = matmul ( bg, sa ) - sr (:,:) = matmul ( at, transpose (sb) ) - CALL dgemv( 'n', 3, 3, 1.d0,& - sr, 3, vk_cart(:),1 ,0.d0 , v_rot(:), 1 ) - ! - CALL dgemv( 'n', 3, 3, 1.d0,& - sr, 3, Fi_cart(:),1 ,0.d0 , Fi_rot(:), 1 ) - ! - ij = 0 - DO j = 1, 3 - DO i = 1, 3 - ij = ij + 1 - ! The factor two in the weight at the end is to account for spin - IF (noncolin) THEN - tdf_sigma(ij) = tdf_sigma(ij) + ( v_rot(i) * Fi_rot(j) ) * 1.0 / (nkf1*nkf2*nkf3) - ELSE - tdf_sigma(ij) = tdf_sigma(ij) + ( v_rot(i) * Fi_rot(j) ) * 2.0 / (nkf1*nkf2*nkf3) - ENDIF - ENDDO - ENDDO - ENDIF - ENDDO ! ikbz - IF (noncolin) THEN - IF (ABS(nb*1.0/(nkf1*nkf2*nkf3) - wkf(ikk)) > eps6) THEN - CALL errore ('transport', & - &' The number of kpoint in the IBZ is not equal to the weight', 1) - ENDIF - ELSE - IF (ABS(nb*2.0/(nkf1*nkf2*nkf3) - wkf(ikk)) > eps6) THEN - CALL errore ('transport', & - &' The number of kpoint in the IBZ is not equal to the weight', 1) - ENDIF - ENDIF - ! withtout symmetries - ELSE - ! - ij = 0 - DO j = 1, 3 - DO i = 1, 3 - ij = ij + 1 - tdf_sigma(ij) = vkk(i,ibnd) * Fi_all(j,ibnd,ik+lower_bnd-1,itemp) * wkf(ikk) - ENDDO - ENDDO - ! - ENDIF ! mp_mesh_k - ! - ! energy at k (relative to Ef) - ekk = etf (ibndmin-1+ibnd, ikk) - efcb(itemp) - ! - ! derivative Fermi distribution - ! (-df_nk/dE_nk) = (f_nk)*(1-f_nk)/ (k_B T) - dfnk = w0gauss( ekk / etemp, -99 ) / etemp - ! - ! electrical conductivity - Sigma(:,itemp) = Sigma(:,itemp) + dfnk * tdf_sigma(:) - ! - ENDIF ! efcb - ENDIF - ENDDO ! iband - ENDIF ! fsthick - ENDDO ! ik - ! - ! The k points are distributed among pools: here we collect them - ! - CALL mp_sum( Sigma(:,:), inter_pool_comm ) - CALL mp_barrier(inter_pool_comm) - ! - carrier_density = 0.0 - ! - DO ik = 1, nkf - ikk = 2 * ik - 1 - DO ibnd = 1, ibndmax-ibndmin+1 - ! This selects only valence bands for hole conduction - IF ( ABS(efcb(itemp)) < eps6 ) THEN - IF (etf (ibndmin-1+ibnd, ikk) > ef0(itemp) ) THEN - ! energy at k (relative to Ef) - ekk = etf (ibndmin-1+ibnd, ikk) - ef0(itemp) - fnk = wgauss( -ekk / etemp, -99) - ! The wkf(ikk) already include a factor 2 - carrier_density = carrier_density + wkf(ikk) * fnk - ENDIF - ELSE - IF (etf (ibndmin-1+ibnd, ikk) > efcb(itemp) ) THEN - ! energy at k (relative to Ef) - ekk = etf (ibndmin-1+ibnd, ikk) - efcb(itemp) - fnk = wgauss( -ekk / etemp, -99) - ! The wkf(ikk) already include a factor 2 - carrier_density = carrier_density + wkf(ikk) * fnk - ENDIF - ENDIF - ENDDO - ENDDO - ! - CALL mp_sum( carrier_density, inter_pool_comm ) - CALL mp_barrier(inter_pool_comm) - sigma_up(:,:) = zero - sigma_up(1,1) = Sigma(1,itemp) - sigma_up(1,2) = Sigma(2,itemp) - sigma_up(1,3) = Sigma(3,itemp) - sigma_up(2,1) = Sigma(4,itemp) - sigma_up(2,2) = Sigma(5,itemp) - sigma_up(2,3) = Sigma(6,itemp) - sigma_up(3,1) = Sigma(7,itemp) - sigma_up(3,2) = Sigma(8,itemp) - sigma_up(3,3) = Sigma(9,itemp) - ! - ! Diagonalize the conductivity matrix - CALL rdiagh(3,sigma_up,3,sigma_eig,sigma_vect) - ! - mobility_xx = ( sigma_eig(1) * electron_SI * ( bohr2ang * ang2cm )**2) /( carrier_density * hbarJ) - mobility_yy = ( sigma_eig(2) * electron_SI * ( bohr2ang * ang2cm )**2) /( carrier_density * hbarJ) - mobility_zz = ( sigma_eig(3) * electron_SI * ( bohr2ang * ang2cm )**2) /( carrier_density * hbarJ) - mobility = (mobility_xx+mobility_yy+mobility_zz)/3 - ! carrier_density in cm^-1 - carrier_density = carrier_density * inv_cell * ( bohr2ang * ang2cm )**(-3) - WRITE(stdout,'(5x, 1f8.3, 1f12.4, 1E19.6, 1E19.6, a)') etemp * ryd2ev / kelvin2eV,& - efcb(itemp)*ryd2ev, carrier_density, mobility_xx, ' x-axis' - WRITE(stdout,'(45x, 1E18.6, a)') mobility_yy, ' y-axis' - WRITE(stdout,'(45x, 1E18.6, a)') mobility_zz, ' z-axis' - WRITE(stdout,'(45x, 1E18.6, a)') mobility, ' avg' - error_el = ABS(mobility-mobilityel_save(itemp)) - mobilityel_save(itemp) = mobility - WRITE(stdout,'(47x, 1E16.4, a)') error_el, ' Err' - ! - ENDDO ! itemp - ENDIF ! Electron mobility - ! Timing - CALL stop_clock ('MOBITER') - WRITE( stdout, * ) ' Total time so far' - CALL print_clock ('MOBITER') - WRITE(stdout,'(5x)') - ! - ENDIF ! iq == nq + ! Save F_in + ! Full mixing + !F_in = F_out + ! Linear mixing + F_in = (1.0 - broyden_beta ) * F_in + broyden_beta * F_out + F_out = zero + ! + iter = iter + 1 + ! + ! Save F_in to file: + IF (ncarrier > 1E5) THEN + CALL Fin_write(iter, F_in, av_mob_old, .TRUE.) + ENDIF + ! + IF (ncarrier < -1E5) THEN + CALL Fin_write(iter, F_in, av_mob_old, .FALSE.) + ENDIF + ! + ! + ENDDO ! end of while loop ! RETURN ! ! --------------------------------------------------------------------------- - END SUBROUTINE iterativebte + END SUBROUTINE ibte + !---------------------------------------------------------------------------- + ! + !---------------------------------------------------------------------------- + SUBROUTINE iter_restart(etf_all, wkf_all, vkk_all, ind_tot, ind_totcb, ef0, efcb) + !---------------------------------------------------------------------------- + ! + ! This subroutine opens all the required files to restart an IBTE calculation + ! then call the ibte subroutine to perform the iterations. + ! This routine requires that the scattering rates have been computed previously. + ! + ! ---------------------------------------------------------------------------- + USE kinds, ONLY : DP, i4b + USE elph2, ONLY : nkqtotf, ibndmin, ibndmax + USE mp_world, ONLY : mpime, world_comm + USE io_global, ONLY : ionode_id, stdout + USE io_files, ONLY : tmp_dir, prefix + USE epwcom, ONLY : nstemp, ncarrier + USE constants_epw, ONLY : zero + USE io_epw, ONLY : iufilibtev_sup, iunepmat, iunsparseq, iunsparsek, & + iunsparsei, iunsparsej, iunsparset, iunsparseqcb, & + iunsparsekcb, iunrestart, iunsparseicb, iunsparsejcb,& + iunsparsetcb, iunepmatcb + USE transportcom, ONLY : lower_bnd, upper_bnd + USE mp, ONLY : mp_bcast + USE division, ONLY : fkbounds2 +#if defined(__MPI) + USE parallel_include, ONLY : MPI_OFFSET, MPI_MODE_RDONLY, MPI_INFO_NULL, & + MPI_SEEK_SET, MPI_DOUBLE_PRECISION, MPI_STATUS_IGNORE, & + MPI_OFFSET_KIND, MPI_INTEGER4 +#endif + ! + IMPLICIT NONE + ! +#if defined(__MPI) + INTEGER (kind=MPI_OFFSET_KIND), INTENT(INOUT) :: ind_tot + !! Total number of component for valence band + INTEGER (kind=MPI_OFFSET_KIND), INTENT(INOUT) :: ind_totcb + !! Total number of component for the conduction band +#else + INTEGER(KIND=8), INTENT(INOUT) :: ind_tot + !! Total number of component for valence band + INTEGER(KIND=8), INTENT(INOUT) :: ind_totcb + !! Total number of component for conduction band +#endif + ! + REAL(kind=DP), INTENT(INOUT) :: etf_all(ibndmax-ibndmin+1,nkqtotf/2) + !! Eigen-energies on the fine grid collected from all pools in parallel case + REAL(kind=DP), INTENT(INOUT) :: wkf_all(nkqtotf/2) + !! k-point weights from all the cpu + REAL(kind=DP), INTENT(INOUT) :: vkk_all(3,ibndmax-ibndmin+1,nkqtotf/2) + !! velocity from all the k-points + REAL(KIND=DP), INTENT(INOUT) :: ef0(nstemp) + !! Fermi level for the temperature itemp + REAL(KIND=DP), INTENT(INOUT) :: efcb(nstemp) + !! Fermi level for the temperature itemp for cb band + ! + ! Local variables + ! + CHARACTER (len=256) :: filint + !! Name of the file to write/read + ! + INTEGER :: ierr + !! Error status + INTEGER :: ik + !! K-point + INTEGER :: ios + !! IO error message + INTEGER :: itemp + !! Temperature index + INTEGER :: ibnd + !! Counter on bandA + INTEGER :: iktmp + !! Dummy counter for k-points + INTEGER :: ibtmp + !! Dummy counter for bands + INTEGER :: nind + !! Number of local elements per cores. + INTEGER(kind=i4b), ALLOCATABLE :: sparse_q( : ) + !! Index mapping for q-points + INTEGER(kind=i4b), ALLOCATABLE :: sparse_k( : ) + !! Index mapping for k-points + INTEGER(kind=i4b), ALLOCATABLE :: sparse_i( : ) + !! Index mapping for i bands + INTEGER(kind=i4b), ALLOCATABLE :: sparse_j( : ) + !! Index mapping for j bands + INTEGER(kind=i4b), ALLOCATABLE :: sparse_t( : ) + !! Index mapping for temperature + INTEGER(kind=i4b), ALLOCATABLE :: sparsecb_q( : ) + !! Index mapping for q-points for cb + INTEGER(kind=i4b), ALLOCATABLE :: sparsecb_k( : ) + !! Index mapping for k-points for cb + INTEGER(kind=i4b), ALLOCATABLE :: sparsecb_i( : ) + !! Index mapping for i bands for cb + INTEGER(kind=i4b), ALLOCATABLE :: sparsecb_j( : ) + !! Index mapping for j bands for cb + INTEGER(kind=i4b), ALLOCATABLE :: sparsecb_t( : ) + !! Index mapping for temperature for cb +#if defined(__MPI) + INTEGER (kind=MPI_OFFSET_KIND) :: lrepmatw2 + !! Local core offset for reading + INTEGER (kind=MPI_OFFSET_KIND) :: lrepmatw4 + !! Local core offset for reading + INTEGER (kind=MPI_OFFSET_KIND) :: lsize + !! Offset to tell where to start reading the file +#else + INTEGER (kind=8) :: lrepmatw2 + !! Local core offset for reading + INTEGER (kind=i4b) :: lrepmatw4 + !! Local core offset for reading + INTEGER (kind=8) :: lsize + !! Offset to tell where to start reading the file +#endif + ! + REAL(kind=DP) :: dum1 + !! Dummy variable + REAL(kind=DP), ALLOCATABLE :: trans_prob(:) + !! Transition probabilities + REAL(kind=DP), ALLOCATABLE :: trans_probcb(:) + !! Transition probabilities for cb + ! + etf_all(:,:) = zero + wkf_all(:) = zero + vkk_all(:,:,:) = zero + ! + ! Read velocities + IF (mpime.eq.ionode_id) THEN + ! + OPEN(unit=iufilibtev_sup,file='IBTEvel_sup.fmt',status='old',iostat=ios) + READ(iufilibtev_sup,'(a)') + READ(iufilibtev_sup,*) ind_tot, ind_totcb + READ(iufilibtev_sup,'(a)') + DO itemp=1, nstemp + READ(iufilibtev_sup,*) dum1, ef0(itemp), efcb(itemp) + ENDDO + READ(iufilibtev_sup,'(a)') + ! + DO ik = 1, nkqtotf/2 + DO ibnd = 1, ibndmax-ibndmin+1 + READ(iufilibtev_sup,*) iktmp, ibtmp, vkk_all(:,ibnd,ik), etf_all(ibnd,ik), wkf_all(ik) + ENDDO + ENDDO + ! + ENDIF + ! + CALL MPI_BCAST( ind_tot, 1, MPI_OFFSET, ionode_id, world_comm, ierr) + CALL MPI_BCAST( ind_totcb, 1, MPI_OFFSET, ionode_id, world_comm, ierr) + CALL mp_bcast (ef0, ionode_id, world_comm) + CALL mp_bcast (efcb, ionode_id, world_comm) + CALL mp_bcast (vkk_all, ionode_id, world_comm) + CALL mp_bcast (wkf_all, ionode_id, world_comm) + CALL mp_bcast (etf_all, ionode_id, world_comm) + ! + ! Now choose HOLE OR ELECTRON (the implementation does not support both) + ! HOLE + IF (ncarrier < -1E5) THEN + ! + ! Split all the matrix elements across all cores. + CALL fkbounds2( ind_tot, lower_bnd, upper_bnd ) + ! + ! Allocate the local size + nind = upper_bnd - lower_bnd + 1 + WRITE(stdout,'(5x,a,i10)') 'Number of elements per core ',nind + ALLOCATE ( trans_prob ( nind ) ) + trans_prob(:) = 0.0d0 + ! + ! Open file containing trans_prob + filint = trim(tmp_dir)//trim(prefix)//'.epmatkq1' + CALL MPI_FILE_OPEN(world_comm,filint,MPI_MODE_RDONLY, MPI_INFO_NULL, iunepmat, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_OPEN X.epmatkq1',1 ) + ! + ! Offset depending on CPU + lrepmatw2 = INT( lower_bnd -1, kind = MPI_OFFSET_KIND ) * 8_MPI_OFFSET_KIND + ! + ! Size of what we read + lsize = INT( nind , kind = MPI_OFFSET_KIND ) + ! + CALL MPI_FILE_SEEK(iunepmat, lrepmatw2, MPI_SEEK_SET, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_SEEK',1 ) + CALL MPI_FILE_READ(iunepmat, trans_prob(:), lsize, MPI_DOUBLE_PRECISION, MPI_STATUS_IGNORE, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_READ',1 ) + ! + ! Now read the sparse matrix mapping + CALL MPI_FILE_OPEN(world_comm,'sparseq',MPI_MODE_RDONLY ,MPI_INFO_NULL, iunsparseq, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_OPEN sparseq',1 ) + CALL MPI_FILE_OPEN(world_comm,'sparsek',MPI_MODE_RDONLY ,MPI_INFO_NULL, iunsparsek, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_OPEN sparsek',1 ) + CALL MPI_FILE_OPEN(world_comm,'sparsei',MPI_MODE_RDONLY ,MPI_INFO_NULL, iunsparsei, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_OPEN sparsei',1 ) + CALL MPI_FILE_OPEN(world_comm,'sparsej',MPI_MODE_RDONLY ,MPI_INFO_NULL, iunsparsej, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_OPEN sparsej',1 ) + CALL MPI_FILE_OPEN(world_comm,'sparset',MPI_MODE_RDONLY ,MPI_INFO_NULL, iunsparset, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_OPEN sparset',1 ) + ! + ALLOCATE ( sparse_q ( nind ) ) + ALLOCATE ( sparse_k ( nind ) ) + ALLOCATE ( sparse_i ( nind ) ) + ALLOCATE ( sparse_j ( nind ) ) + ALLOCATE ( sparse_t ( nind ) ) + sparse_q(:) = 0.0d0 + sparse_k(:) = 0.0d0 + sparse_i(:) = 0.0d0 + sparse_j(:) = 0.0d0 + sparse_t(:) = 0.0d0 + ! + lrepmatw4 = INT( lower_bnd - 1, kind = MPI_OFFSET_KIND ) * 4_MPI_OFFSET_KIND + ! + CALL MPI_FILE_SEEK(iunsparseq, lrepmatw4, MPI_SEEK_SET, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_SEEK',1 ) + CALL MPI_FILE_READ(iunsparseq, sparse_q(:), lsize, MPI_INTEGER4, MPI_STATUS_IGNORE, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_READ',1 ) + CALL MPI_FILE_SEEK(iunsparsek, lrepmatw4, MPI_SEEK_SET, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_SEEK',1 ) + CALL MPI_FILE_READ(iunsparsek, sparse_k(:), lsize, MPI_INTEGER4, MPI_STATUS_IGNORE, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_READ',1 ) + CALL MPI_FILE_SEEK(iunsparsei, lrepmatw4, MPI_SEEK_SET, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_SEEK',1 ) + CALL MPI_FILE_READ(iunsparsei, sparse_i(:), lsize, MPI_INTEGER4, MPI_STATUS_IGNORE, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_READ',1 ) + CALL MPI_FILE_SEEK(iunsparsej, lrepmatw4, MPI_SEEK_SET, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_SEEK',1 ) + CALL MPI_FILE_READ(iunsparsej, sparse_j(:), lsize, MPI_INTEGER4, MPI_STATUS_IGNORE, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_READ',1 ) + CALL MPI_FILE_SEEK(iunsparset, lrepmatw4, MPI_SEEK_SET, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_SEEK',1 ) + CALL MPI_FILE_READ(iunsparset, sparse_t(:), lsize, MPI_INTEGER4, MPI_STATUS_IGNORE, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_READ',1 ) + ! + ! Now call the ibte to solve the BTE iteratively until convergence + CALL ibte(nind, etf_all, vkk_all, wkf_all, trans_prob, ef0, sparse_q, sparse_k, sparse_i, sparse_j, sparse_t) + ! + CALL MPI_FILE_CLOSE(iunepmat,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_CLOSE',1) + CALL MPI_FILE_CLOSE(iunsparseq,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_CLOSE',1) + CALL MPI_FILE_CLOSE(iunsparsek,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_CLOSE',1) + CALL MPI_FILE_CLOSE(iunsparsei,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_CLOSE',1) + CALL MPI_FILE_CLOSE(iunsparsej,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_CLOSE',1) + CALL MPI_FILE_CLOSE(iunsparset,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_CLOSE',1) + DEALLOCATE(trans_prob) + DEALLOCATE(sparse_q) + DEALLOCATE(sparse_k) + DEALLOCATE(sparse_i) + DEALLOCATE(sparse_j) + DEALLOCATE(sparse_t) + ! + ENDIF + ! Electrons + IF (ncarrier > 1E5) THEN + ! + CALL fkbounds2( ind_totcb, lower_bnd, upper_bnd ) + ! Allocate the local size + nind = upper_bnd - lower_bnd + 1 + WRITE(stdout,'(5x,a,i10)') 'Number of elements per core ',nind + ALLOCATE ( trans_probcb ( nind ) ) + trans_probcb(:) = 0.0d0 + ! + ! Open file containing trans_prob + filint = trim(tmp_dir)//trim(prefix)//'.epmatkqcb1' + CALL MPI_FILE_OPEN(world_comm, filint, MPI_MODE_RDONLY, MPI_INFO_NULL, iunepmatcb, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_OPEN X.epmatkq1', 1 ) + ! + ! Offset depending on CPU + lrepmatw2 = INT( lower_bnd-1, kind = MPI_OFFSET_KIND ) * 8_MPI_OFFSET_KIND + ! + ! Size of what we read + lsize = INT( nind, kind = MPI_OFFSET_KIND ) + ! + CALL MPI_FILE_SEEK(iunepmatcb, lrepmatw2, MPI_SEEK_SET, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_SEEK iunepmatcb', 1 ) + CALL MPI_FILE_READ(iunepmatcb, trans_probcb(:), lsize, MPI_DOUBLE_PRECISION, MPI_STATUS_IGNORE, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_READ iunepmatcb', 1 ) + ! + ! Now read the sparse matrix mapping + CALL MPI_FILE_OPEN(world_comm, 'sparseqcb', MPI_MODE_RDONLY, MPI_INFO_NULL, iunsparseqcb, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_OPEN sparseqcb', 1 ) + CALL MPI_FILE_OPEN(world_comm, 'sparsekcb', MPI_MODE_RDONLY, MPI_INFO_NULL, iunsparsekcb, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_OPEN sparsekcb', 1 ) + CALL MPI_FILE_OPEN(world_comm, 'sparseicb', MPI_MODE_RDONLY, MPI_INFO_NULL, iunsparseicb, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_OPEN sparseicb', 1 ) + CALL MPI_FILE_OPEN(world_comm, 'sparsejcb', MPI_MODE_RDONLY, MPI_INFO_NULL, iunsparsejcb, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_OPEN sparsejcb', 1 ) + CALL MPI_FILE_OPEN(world_comm, 'sparsetcb', MPI_MODE_RDONLY, MPI_INFO_NULL, iunsparsetcb, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_OPEN sparsetcb', 1 ) + ! + ALLOCATE ( sparsecb_q ( nind ) ) + ALLOCATE ( sparsecb_k ( nind ) ) + ALLOCATE ( sparsecb_i ( nind ) ) + ALLOCATE ( sparsecb_j ( nind ) ) + ALLOCATE ( sparsecb_t ( nind ) ) + sparsecb_q(:) = 0.0d0 + sparsecb_k(:) = 0.0d0 + sparsecb_i(:) = 0.0d0 + sparsecb_j(:) = 0.0d0 + sparsecb_t(:) = 0.0d0 + ! + lrepmatw4 = INT( lower_bnd - 1, kind = MPI_OFFSET_KIND ) * 4_MPI_OFFSET_KIND + ! + CALL MPI_FILE_SEEK(iunsparseqcb, lrepmatw4, MPI_SEEK_SET, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_SEEK iunsparseqcb',1 ) + CALL MPI_FILE_READ(iunsparseqcb, sparsecb_q(:), lsize, MPI_INTEGER4, MPI_STATUS_IGNORE, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_READ iunsparseqcb',1 ) + CALL MPI_FILE_SEEK(iunsparsekcb, lrepmatw4, MPI_SEEK_SET, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_SEEK iunsparsekcb',1 ) + CALL MPI_FILE_READ(iunsparsekcb, sparsecb_k(:), lsize, MPI_INTEGER4, MPI_STATUS_IGNORE, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_READ iunsparsekcb',1 ) + CALL MPI_FILE_SEEK(iunsparseicb, lrepmatw4, MPI_SEEK_SET, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_SEEK iunsparseicb',1 ) + CALL MPI_FILE_READ(iunsparseicb, sparsecb_i(:), lsize, MPI_INTEGER4, MPI_STATUS_IGNORE, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_READ iunsparseicb',1 ) + CALL MPI_FILE_SEEK(iunsparsejcb, lrepmatw4, MPI_SEEK_SET, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_SEEK iunsparsejcb',1 ) + CALL MPI_FILE_READ(iunsparsejcb, sparsecb_j(:), lsize, MPI_INTEGER4, MPI_STATUS_IGNORE, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_READ iunsparsejcb',1 ) + CALL MPI_FILE_SEEK(iunsparsetcb, lrepmatw4, MPI_SEEK_SET, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_SEEK iunsparsetcb',1 ) + CALL MPI_FILE_READ(iunsparsetcb, sparsecb_t(:), lsize, MPI_INTEGER4, MPI_STATUS_IGNORE, ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_READ iunsparsetcb',1 ) + ! + CALL ibte(nind, etf_all, vkk_all, wkf_all, trans_probcb, efcb, & + sparsecb_q, sparsecb_k, sparsecb_i, sparsecb_j, sparsecb_t) + ! + CALL MPI_FILE_CLOSE(iunepmatcb,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_CLOSE',1) + CALL MPI_FILE_CLOSE(iunsparseqcb,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_CLOSE',1) + CALL MPI_FILE_CLOSE(iunsparsekcb,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_CLOSE',1) + CALL MPI_FILE_CLOSE(iunsparseicb,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_CLOSE',1) + CALL MPI_FILE_CLOSE(iunsparsejcb,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_CLOSE',1) + CALL MPI_FILE_CLOSE(iunsparsetcb,ierr) + IF( ierr /= 0 ) CALL errore( 'iter_restart', 'error in MPI_FILE_CLOSE',1) + DEALLOCATE(trans_probcb) + DEALLOCATE(sparsecb_q) + DEALLOCATE(sparsecb_k) + DEALLOCATE(sparsecb_i) + DEALLOCATE(sparsecb_j) + DEALLOCATE(sparsecb_t) + ! + ENDIF + ! + !---------------------------------------------------------------------------- + END SUBROUTINE iter_restart !---------------------------------------------------------------------------- ! END MODULE transport_iter diff --git a/EPW/src/transportcom.f90 b/EPW/src/transportcom.f90 index 295e0eada..293768666 100644 --- a/EPW/src/transportcom.f90 +++ b/EPW/src/transportcom.f90 @@ -18,9 +18,9 @@ !! lower bound for the k-depend index among the mpi pools INTEGER :: upper_bnd !! lower bound for the k-depend index among the mpi pools - INTEGER, ALLOCATABLE :: ixkqf_tr(:,:) + INTEGER, ALLOCATABLE :: ixkqf_tr(:) !! Mapping matrix from k+q (where q is full BZ) to IBZ - INTEGER, ALLOCATABLE :: s_BZtoIBZ_full(:,:,:,:) + INTEGER, ALLOCATABLE :: s_BZtoIBZ_full(:,:,:) !! Rotation that brink that k-point from BZ to IBZ ! REAL(kind=DP), ALLOCATABLE :: transp_temp(:), & diff --git a/install/makedeps.sh b/install/makedeps.sh index 15b623636..dfb265f4c 100755 --- a/install/makedeps.sh +++ b/install/makedeps.sh @@ -15,6 +15,7 @@ then KS_Solvers/Davidson KS_Solvers/Davidson_RCI KS_Solvers/CG KS_Solvers/PPCG \ PW/src CPV/src PW/tools upftools PP/src PWCOND/src \ PHonon/Gamma PHonon/PH PHonon/FD HP/src atomic/src \ + EPW/src \ XSpectra/src ACFDT/src NEB/src TDDFPT/src \ GWW/pw4gww GWW/gww GWW/head GWW/bse GWW/simple \ GWW/simple_bse GWW/simple_ip" @@ -78,6 +79,8 @@ for dir in $dirs; do DEPENDS="$DEPEND2 $LEVEL2/PW/src" ;; PHonon/FD | PHonon/PH | PHonon/Gamma | HP/src | TDDFPT/src | XSpectra/src | GIPAW/src ) DEPENDS="$DEPEND2 $LEVEL2/PW/src $LEVEL2/LR_Modules" ;; + EPW/src ) + DEPENDS="$DEPEND2 $LEVEL2/PW/src $LEVEL2/LR_Modules $LEVEL2/PHonon/PH $LEVEL2/Modules" ;; GWW/head ) DEPENDS="$DEPEND2 $LEVEL2/PW/src $LEVEL2/PHonon/PH $LEVEL2/LR_Modules" ;; GWW/bse ) diff --git a/test-suite/Makefile b/test-suite/Makefile index 4439d2386..f55ff3bea 100644 --- a/test-suite/Makefile +++ b/test-suite/Makefile @@ -149,7 +149,8 @@ clean: epw_*/specfun.phon epw_*/specfun_sup.phon epw_*/*.tau_restart* \ epw_*/*_elcond_* epw_*/fort.* epw_*/decay.* epw_*/scattering_rate* \ epw_*/*.fc.* epw_*/*_band.dat epw_*/*F_restart* epw_*/*F_restart_CB* \ - epw_*/*.mmn + epw_*/*.mmn epw_*/*.epmatkq* epw_*/*.epmatkqcb* epw_*/sparse* \ + epw_*/*.Fin_restart* epw_*/*.Fin_restartcb* # Special cases for EPW @rm -rf epw_base/save epw_super/save diff --git a/test-suite/epw_mob/epw1.in b/test-suite/epw_mob/epw1.in index d53bbd733..4806f3566 100644 --- a/test-suite/epw_mob/epw1.in +++ b/test-suite/epw_mob/epw1.in @@ -44,7 +44,7 @@ phonselfen = .false. a2f = .false. - fsthick = 1.0 ! eV + fsthick = 1.2 ! eV eptemp = 1 ! K degaussw = 0.01 ! eV diff --git a/test-suite/epw_mob/epw2.in b/test-suite/epw_mob/epw2.in index a13f709d8..2e1af8fd7 100644 --- a/test-suite/epw_mob/epw2.in +++ b/test-suite/epw_mob/epw2.in @@ -26,6 +26,7 @@ restart = .true. restart_freq = 1000 + selecqread = .false. lifc = .true. asr_typ = 'crystal' diff --git a/test-suite/epw_mob/epw3.in b/test-suite/epw_mob/epw3.in index a13f709d8..1a1552d7c 100644 --- a/test-suite/epw_mob/epw3.in +++ b/test-suite/epw_mob/epw3.in @@ -26,6 +26,7 @@ restart = .true. restart_freq = 1000 + selecqread = .true. lifc = .true. asr_typ = 'crystal' diff --git a/test-suite/epw_mob_ibte/benchmark.out.git.inp=epw1.in.args=3 b/test-suite/epw_mob_ibte/benchmark.out.git.inp=epw1.in.args=3 index 511901a20..9878622ea 100644 --- a/test-suite/epw_mob_ibte/benchmark.out.git.inp=epw1.in.args=3 +++ b/test-suite/epw_mob_ibte/benchmark.out.git.inp=epw1.in.args=3 @@ -27,7 +27,7 @@ Comput. Phys. Commun. 209, 116 (2016) - Program EPW v.5.0.0 starts on 11Oct2018 at 15:25:31 + Program EPW v.5.0.0 starts on 16Oct2018 at 14:25: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite @@ -328,9 +328,9 @@ l(4) = 1 l(5) = 2 l(6) = 2 - EPW : 0.25s CPU 0.26s WALL + EPW : 0.23s CPU 0.24s WALL - EPW : 0.33s CPU 0.34s WALL + EPW : 0.31s CPU 0.32s WALL No wavefunction gauge setting applied ------------------------------------------------------------------- @@ -818,7 +818,7 @@ ( 0.16574 0.16574 0.33426) : 2.12920 ------------------------------------------------------------------- - WANNIER : 9.89s CPU 10.13s WALL ( 1 calls) + WANNIER : 9.52s CPU 9.58s WALL ( 1 calls) ------------------------------------------------------------------- Dipole matrix elements calculated @@ -910,6 +910,7 @@ Number of WS vectors for electrons 279 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. Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file @@ -933,7 +934,7 @@ =================================================================== Memory usage: VmHWM = 57Mb - VmPeak = 324Mb + VmPeak = 325Mb =================================================================== Using q-mesh file: ./LGX.txt @@ -955,39 +956,40 @@ Number of ep-matrix elements per pool : 2400 ~= 18.75 Kb (@ 8 bytes/ DP) - Progression iq (fine) = 50/ 100 + We only need to compute 100 q-points + Progression iq (fine) = 100/ 100 =================================================================== Memory usage: VmHWM = 57Mb - VmPeak = 324Mb + VmPeak = 325Mb =================================================================== Unfolding on the coarse grid - elphon_wrap : 16.00s CPU 16.56s WALL ( 1 calls) + elphon_wrap : 15.45s CPU 15.92s WALL ( 1 calls) INITIALIZATION: - set_drhoc : 0.18s CPU 0.18s WALL ( 9 calls) + set_drhoc : 0.17s CPU 0.17s WALL ( 9 calls) init_vloc : 0.01s CPU 0.01s WALL ( 10 calls) - init_us_1 : 0.08s CPU 0.09s WALL ( 10 calls) + init_us_1 : 0.08s CPU 0.08s WALL ( 10 calls) Electron-Phonon interpolation - ephwann : 2.58s CPU 2.96s WALL ( 1 calls) - ep-interp : 1.56s CPU 1.87s WALL ( 100 calls) + ephwann : 2.59s CPU 2.97s WALL ( 1 calls) + ep-interp : 1.50s CPU 1.82s WALL ( 100 calls) Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls) Ham: step 2 : 0.03s CPU 0.03s WALL ( 1 calls) ep: step 1 : 0.01s CPU 0.01s WALL ( 48 calls) ep: step 2 : 0.46s CPU 0.47s WALL ( 48 calls) DynW2B : 0.00s CPU 0.00s WALL ( 100 calls) - HamW2B : 0.42s CPU 0.44s WALL ( 20200 calls) - ephW2Bp : 0.29s CPU 0.55s WALL ( 100 calls) + HamW2B : 0.45s CPU 0.46s WALL ( 21866 calls) + ephW2Bp : 0.24s CPU 0.53s WALL ( 100 calls) Total program execution - EPW : 28.79s CPU 29.99s WALL + EPW : 27.88s CPU 28.78s WALL Please consider citing: diff --git a/test-suite/epw_mob_ibte/benchmark.out.git.inp=epw2.in.args=3 b/test-suite/epw_mob_ibte/benchmark.out.git.inp=epw2.in.args=3 index d6a65da99..1c67674b5 100644 --- a/test-suite/epw_mob_ibte/benchmark.out.git.inp=epw2.in.args=3 +++ b/test-suite/epw_mob_ibte/benchmark.out.git.inp=epw2.in.args=3 @@ -27,7 +27,7 @@ Comput. Phys. Commun. 209, 116 (2016) - Program EPW v.5.0.0 starts on 11Oct2018 at 15:26: 1 + Program EPW v.5.0.0 starts on 16Oct2018 at 14:25:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite @@ -110,6 +110,7 @@ Number of WS vectors for electrons 279 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 @@ -153,13 +154,9 @@ Number of ep-matrix elements per pool : 100842 ~= 787.83 Kb (@ 8 bytes/ DP) - =================================================================== - Start solving iterative Boltzmann Transport Equation - =================================================================== - - - Iteration number: 1 - + A selecq.fmt file was found but re-created because selecqread == .false. + We only need to compute 343 q-points + Applying a scissor shift of 0.70000 eV to the conduction states Temperature 400.000 K @@ -179,244 +176,26 @@ Mobility CB Fermi level 6.872901 eV =================================================================== - Scattering rate + Scattering rate for IBTE =================================================================== + restart and restart_freq inputs deactivated (restart point at every q-points). + No intermediate mobility will be shown. Fermi Surface thickness = 4.000000 eV This is computed with respect to the fine Fermi level 6.339674 eV Only states between 2.339674 eV and 10.339674 eV will be included - Progression iq (fine) = 50/ 343 - Creation of a restart point - - =================================================================== - Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] - =================================================================== - - 400.000 6.8619 0.999997E+13 0.119477E-01 x-axis - 0.208937E-01 y-axis - 0.385336E-01 z-axis - 0.237917E-01 avg - 500.000 7.0136 0.100000E+14 0.702667E-01 x-axis - 0.118372E+00 y-axis - 0.245302E+00 z-axis - 0.144647E+00 avg - - =================================================================== - Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs] - =================================================================== - - 400.000 7.0305 0.999998E+13 0.184430E+03 x-axis - 0.222990E+03 y-axis - 0.380774E+03 z-axis - 0.262731E+03 avg - 500.000 6.8729 0.999997E+13 0.125303E+03 x-axis - 0.151762E+03 y-axis - 0.261435E+03 z-axis - 0.179500E+03 avg - - Note: Mobility are sorted by ascending values and might not correspond to the expected (x,y,z) axis. - Total time so far - SCAT : 1.10s CPU 1.11s WALL ( 50 calls) - MOB : 0.00s CPU 0.01s WALL ( 1 calls) - Progression iq (fine) = 100/ 343 - Creation of a restart point - - =================================================================== - Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] - =================================================================== - - 400.000 6.8619 0.999997E+13 0.845545E-02 x-axis - 0.145166E-01 y-axis - 0.309025E-01 z-axis - 0.179582E-01 avg - 500.000 7.0136 0.100000E+14 0.494488E-01 x-axis - 0.821013E-01 y-axis - 0.199056E+00 z-axis - 0.110202E+00 avg - - =================================================================== - Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs] - =================================================================== - - 400.000 7.0305 0.999998E+13 0.128316E+03 x-axis - 0.164463E+03 y-axis - 0.359297E+03 z-axis - 0.217359E+03 avg - 500.000 6.8729 0.999997E+13 0.870608E+02 x-axis - 0.111699E+03 y-axis - 0.247386E+03 z-axis - 0.148715E+03 avg - - Note: Mobility are sorted by ascending values and might not correspond to the expected (x,y,z) axis. - Total time so far - SCAT : 2.20s CPU 2.21s WALL ( 101 calls) - MOB : 0.00s CPU 0.01s WALL ( 2 calls) - - Progression iq (fine) = 150/ 343 - Creation of a restart point - - =================================================================== - Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] - =================================================================== - - 400.000 6.8619 0.999997E+13 0.819718E-02 x-axis - 0.139611E-01 y-axis - 0.303669E-01 z-axis - 0.175084E-01 avg - 500.000 7.0136 0.100000E+14 0.479056E-01 x-axis - 0.789545E-01 y-axis - 0.195876E+00 z-axis - 0.107579E+00 avg - - =================================================================== - Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs] - =================================================================== - - 400.000 7.0305 0.999998E+13 0.128300E+03 x-axis - 0.164450E+03 y-axis - 0.359265E+03 z-axis - 0.217338E+03 avg - 500.000 6.8729 0.999997E+13 0.869792E+02 x-axis - 0.111634E+03 y-axis - 0.247258E+03 z-axis - 0.148624E+03 avg - - Note: Mobility are sorted by ascending values and might not correspond to the expected (x,y,z) axis. - Total time so far - SCAT : 3.28s CPU 3.29s WALL ( 152 calls) - MOB : 0.00s CPU 0.01s WALL ( 3 calls) - Progression iq (fine) = 200/ 343 - Creation of a restart point - - =================================================================== - Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] - =================================================================== - - 400.000 6.8619 0.999997E+13 0.812795E-02 x-axis - 0.139130E-01 y-axis - 0.160512E-01 z-axis - 0.126974E-01 avg - 500.000 7.0136 0.100000E+14 0.475174E-01 x-axis - 0.786928E-01 y-axis - 0.985153E-01 z-axis - 0.749085E-01 avg - - =================================================================== - Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs] - =================================================================== - - 400.000 7.0305 0.999998E+13 0.602014E+02 x-axis - 0.655271E+02 y-axis - 0.104217E+03 z-axis - 0.766485E+02 avg - 500.000 6.8729 0.999997E+13 0.409034E+02 x-axis - 0.445521E+02 y-axis - 0.707818E+02 z-axis - 0.520791E+02 avg - - Note: Mobility are sorted by ascending values and might not correspond to the expected (x,y,z) axis. - Total time so far - SCAT : 4.38s CPU 4.39s WALL ( 203 calls) - MOB : 0.00s CPU 0.01s WALL ( 4 calls) - - Progression iq (fine) = 250/ 343 - Creation of a restart point - - =================================================================== - Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] - =================================================================== - - 400.000 6.8619 0.999997E+13 0.760158E-02 x-axis - 0.947590E-02 y-axis - 0.133022E-01 z-axis - 0.101266E-01 avg - 500.000 7.0136 0.100000E+14 0.442582E-01 x-axis - 0.550498E-01 y-axis - 0.753436E-01 z-axis - 0.582172E-01 avg - - =================================================================== - Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs] - =================================================================== - - 400.000 7.0305 0.999998E+13 0.439385E+02 x-axis - 0.525870E+02 y-axis - 0.814376E+02 z-axis - 0.593211E+02 avg - 500.000 6.8729 0.999997E+13 0.298568E+02 x-axis - 0.356770E+02 y-axis - 0.552253E+02 z-axis - 0.402530E+02 avg - - Note: Mobility are sorted by ascending values and might not correspond to the expected (x,y,z) axis. - Total time so far - SCAT : 5.46s CPU 5.47s WALL ( 254 calls) - MOB : 0.00s CPU 0.01s WALL ( 5 calls) - Progression iq (fine) = 300/ 343 - Creation of a restart point - - =================================================================== - Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] - =================================================================== - - 400.000 6.8619 0.999997E+13 0.582870E-02 x-axis - 0.757065E-02 y-axis - 0.111759E-01 z-axis - 0.819175E-02 avg - 500.000 7.0136 0.100000E+14 0.334968E-01 x-axis - 0.437302E-01 y-axis - 0.634060E-01 z-axis - 0.468777E-01 avg - - =================================================================== - Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs] - =================================================================== - - 400.000 7.0305 0.999998E+13 0.439368E+02 x-axis - 0.525845E+02 y-axis - 0.814358E+02 z-axis - 0.593190E+02 avg - 500.000 6.8729 0.999997E+13 0.298485E+02 x-axis - 0.356648E+02 y-axis - 0.552172E+02 z-axis - 0.402435E+02 avg - - Note: Mobility are sorted by ascending values and might not correspond to the expected (x,y,z) axis. - Total time so far - SCAT : 6.54s CPU 6.55s WALL ( 305 calls) - MOB : 0.00s CPU 0.01s WALL ( 6 calls) - - Temperature 400.000 K + 400.000 6.8619 0.999997E+13 + 500.000 7.0136 0.100000E+14 + + epmatkqread automatically changed to .true. as all scattering have been computed. + + Number of elements per core 15116 Average over degenerate eigenstates is performed - Average over degenerate eigenstates in CB is performed - - Writing scattering rate to file - - Temperature 500.000 K - Average over degenerate eigenstates is performed - Average over degenerate eigenstates in CB is performed - - Writing scattering rate to file - - Creation of the final restart point - - =================================================================== - Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] - =================================================================== - - 400.000 6.8619 0.999997E+13 0.465971E-02 x-axis - 0.568930E-02 y-axis - 0.878282E-02 z-axis - 0.637728E-02 avg - 500.000 7.0136 0.100000E+14 0.267397E-01 x-axis - 0.328128E-01 y-axis - 0.498193E-01 z-axis - 0.364573E-01 avg =================================================================== Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs] @@ -430,60 +209,14 @@ 0.281829E+02 y-axis 0.462060E+02 z-axis 0.341906E+02 avg - - Note: Mobility are sorted by ascending values and might not correspond to the expected (x,y,z) axis. - Total time so far - SCAT : 7.48s CPU 7.50s WALL ( 349 calls) - MOB : 0.00s CPU 0.01s WALL ( 7 calls) - - - Iteration number: 2 - - Applying a scissor shift of 0.70000 eV to the conduction states - - Temperature 400.000 K - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility VB Fermi level 6.861901 eV - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility CB Fermi level 7.030498 eV - - Temperature 500.000 K - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility VB Fermi level 7.013557 eV - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility CB Fermi level 6.872901 eV - Progression iq (fine) = 50/ 343 - Creation of a restart point - Progression iq (fine) = 100/ 343 - Creation of a restart point - Progression iq (fine) = 150/ 343 - Creation of a restart point - Progression iq (fine) = 200/ 343 - Creation of a restart point - Progression iq (fine) = 250/ 343 - Creation of a restart point - Progression iq (fine) = 300/ 343 - Creation of a restart point - Creation of a restart point - + =================================================================== - Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] + Start solving iterative Boltzmann Transport Equation =================================================================== - 400.000 6.8619 0.999997E+13 0.508748E-02 x-axis - 0.677962E-02 y-axis - 0.912891E-02 z-axis - 0.699867E-02 avg - 0.6999E-02 Err - 500.000 7.0136 0.100000E+14 0.292498E-01 x-axis - 0.391414E-01 y-axis - 0.522029E-01 z-axis - 0.401980E-01 avg - 0.4020E-01 Err + + Iteration number: 1 + =================================================================== Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs] @@ -493,63 +226,15 @@ 0.363357E+02 y-axis 0.547466E+02 z-axis 0.424727E+02 avg - 0.4247E+02 Err 500.000 6.8729 0.999997E+13 0.247699E+02 x-axis 0.247699E+02 y-axis 0.372317E+02 z-axis 0.289238E+02 avg - 0.2892E+02 Err - Total time so far - MOBITER : 28.17s CPU 29.57s WALL ( 1 calls) + 0.424727E+02 Err - Iteration number: 3 + Iteration number: 2 - Applying a scissor shift of 0.70000 eV to the conduction states - - Temperature 400.000 K - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility VB Fermi level 6.861901 eV - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility CB Fermi level 7.030498 eV - - Temperature 500.000 K - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility VB Fermi level 7.013557 eV - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility CB Fermi level 6.872901 eV - Progression iq (fine) = 50/ 343 - Creation of a restart point - Progression iq (fine) = 100/ 343 - Creation of a restart point - Progression iq (fine) = 150/ 343 - Creation of a restart point - Progression iq (fine) = 200/ 343 - Creation of a restart point - Progression iq (fine) = 250/ 343 - Creation of a restart point - Progression iq (fine) = 300/ 343 - Creation of a restart point - Creation of a restart point - - =================================================================== - Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] - =================================================================== - - 400.000 6.8619 0.999997E+13 0.517573E-02 x-axis - 0.702124E-02 y-axis - 0.933232E-02 z-axis - 0.717643E-02 avg - 0.1778E-03 Err - 500.000 7.0136 0.100000E+14 0.297767E-01 x-axis - 0.405594E-01 y-axis - 0.535011E-01 z-axis - 0.412791E-01 avg - 0.1081E-02 Err =================================================================== Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs] @@ -559,15 +244,30 @@ 0.369723E+02 y-axis 0.573447E+02 z-axis 0.437631E+02 avg - 0.1290E+01 Err 500.000 6.8729 0.999997E+13 0.251833E+02 x-axis 0.251833E+02 y-axis 0.389751E+02 z-axis 0.297806E+02 avg - 0.8567E+00 Err - Total time so far - MOBITER : 57.00s CPU 59.83s WALL ( 2 calls) + 0.129044E+01 Err + + Iteration number: 3 + + + =================================================================== + Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs] + =================================================================== + + 400.000 7.0305 0.999998E+13 0.368935E+02 x-axis + 0.368935E+02 y-axis + 0.568370E+02 z-axis + 0.435413E+02 avg + 500.000 6.8729 0.999997E+13 0.251333E+02 x-axis + 0.251333E+02 y-axis + 0.386364E+02 z-axis + 0.296343E+02 avg + + 0.221811E+00 Err Iteration number: 4 @@ -575,11 +275,6 @@ The iteration reached the maximum but did not converge. =================================================================== - =================================================================== - Memory usage: VmHWM = 23Mb - VmPeak = 300Mb - =================================================================== - Unfolding on the coarse grid elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls) @@ -589,16 +284,16 @@ Electron-Phonon interpolation - ephwann : 85.50s CPU 89.77s WALL ( 1 calls) - ep-interp : 85.29s CPU 89.55s WALL ( 1029 calls) + ephwann : 27.61s CPU 28.99s WALL ( 1 calls) + ep-interp : 27.38s CPU 28.76s WALL ( 343 calls) - DynW2B : 0.03s CPU 0.03s WALL ( 1029 calls) - HamW2B : 15.77s CPU 16.12s WALL ( 706580 calls) - ephW2Bp : 2.45s CPU 5.50s WALL ( 1029 calls) + DynW2B : 0.01s CPU 0.01s WALL ( 343 calls) + HamW2B : 5.03s CPU 5.11s WALL ( 236670 calls) + ephW2Bp : 0.79s CPU 1.83s WALL ( 343 calls) Total program execution - EPW : 1m25.50s CPU 1m29.78s WALL + EPW : 27.61s CPU 28.99s WALL Please consider citing: diff --git a/test-suite/epw_mob_ibte/benchmark.out.git.inp=epw3.in.args=3 b/test-suite/epw_mob_ibte/benchmark.out.git.inp=epw3.in.args=3 index 3b2d0cf07..49ee58ac2 100644 --- a/test-suite/epw_mob_ibte/benchmark.out.git.inp=epw3.in.args=3 +++ b/test-suite/epw_mob_ibte/benchmark.out.git.inp=epw3.in.args=3 @@ -27,7 +27,7 @@ Comput. Phys. Commun. 209, 116 (2016) - Program EPW v.5.0.0 starts on 11Oct2018 at 15:27:31 + Program EPW v.5.0.0 starts on 16Oct2018 at 14:26: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite @@ -110,6 +110,7 @@ Number of WS vectors for electrons 279 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 @@ -152,33 +153,47 @@ Number of ep-matrix elements per pool : 100842 ~= 787.83 Kb (@ 8 bytes/ DP) - Restart from tau_CB: 343/ 343 - Restart from tau: 343/ 343 - Restart from iter: 3 and iq: 343/ 343 + Number of elements per core 12956 + Average over degenerate eigenstates is performed + + =================================================================== + Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] + =================================================================== + + 400.000 6.8619 0.999997E+13 0.465971E-02 x-axis + 0.568930E-02 y-axis + 0.878282E-02 z-axis + 0.637728E-02 avg + 500.000 7.0136 0.100000E+14 0.267397E-01 x-axis + 0.328128E-01 y-axis + 0.498193E-01 z-axis + 0.364573E-01 avg =================================================================== Start solving iterative Boltzmann Transport Equation =================================================================== - Iteration number: 3 + Iteration number: 1 - Temperature 400.000 K - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility VB Fermi level 6.861901 eV - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility CB Fermi level 7.030498 eV + =================================================================== + Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] + =================================================================== + + 400.000 6.8619 0.999997E+13 0.508748E-02 x-axis + 0.677962E-02 y-axis + 0.912891E-02 z-axis + 0.699867E-02 avg + 500.000 7.0136 0.100000E+14 0.292498E-01 x-axis + 0.391414E-01 y-axis + 0.522029E-01 z-axis + 0.401980E-01 avg + + 0.401980E-01 Err + + Iteration number: 2 - Temperature 500.000 K - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility VB Fermi level 7.013557 eV - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility CB Fermi level 6.872901 eV =================================================================== Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] @@ -188,64 +203,16 @@ 0.702124E-02 y-axis 0.933232E-02 z-axis 0.717643E-02 avg - 0.1778E-03 Err 500.000 7.0136 0.100000E+14 0.297767E-01 x-axis 0.405594E-01 y-axis 0.535011E-01 z-axis 0.412791E-01 avg - 0.1081E-02 Err - =================================================================== - Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs] - =================================================================== + 0.108106E-02 Err - 400.000 7.0305 0.999998E+13 0.369723E+02 x-axis - 0.369723E+02 y-axis - 0.573447E+02 z-axis - 0.437631E+02 avg - 0.1290E+01 Err - 500.000 6.8729 0.999997E+13 0.251833E+02 x-axis - 0.251833E+02 y-axis - 0.389751E+02 z-axis - 0.297806E+02 avg - 0.8567E+00 Err - Total time so far - MOBITER : 0.00s CPU 0.00s WALL ( 1 calls) + Iteration number: 3 - Iteration number: 4 - - Applying a scissor shift of 0.70000 eV to the conduction states - - Temperature 400.000 K - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility VB Fermi level 6.861901 eV - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility CB Fermi level 7.030498 eV - - Temperature 500.000 K - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility VB Fermi level 7.013557 eV - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility CB Fermi level 6.872901 eV - Progression iq (fine) = 50/ 343 - Creation of a restart point - Progression iq (fine) = 100/ 343 - Creation of a restart point - Progression iq (fine) = 150/ 343 - Creation of a restart point - Progression iq (fine) = 200/ 343 - Creation of a restart point - Progression iq (fine) = 250/ 343 - Creation of a restart point - Progression iq (fine) = 300/ 343 - Creation of a restart point - Creation of a restart point - =================================================================== Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] =================================================================== @@ -254,30 +221,30 @@ 0.706249E-02 y-axis 0.936655E-02 z-axis 0.720779E-02 avg - 0.3137E-04 Err 500.000 7.0136 0.100000E+14 0.298890E-01 x-axis 0.408072E-01 y-axis 0.537310E-01 z-axis 0.414757E-01 avg - 0.1967E-03 Err + + 0.196654E-03 Err + + Iteration number: 4 + =================================================================== - Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs] + Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] =================================================================== - 400.000 7.0305 0.999998E+13 0.368935E+02 x-axis - 0.368935E+02 y-axis - 0.568370E+02 z-axis - 0.435413E+02 avg - 0.2218E+00 Err - 500.000 6.8729 0.999997E+13 0.251333E+02 x-axis - 0.251333E+02 y-axis - 0.386364E+02 z-axis - 0.296343E+02 avg - 0.1463E+00 Err - Total time so far - MOBITER : 28.63s CPU 30.12s WALL ( 2 calls) + 400.000 6.8619 0.999997E+13 0.519833E-02 x-axis + 0.707076E-02 y-axis + 0.938236E-02 z-axis + 0.721715E-02 avg + 500.000 7.0136 0.100000E+14 0.299135E-01 x-axis + 0.408575E-01 y-axis + 0.538368E-01 z-axis + 0.415360E-01 avg + 0.602225E-04 Err Iteration number: 5 @@ -285,11 +252,6 @@ The iteration reached the maximum but did not converge. =================================================================== - =================================================================== - Memory usage: VmHWM = 23Mb - VmPeak = 301Mb - =================================================================== - Unfolding on the coarse grid elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls) @@ -299,16 +261,13 @@ Electron-Phonon interpolation - ephwann : 28.99s CPU 30.50s WALL ( 1 calls) - ep-interp : 28.78s CPU 30.27s WALL ( 344 calls) + ephwann : 0.22s CPU 0.22s WALL ( 1 calls) - DynW2B : 0.01s CPU 0.01s WALL ( 344 calls) - HamW2B : 5.33s CPU 5.46s WALL ( 236670 calls) - ephW2Bp : 0.82s CPU 1.86s WALL ( 344 calls) + HamW2B : 0.01s CPU 0.01s WALL ( 686 calls) Total program execution - EPW : 28.99s CPU 30.50s WALL + EPW : 0.22s CPU 0.22s WALL Please consider citing: diff --git a/test-suite/epw_mob_ibte/benchmark.out.git.inp=epw4.in.args=3 b/test-suite/epw_mob_ibte/benchmark.out.git.inp=epw4.in.args=3 deleted file mode 100644 index a6e4fd15f..000000000 --- a/test-suite/epw_mob_ibte/benchmark.out.git.inp=epw4.in.args=3 +++ /dev/null @@ -1,567 +0,0 @@ - - ``: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.5.0.0 starts on 11Oct2018 at 15:28: 2 - - This program is part of the open-source Quantum ESPRESSO suite - for quantum simulation of materials; please cite - "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - URL http://www.quantum-espresso.org", - in publications or presentations arising from this work. More details at - http://www.quantum-espresso.org/quote - - Parallel version (MPI), running on 1 processors - - MPI processes distributed on 1 nodes - - ------------------------------------------------------------------------ - 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 - convergence threshold = 0.0E+00 - beta = 0.0000 - number of iterations used = 0 - Exchange-correlation = not set (-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 0.00s WALL - - EPW : 0.00s CPU 0.00s WALL - - No wavefunction gauge setting applied - - ------------------------------------------------------------------- - Using si.ukk from disk - ------------------------------------------------------------------- - - - Using kmap and kgmap from disk - - Do not need to read .epb files; read .fmt files - - - Band disentanglement is used: nbndsub = 8 - Use zone-centred Wigner-Seitz cells - Number of WS vectors for electrons 279 - Number of WS vectors for phonons 19 - Number of WS vectors for electron-phonon 19 - Results may improve by using use_ws == .true. - - Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file - - - Reading interatomic force constants - - Read Z* and epsilon - IFC last -0.0026126 - Norm of the difference between old and new effective charges: 0.0000000 - Norm of the difference between old and new force-constants: 0.0000020 - Imposed crystal ASR - - Finished reading ifcs - - - Finished reading Wann rep data from file - - =================================================================== - Memory usage: VmHWM = 12Mb - VmPeak = 273Mb - =================================================================== - - Using uniform q-mesh: 7 7 7 - Size of q point mesh for interpolation: 343 - Using uniform MP k-mesh: 7 7 7 - Size of k point mesh for interpolation: 40 - Max number of k points per pool: 40 - - Fermi energy coarse grid = 0.000000 eV - - Fermi energy is calculated from the fine k-mesh: Ef = 6.339674 eV - - Warning: check if difference with Fermi level fine grid makes sense - - =================================================================== - - ibndmin = 2 ebndmin = 0.190 - ibndmax = 8 ebndmax = 0.760 - - - Number of ep-matrix elements per pool : 5880 ~= 45.94 Kb (@ 8 bytes/ DP) - - =================================================================== - Start solving iterative Boltzmann Transport Equation - =================================================================== - - - Iteration number: 1 - - Applying a scissor shift of 0.70000 eV to the conduction states - - Temperature 400.000 K - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility VB Fermi level 6.861901 eV - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility CB Fermi level 7.030498 eV - - Temperature 500.000 K - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility VB Fermi level 7.013560 eV - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility CB Fermi level 6.872905 eV - - =================================================================== - Scattering rate - =================================================================== - - - Fermi Surface thickness = 4.000000 eV - This is computed with respect to the fine Fermi level 6.339674 eV - Only states between 2.339674 eV and 10.339674 eV will be included - - Progression iq (fine) = 50/ 343 - Progression iq (fine) = 100/ 343 - Progression iq (fine) = 150/ 343 - Progression iq (fine) = 200/ 343 - Progression iq (fine) = 250/ 343 - Progression iq (fine) = 300/ 343 - Temperature 400.000 K - Average over degenerate eigenstates is performed - Average over degenerate eigenstates in CB is performed - - Writing scattering rate to file - - Temperature 500.000 K - Average over degenerate eigenstates is performed - Average over degenerate eigenstates in CB is performed - - Writing scattering rate to file - - - =================================================================== - Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] - =================================================================== - - 400.000 6.8619 0.100000E+14 0.478637E-02 x-axis - 0.478658E-02 y-axis - 0.115242E-01 z-axis - 0.703239E-02 avg - 500.000 7.0136 0.100000E+14 0.274743E-01 x-axis - 0.274758E-01 y-axis - 0.637071E-01 z-axis - 0.395524E-01 avg - - =================================================================== - Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs] - =================================================================== - - 400.000 7.0305 0.100001E+14 0.340694E+02 x-axis - 0.584587E+02 y-axis - 0.584588E+02 z-axis - 0.503290E+02 avg - 500.000 6.8729 0.100000E+14 0.231476E+02 x-axis - 0.397038E+02 y-axis - 0.397039E+02 z-axis - 0.341851E+02 avg - - Note: Mobility are sorted by ascending values and might not correspond to the expected (x,y,z) axis. - Total time so far - SCAT : 0.43s CPU 0.43s WALL ( 343 calls) - MOB : 0.00s CPU 0.00s WALL ( 1 calls) - - - Iteration number: 2 - - Applying a scissor shift of 0.70000 eV to the conduction states - - Temperature 400.000 K - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility VB Fermi level 6.861901 eV - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility CB Fermi level 7.030498 eV - - Temperature 500.000 K - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility VB Fermi level 7.013560 eV - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility CB Fermi level 6.872905 eV - Progression iq (fine) = 50/ 343 - Progression iq (fine) = 100/ 343 - Progression iq (fine) = 150/ 343 - Progression iq (fine) = 200/ 343 - Progression iq (fine) = 250/ 343 - Progression iq (fine) = 300/ 343 - - =================================================================== - Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] - =================================================================== - - 400.000 6.8619 0.100000E+14 0.590051E-02 x-axis - 0.590248E-02 y-axis - 0.116036E-01 z-axis - 0.780221E-02 avg - 0.7802E-02 Err - 500.000 7.0136 0.100000E+14 0.339718E-01 x-axis - 0.339864E-01 y-axis - 0.644797E-01 z-axis - 0.441460E-01 avg - 0.4415E-01 Err - - =================================================================== - Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs] - =================================================================== - - 400.000 7.0305 0.100001E+14 0.306606E+02 x-axis - 0.484285E+02 y-axis - 0.484296E+02 z-axis - 0.425062E+02 avg - 0.4251E+02 Err - 500.000 6.8729 0.100000E+14 0.209085E+02 x-axis - 0.329592E+02 y-axis - 0.329615E+02 z-axis - 0.289430E+02 avg - 0.2894E+02 Err - Total time so far - MOBITER : 3.15s CPU 4.22s WALL ( 1 calls) - - - Iteration number: 3 - - Applying a scissor shift of 0.70000 eV to the conduction states - - Temperature 400.000 K - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility VB Fermi level 6.861901 eV - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility CB Fermi level 7.030498 eV - - Temperature 500.000 K - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility VB Fermi level 7.013560 eV - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility CB Fermi level 6.872905 eV - Progression iq (fine) = 50/ 343 - Progression iq (fine) = 100/ 343 - Progression iq (fine) = 150/ 343 - Progression iq (fine) = 200/ 343 - Progression iq (fine) = 250/ 343 - Progression iq (fine) = 300/ 343 - - =================================================================== - Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] - =================================================================== - - 400.000 6.8619 0.100000E+14 0.644417E-02 x-axis - 0.644751E-02 y-axis - 0.118128E-01 z-axis - 0.823483E-02 avg - 0.4326E-03 Err - 500.000 7.0136 0.100000E+14 0.371091E-01 x-axis - 0.371345E-01 y-axis - 0.657224E-01 z-axis - 0.466553E-01 avg - 0.2509E-02 Err - - =================================================================== - Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs] - =================================================================== - - 400.000 7.0305 0.100001E+14 0.310017E+02 x-axis - 0.501495E+02 y-axis - 0.501503E+02 z-axis - 0.437672E+02 avg - 0.1261E+01 Err - 500.000 6.8729 0.100000E+14 0.211251E+02 x-axis - 0.341053E+02 y-axis - 0.341071E+02 z-axis - 0.297792E+02 avg - 0.8362E+00 Err - Total time so far - MOBITER : 6.21s CPU 8.45s WALL ( 2 calls) - - - Iteration number: 4 - - Applying a scissor shift of 0.70000 eV to the conduction states - - Temperature 400.000 K - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility VB Fermi level 6.861901 eV - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility CB Fermi level 7.030498 eV - - Temperature 500.000 K - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility VB Fermi level 7.013560 eV - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility CB Fermi level 6.872905 eV - Progression iq (fine) = 50/ 343 - Progression iq (fine) = 100/ 343 - Progression iq (fine) = 150/ 343 - Progression iq (fine) = 200/ 343 - Progression iq (fine) = 250/ 343 - Progression iq (fine) = 300/ 343 - - =================================================================== - Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] - =================================================================== - - 400.000 6.8619 0.100000E+14 0.660118E-02 x-axis - 0.660483E-02 y-axis - 0.118134E-01 z-axis - 0.833980E-02 avg - 0.1050E-03 Err - 500.000 7.0136 0.100000E+14 0.380423E-01 x-axis - 0.380701E-01 y-axis - 0.657563E-01 z-axis - 0.472896E-01 avg - 0.6342E-03 Err - - =================================================================== - Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs] - =================================================================== - - 400.000 7.0305 0.100001E+14 0.309675E+02 x-axis - 0.498542E+02 y-axis - 0.498551E+02 z-axis - 0.435590E+02 avg - 0.2082E+00 Err - 500.000 6.8729 0.100000E+14 0.211041E+02 x-axis - 0.339105E+02 y-axis - 0.339125E+02 z-axis - 0.296424E+02 avg - 0.1368E+00 Err - Total time so far - MOBITER : 9.26s CPU 12.65s WALL ( 3 calls) - - - Iteration number: 5 - - Applying a scissor shift of 0.70000 eV to the conduction states - - Temperature 400.000 K - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility VB Fermi level 6.861901 eV - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility CB Fermi level 7.030498 eV - - Temperature 500.000 K - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility VB Fermi level 7.013560 eV - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility CB Fermi level 6.872905 eV - Progression iq (fine) = 50/ 343 - Progression iq (fine) = 100/ 343 - Progression iq (fine) = 150/ 343 - Progression iq (fine) = 200/ 343 - Progression iq (fine) = 250/ 343 - Progression iq (fine) = 300/ 343 - - =================================================================== - Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] - =================================================================== - - 400.000 6.8619 0.100000E+14 0.666450E-02 x-axis - 0.666825E-02 y-axis - 0.118240E-01 z-axis - 0.838558E-02 avg - 0.4578E-04 Err - 500.000 7.0136 0.100000E+14 0.384180E-01 x-axis - 0.384467E-01 y-axis - 0.658280E-01 z-axis - 0.475642E-01 avg - 0.2746E-03 Err - - =================================================================== - Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs] - =================================================================== - - 400.000 7.0305 0.100001E+14 0.309709E+02 x-axis - 0.499049E+02 y-axis - 0.499058E+02 z-axis - 0.435939E+02 avg - 0.3491E-01 Err - 500.000 6.8729 0.100000E+14 0.211062E+02 x-axis - 0.339436E+02 y-axis - 0.339456E+02 z-axis - 0.296651E+02 avg - 0.2274E-01 Err - Total time so far - MOBITER : 12.35s CPU 16.89s WALL ( 4 calls) - - - Iteration number: 6 - - Applying a scissor shift of 0.70000 eV to the conduction states - - Temperature 400.000 K - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility VB Fermi level 6.861901 eV - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility CB Fermi level 7.030498 eV - - Temperature 500.000 K - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility VB Fermi level 7.013560 eV - Valence band maximum = 6.255486 eV - Conduction band minimum = 7.660802 eV - Mobility CB Fermi level 6.872905 eV - Progression iq (fine) = 50/ 343 - Progression iq (fine) = 100/ 343 - Progression iq (fine) = 150/ 343 - Progression iq (fine) = 200/ 343 - Progression iq (fine) = 250/ 343 - Progression iq (fine) = 300/ 343 - - =================================================================== - Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] - =================================================================== - - 400.000 6.8619 0.100000E+14 0.668478E-02 x-axis - 0.668856E-02 y-axis - 0.118253E-01 z-axis - 0.839956E-02 avg - 0.1398E-04 Err - 500.000 7.0136 0.100000E+14 0.385409E-01 x-axis - 0.385698E-01 y-axis - 0.658391E-01 z-axis - 0.476499E-01 avg - 0.8572E-04 Err - - =================================================================== - Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs] - =================================================================== - - 400.000 7.0305 0.100001E+14 0.309706E+02 x-axis - 0.498962E+02 y-axis - 0.498971E+02 z-axis - 0.435880E+02 avg - 0.5909E-02 Err - 500.000 6.8729 0.100000E+14 0.211060E+02 x-axis - 0.339380E+02 y-axis - 0.339399E+02 z-axis - 0.296613E+02 avg - 0.3816E-02 Err - Total time so far - MOBITER : 15.43s CPU 21.13s WALL ( 5 calls) - - =================================================================== - Memory usage: VmHWM = 20Mb - VmPeak = 297Mb - =================================================================== - - - Unfolding on the coarse grid - elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls) - - INITIALIZATION: - - - - Electron-Phonon interpolation - ephwann : 18.05s CPU 24.91s WALL ( 1 calls) - ep-interp : 17.87s CPU 24.73s WALL ( 2058 calls) - - DynW2B : 0.04s CPU 0.04s WALL ( 2058 calls) - HamW2B : 1.66s CPU 2.01s WALL ( 82360 calls) - ephW2Bp : 5.40s CPU 10.95s WALL ( 2058 calls) - - - Total program execution - EPW : 18.05s CPU 24.91s WALL - - - Please consider citing: - S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016) - - In addition, if you used anisotropic Eliashberg superconductivity please cite: - E. R. Margine and F. Giustino, Phys. Rev. B 87, 024505 (2013) - if you used transport properties (scattering rates, mobility) please cite: - S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018) diff --git a/test-suite/epw_mob_ibte/epw2.in b/test-suite/epw_mob_ibte/epw2.in index 8dc11b7f9..a05f1d35f 100644 --- a/test-suite/epw_mob_ibte/epw2.in +++ b/test-suite/epw_mob_ibte/epw2.in @@ -20,6 +20,7 @@ ncarrier = 1E13 mp_mesh_k = .false. iterative_bte = .true. + epmatkqread = .false. mob_maxiter = 3 broyden_beta= 1.0 @@ -32,6 +33,7 @@ restart = .true. restart_freq = 50 + selecqread = .false. lifc = .true. asr_typ = 'crystal' @@ -62,7 +64,6 @@ wdata(13) = 'write_hr = .true.' wdata(14) = 'write_rmn = .true.' - elecselfen = .false. phonselfen = .false. a2f = .false. diff --git a/test-suite/epw_mob_ibte/epw3.in b/test-suite/epw_mob_ibte/epw3.in index 6bafabb64..b67f8bc64 100644 --- a/test-suite/epw_mob_ibte/epw3.in +++ b/test-suite/epw_mob_ibte/epw3.in @@ -17,9 +17,10 @@ scattering_serta = .true. int_mob = .true. carrier = .true. - ncarrier = 1E13 + ncarrier = -1E13 mp_mesh_k = .false. iterative_bte = .true. + epmatkqread = .true. mob_maxiter = 4 broyden_beta= 1.0 diff --git a/test-suite/epw_mob_ibte_sym/LGX.txt b/test-suite/epw_mob_ibte_sym/LGX.txt new file mode 100644 index 000000000..1735e22a1 --- /dev/null +++ b/test-suite/epw_mob_ibte_sym/LGX.txt @@ -0,0 +1,101 @@ +100 crystal +0.5 0.5 0.5 0.01 +0.49 0.49 0.49 0.01 +0.48 0.48 0.48 0.01 +0.47 0.47 0.47 0.01 +0.46 0.46 0.46 0.01 +0.45 0.45 0.45 0.01 +0.44 0.44 0.44 0.01 +0.43 0.43 0.43 0.01 +0.42 0.42 0.42 0.01 +0.41 0.41 0.41 0.01 +0.4 0.4 0.4 0.01 +0.39 0.39 0.39 0.01 +0.38 0.38 0.38 0.01 +0.37 0.37 0.37 0.01 +0.36 0.36 0.36 0.01 +0.35 0.35 0.35 0.01 +0.34 0.34 0.34 0.01 +0.33 0.33 0.33 0.01 +0.32 0.32 0.32 0.01 +0.31 0.31 0.31 0.01 +0.3 0.3 0.3 0.01 +0.29 0.29 0.29 0.01 +0.28 0.28 0.28 0.01 +0.27 0.27 0.27 0.01 +0.26 0.26 0.26 0.01 +0.25 0.25 0.25 0.01 +0.24 0.24 0.24 0.01 +0.23 0.23 0.23 0.01 +0.22 0.22 0.22 0.01 +0.21 0.21 0.21 0.01 +0.2 0.2 0.2 0.01 +0.19 0.19 0.19 0.01 +0.18 0.18 0.18 0.01 +0.17 0.17 0.17 0.01 +0.16 0.16 0.16 0.01 +0.15 0.15 0.15 0.01 +0.14 0.14 0.14 0.01 +0.13 0.13 0.13 0.01 +0.12 0.12 0.12 0.01 +0.11 0.11 0.11 0.01 +0.1 0.1 0.1 0.01 +0.09 0.09 0.09 0.01 +0.08 0.08 0.08 0.01 +0.07 0.07 0.07 0.01 +0.06 0.06 0.06 0.01 +0.05 0.05 0.05 0.01 +0.04 0.04 0.04 0.01 +0.03 0.03 0.03 0.01 +0.02 0.02 0.02 0.01 +0.01 0.01 0.01 0.01 +0.0 0.0 0.0 0.01 +0.0 0.01 0.01 0.01 +0.0 0.02 0.02 0.01 +0.0 0.03 0.03 0.01 +0.0 0.04 0.04 0.01 +0.0 0.05 0.05 0.01 +0.0 0.06 0.06 0.01 +0.0 0.07 0.07 0.01 +0.0 0.08 0.08 0.01 +0.0 0.09 0.09 0.01 +0.0 0.1 0.1 0.01 +0.0 0.11 0.11 0.01 +0.0 0.12 0.12 0.01 +0.0 0.13 0.13 0.01 +0.0 0.14 0.14 0.01 +0.0 0.15 0.15 0.01 +0.0 0.16 0.16 0.01 +0.0 0.17 0.17 0.01 +0.0 0.18 0.18 0.01 +0.0 0.19 0.19 0.01 +0.0 0.2 0.2 0.01 +0.0 0.21 0.21 0.01 +0.0 0.22 0.22 0.01 +0.0 0.23 0.23 0.01 +0.0 0.24 0.24 0.01 +0.0 0.25 0.25 0.01 +0.0 0.26 0.26 0.01 +0.0 0.27 0.27 0.01 +0.0 0.28 0.28 0.01 +0.0 0.29 0.29 0.01 +0.0 0.3 0.3 0.01 +0.0 0.31 0.31 0.01 +0.0 0.32 0.32 0.01 +0.0 0.33 0.33 0.01 +0.0 0.34 0.34 0.01 +0.0 0.35 0.35 0.01 +0.0 0.36 0.36 0.01 +0.0 0.37 0.37 0.01 +0.0 0.38 0.38 0.01 +0.0 0.39 0.39 0.01 +0.0 0.4 0.4 0.01 +0.0 0.41 0.41 0.01 +0.0 0.42 0.42 0.01 +0.0 0.43 0.43 0.01 +0.0 0.44 0.44 0.01 +0.0 0.45 0.45 0.01 +0.0 0.46 0.46 0.01 +0.0 0.47 0.47 0.01 +0.0 0.48 0.48 0.01 +0.0 0.49 0.49 0.01 diff --git a/test-suite/epw_mob_ibte_sym/Si_r.upf b/test-suite/epw_mob_ibte_sym/Si_r.upf new file mode 100644 index 000000000..bb76133bc --- /dev/null +++ b/test-suite/epw_mob_ibte_sym/Si_r.upf @@ -0,0 +1,6765 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +fully-relativistic version 3.2.3 08/16/2016 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +Si 14.00 3 2 4 both +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 6.00 +3 0 2.00 +3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.60000 -0.39735 4 9 6.40000 +1 1.71000 -0.14959 4 9 6.40000 +2 1.90000 0.05000 4 9 6.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.60000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.50000 +1 2 2.49961 +2 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 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a/test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=epw1.in.args=3 b/test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=epw1.in.args=3 new file mode 100644 index 000000000..69a02f768 --- /dev/null +++ b/test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=epw1.in.args=3 @@ -0,0 +1,1001 @@ + + ``: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.5.0.0 starts on 16Oct2018 at 16: 4:52 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + + Reading data from directory: + ./si.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation = PBE ( 1 4 3 4 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 151 151 61 1139 1139 331 + + + -- + + 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 = 10.0000 Ry + charge density cut-off = 40.0000 Ry + convergence threshold = 0.0E+00 + beta = 0.0000 + number of iterations used = 0 + Exchange-correlation = PBE ( 1 4 3 4 0 0) + + + 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 28.0879 tau( 1) = ( 0.00000 0.00000 0.00000 ) + 2 Si 28.0879 tau( 2) = ( 0.25000 0.25000 0.25000 ) + + 49 Sym.Ops. (with q -> -q+G ) + + + G cutoff = 106.7000 ( 1139 G-vectors) FFT grid: ( 16, 16, 16) + number of k points= 216 + cart. coord. in units 2pi/a_0 + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0092593 + k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0092593 + k( 4) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0092593 + k( 5) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0092593 + k( 6) = ( -0.8333333 0.8333333 -0.8333333), wk = 0.0092593 + k( 7) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 + k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 + k( 9) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0092593 + k( 10) = ( -0.3333333 0.6666667 -0.3333333), wk = 0.0092593 + k( 11) = ( -0.5000000 0.8333333 -0.5000000), wk = 0.0092593 + k( 12) = ( -0.6666667 1.0000000 -0.6666667), wk = 0.0092593 + k( 13) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 + k( 14) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0092593 + k( 15) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0092593 + k( 16) = ( -0.1666667 0.8333333 -0.1666667), wk = 0.0092593 + k( 17) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0092593 + k( 18) = ( -0.5000000 1.1666667 -0.5000000), wk = 0.0092593 + k( 19) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0092593 + k( 20) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0092593 + k( 21) = ( 0.1666667 0.8333333 0.1666667), wk = 0.0092593 + k( 22) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0092593 + k( 23) = ( -0.1666667 1.1666667 -0.1666667), wk = 0.0092593 + k( 24) = ( -0.3333333 1.3333333 -0.3333333), wk = 0.0092593 + k( 25) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0092593 + k( 26) = ( 0.5000000 0.8333333 0.5000000), wk = 0.0092593 + k( 27) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0092593 + k( 28) = ( 0.1666667 1.1666667 0.1666667), wk = 0.0092593 + k( 29) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0092593 + k( 30) = ( -0.1666667 1.5000000 -0.1666667), wk = 0.0092593 + k( 31) = ( 0.8333333 0.8333333 0.8333333), wk = 0.0092593 + k( 32) = ( 0.6666667 1.0000000 0.6666667), wk = 0.0092593 + k( 33) = ( 0.5000000 1.1666667 0.5000000), wk = 0.0092593 + k( 34) = ( 0.3333333 1.3333333 0.3333333), wk = 0.0092593 + k( 35) = ( 0.1666667 1.5000000 0.1666667), wk = 0.0092593 + k( 36) = ( 0.0000000 1.6666667 0.0000000), wk = 0.0092593 + k( 37) = ( -0.1666667 -0.1666667 0.1666667), wk = 0.0092593 + k( 38) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0092593 + k( 39) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593 + k( 40) = ( -0.6666667 0.3333333 -0.3333333), wk = 0.0092593 + k( 41) = ( -0.8333333 0.5000000 -0.5000000), wk = 0.0092593 + k( 42) = ( -1.0000000 0.6666667 -0.6666667), wk = 0.0092593 + k( 43) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 + k( 44) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0092593 + k( 45) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0092593 + k( 46) = ( -0.5000000 0.5000000 -0.1666667), wk = 0.0092593 + k( 47) = ( -0.6666667 0.6666667 -0.3333333), wk = 0.0092593 + k( 48) = ( -0.8333333 0.8333333 -0.5000000), wk = 0.0092593 + k( 49) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0092593 + k( 50) = ( -0.0000000 0.3333333 0.3333333), wk = 0.0092593 + k( 51) = ( -0.1666667 0.5000000 0.1666667), wk = 0.0092593 + k( 52) = ( -0.3333333 0.6666667 0.0000000), wk = 0.0092593 + k( 53) = ( -0.5000000 0.8333333 -0.1666667), wk = 0.0092593 + k( 54) = ( -0.6666667 1.0000000 -0.3333333), wk = 0.0092593 + k( 55) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0092593 + k( 56) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0092593 + k( 57) = ( -0.0000000 0.6666667 0.3333333), wk = 0.0092593 + k( 58) = ( -0.1666667 0.8333333 0.1666667), wk = 0.0092593 + k( 59) = ( -0.3333333 1.0000000 0.0000000), wk = 0.0092593 + k( 60) = ( -0.5000000 1.1666667 -0.1666667), wk = 0.0092593 + k( 61) = ( 0.5000000 0.5000000 0.8333333), wk = 0.0092593 + k( 62) = ( 0.3333333 0.6666667 0.6666667), wk = 0.0092593 + k( 63) = ( 0.1666667 0.8333333 0.5000000), wk = 0.0092593 + k( 64) = ( 0.0000000 1.0000000 0.3333333), wk = 0.0092593 + k( 65) = ( -0.1666667 1.1666667 0.1666667), wk = 0.0092593 + k( 66) = ( -0.3333333 1.3333333 0.0000000), wk = 0.0092593 + k( 67) = ( 0.6666667 0.6666667 1.0000000), wk = 0.0092593 + k( 68) = ( 0.5000000 0.8333333 0.8333333), wk = 0.0092593 + k( 69) = ( 0.3333333 1.0000000 0.6666667), wk = 0.0092593 + k( 70) = ( 0.1666667 1.1666667 0.5000000), wk = 0.0092593 + k( 71) = ( -0.0000000 1.3333333 0.3333333), wk = 0.0092593 + k( 72) = ( -0.1666667 1.5000000 0.1666667), wk = 0.0092593 + k( 73) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0092593 + k( 74) = ( -0.5000000 -0.1666667 0.1666667), wk = 0.0092593 + k( 75) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0092593 + k( 76) = ( -0.8333333 0.1666667 -0.1666667), wk = 0.0092593 + k( 77) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0092593 + k( 78) = ( -1.1666667 0.5000000 -0.5000000), wk = 0.0092593 + k( 79) = ( -0.1666667 -0.1666667 0.5000000), wk = 0.0092593 + k( 80) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0092593 + k( 81) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 + k( 82) = ( -0.6666667 0.3333333 0.0000000), wk = 0.0092593 + k( 83) = ( -0.8333333 0.5000000 -0.1666667), wk = 0.0092593 + k( 84) = ( -1.0000000 0.6666667 -0.3333333), wk = 0.0092593 + k( 85) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0092593 + k( 86) = ( -0.1666667 0.1666667 0.5000000), wk = 0.0092593 + k( 87) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0092593 + k( 88) = ( -0.5000000 0.5000000 0.1666667), wk = 0.0092593 + k( 89) = ( -0.6666667 0.6666667 -0.0000000), wk = 0.0092593 + k( 90) = ( -0.8333333 0.8333333 -0.1666667), wk = 0.0092593 + k( 91) = ( 0.1666667 0.1666667 0.8333333), wk = 0.0092593 + k( 92) = ( -0.0000000 0.3333333 0.6666667), wk = 0.0092593 + k( 93) = ( -0.1666667 0.5000000 0.5000000), wk = 0.0092593 + k( 94) = ( -0.3333333 0.6666667 0.3333333), wk = 0.0092593 + k( 95) = ( -0.5000000 0.8333333 0.1666667), wk = 0.0092593 + k( 96) = ( -0.6666667 1.0000000 0.0000000), wk = 0.0092593 + k( 97) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0092593 + k( 98) = ( 0.1666667 0.5000000 0.8333333), wk = 0.0092593 + k( 99) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0092593 + k( 100) = ( -0.1666667 0.8333333 0.5000000), wk = 0.0092593 + k( 101) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0092593 + k( 102) = ( -0.5000000 1.1666667 0.1666667), wk = 0.0092593 + k( 103) = ( 0.5000000 0.5000000 1.1666667), wk = 0.0092593 + k( 104) = ( 0.3333333 0.6666667 1.0000000), wk = 0.0092593 + k( 105) = ( 0.1666667 0.8333333 0.8333333), wk = 0.0092593 + k( 106) = ( -0.0000000 1.0000000 0.6666667), wk = 0.0092593 + k( 107) = ( -0.1666667 1.1666667 0.5000000), wk = 0.0092593 + k( 108) = ( -0.3333333 1.3333333 0.3333333), wk = 0.0092593 + k( 109) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0092593 + k( 110) = ( -0.6666667 -0.3333333 0.3333333), wk = 0.0092593 + k( 111) = ( -0.8333333 -0.1666667 0.1666667), wk = 0.0092593 + k( 112) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 113) = ( -1.1666667 0.1666667 -0.1666667), wk = 0.0092593 + k( 114) = ( -1.3333333 0.3333333 -0.3333333), wk = 0.0092593 + k( 115) = ( -0.3333333 -0.3333333 0.6666667), wk = 0.0092593 + k( 116) = ( -0.5000000 -0.1666667 0.5000000), wk = 0.0092593 + k( 117) = ( -0.6666667 0.0000000 0.3333333), wk = 0.0092593 + k( 118) = ( -0.8333333 0.1666667 0.1666667), wk = 0.0092593 + k( 119) = ( -1.0000000 0.3333333 0.0000000), wk = 0.0092593 + k( 120) = ( -1.1666667 0.5000000 -0.1666667), wk = 0.0092593 + k( 121) = ( -0.1666667 -0.1666667 0.8333333), wk = 0.0092593 + k( 122) = ( -0.3333333 0.0000000 0.6666667), wk = 0.0092593 + k( 123) = ( -0.5000000 0.1666667 0.5000000), wk = 0.0092593 + k( 124) = ( -0.6666667 0.3333333 0.3333333), wk = 0.0092593 + k( 125) = ( -0.8333333 0.5000000 0.1666667), wk = 0.0092593 + k( 126) = ( -1.0000000 0.6666667 0.0000000), wk = 0.0092593 + k( 127) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0092593 + k( 128) = ( -0.1666667 0.1666667 0.8333333), wk = 0.0092593 + k( 129) = ( -0.3333333 0.3333333 0.6666667), wk = 0.0092593 + k( 130) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0092593 + k( 131) = ( -0.6666667 0.6666667 0.3333333), wk = 0.0092593 + k( 132) = ( -0.8333333 0.8333333 0.1666667), wk = 0.0092593 + k( 133) = ( 0.1666667 0.1666667 1.1666667), wk = 0.0092593 + k( 134) = ( 0.0000000 0.3333333 1.0000000), wk = 0.0092593 + k( 135) = ( -0.1666667 0.5000000 0.8333333), wk = 0.0092593 + k( 136) = ( -0.3333333 0.6666667 0.6666667), wk = 0.0092593 + k( 137) = ( -0.5000000 0.8333333 0.5000000), wk = 0.0092593 + k( 138) = ( -0.6666667 1.0000000 0.3333333), wk = 0.0092593 + k( 139) = ( 0.3333333 0.3333333 1.3333333), wk = 0.0092593 + k( 140) = ( 0.1666667 0.5000000 1.1666667), wk = 0.0092593 + k( 141) = ( -0.0000000 0.6666667 1.0000000), wk = 0.0092593 + k( 142) = ( -0.1666667 0.8333333 0.8333333), wk = 0.0092593 + k( 143) = ( -0.3333333 1.0000000 0.6666667), wk = 0.0092593 + k( 144) = ( -0.5000000 1.1666667 0.5000000), wk = 0.0092593 + k( 145) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0092593 + k( 146) = ( -0.8333333 -0.5000000 0.5000000), wk = 0.0092593 + k( 147) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0092593 + k( 148) = ( -1.1666667 -0.1666667 0.1666667), wk = 0.0092593 + k( 149) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0092593 + k( 150) = ( -1.5000000 0.1666667 -0.1666667), wk = 0.0092593 + k( 151) = ( -0.5000000 -0.5000000 0.8333333), wk = 0.0092593 + k( 152) = ( -0.6666667 -0.3333333 0.6666667), wk = 0.0092593 + k( 153) = ( -0.8333333 -0.1666667 0.5000000), wk = 0.0092593 + k( 154) = ( -1.0000000 0.0000000 0.3333333), wk = 0.0092593 + k( 155) = ( -1.1666667 0.1666667 0.1666667), wk = 0.0092593 + k( 156) = ( -1.3333333 0.3333333 0.0000000), wk = 0.0092593 + k( 157) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0092593 + k( 158) = ( -0.5000000 -0.1666667 0.8333333), wk = 0.0092593 + k( 159) = ( -0.6666667 -0.0000000 0.6666667), wk = 0.0092593 + k( 160) = ( -0.8333333 0.1666667 0.5000000), wk = 0.0092593 + k( 161) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0092593 + k( 162) = ( -1.1666667 0.5000000 0.1666667), wk = 0.0092593 + k( 163) = ( -0.1666667 -0.1666667 1.1666667), wk = 0.0092593 + k( 164) = ( -0.3333333 -0.0000000 1.0000000), wk = 0.0092593 + k( 165) = ( -0.5000000 0.1666667 0.8333333), wk = 0.0092593 + k( 166) = ( -0.6666667 0.3333333 0.6666667), wk = 0.0092593 + k( 167) = ( -0.8333333 0.5000000 0.5000000), wk = 0.0092593 + k( 168) = ( -1.0000000 0.6666667 0.3333333), wk = 0.0092593 + k( 169) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0092593 + k( 170) = ( -0.1666667 0.1666667 1.1666667), wk = 0.0092593 + k( 171) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0092593 + k( 172) = ( -0.5000000 0.5000000 0.8333333), wk = 0.0092593 + k( 173) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0092593 + k( 174) = ( -0.8333333 0.8333333 0.5000000), wk = 0.0092593 + k( 175) = ( 0.1666667 0.1666667 1.5000000), wk = 0.0092593 + k( 176) = ( -0.0000000 0.3333333 1.3333333), wk = 0.0092593 + k( 177) = ( -0.1666667 0.5000000 1.1666667), wk = 0.0092593 + k( 178) = ( -0.3333333 0.6666667 1.0000000), wk = 0.0092593 + k( 179) = ( -0.5000000 0.8333333 0.8333333), wk = 0.0092593 + k( 180) = ( -0.6666667 1.0000000 0.6666667), wk = 0.0092593 + k( 181) = ( -0.8333333 -0.8333333 0.8333333), wk = 0.0092593 + k( 182) = ( -1.0000000 -0.6666667 0.6666667), wk = 0.0092593 + k( 183) = ( -1.1666667 -0.5000000 0.5000000), wk = 0.0092593 + k( 184) = ( -1.3333333 -0.3333333 0.3333333), wk = 0.0092593 + k( 185) = ( -1.5000000 -0.1666667 0.1666667), wk = 0.0092593 + k( 186) = ( -1.6666667 0.0000000 0.0000000), wk = 0.0092593 + k( 187) = ( -0.6666667 -0.6666667 1.0000000), wk = 0.0092593 + k( 188) = ( -0.8333333 -0.5000000 0.8333333), wk = 0.0092593 + k( 189) = ( -1.0000000 -0.3333333 0.6666667), wk = 0.0092593 + k( 190) = ( -1.1666667 -0.1666667 0.5000000), wk = 0.0092593 + k( 191) = ( -1.3333333 0.0000000 0.3333333), wk = 0.0092593 + k( 192) = ( -1.5000000 0.1666667 0.1666667), wk = 0.0092593 + k( 193) = ( -0.5000000 -0.5000000 1.1666667), wk = 0.0092593 + k( 194) = ( -0.6666667 -0.3333333 1.0000000), wk = 0.0092593 + k( 195) = ( -0.8333333 -0.1666667 0.8333333), wk = 0.0092593 + k( 196) = ( -1.0000000 0.0000000 0.6666667), wk = 0.0092593 + k( 197) = ( -1.1666667 0.1666667 0.5000000), wk = 0.0092593 + k( 198) = ( -1.3333333 0.3333333 0.3333333), wk = 0.0092593 + k( 199) = ( -0.3333333 -0.3333333 1.3333333), wk = 0.0092593 + k( 200) = ( -0.5000000 -0.1666667 1.1666667), wk = 0.0092593 + k( 201) = ( -0.6666667 0.0000000 1.0000000), wk = 0.0092593 + k( 202) = ( -0.8333333 0.1666667 0.8333333), wk = 0.0092593 + k( 203) = ( -1.0000000 0.3333333 0.6666667), wk = 0.0092593 + k( 204) = ( -1.1666667 0.5000000 0.5000000), wk = 0.0092593 + k( 205) = ( -0.1666667 -0.1666667 1.5000000), wk = 0.0092593 + k( 206) = ( -0.3333333 0.0000000 1.3333333), wk = 0.0092593 + k( 207) = ( -0.5000000 0.1666667 1.1666667), wk = 0.0092593 + k( 208) = ( -0.6666667 0.3333333 1.0000000), wk = 0.0092593 + k( 209) = ( -0.8333333 0.5000000 0.8333333), wk = 0.0092593 + k( 210) = ( -1.0000000 0.6666667 0.6666667), wk = 0.0092593 + k( 211) = ( 0.0000000 0.0000000 1.6666667), wk = 0.0092593 + k( 212) = ( -0.1666667 0.1666667 1.5000000), wk = 0.0092593 + k( 213) = ( -0.3333333 0.3333333 1.3333333), wk = 0.0092593 + k( 214) = ( -0.5000000 0.5000000 1.1666667), wk = 0.0092593 + k( 215) = ( -0.6666667 0.6666667 1.0000000), wk = 0.0092593 + k( 216) = ( -0.8333333 0.8333333 0.8333333), wk = 0.0092593 + + PseudoPot. # 1 for Si read from file: + ./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, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + EPW : 0.23s CPU 0.24s WALL + + EPW : 0.30s CPU 0.32s WALL + + No wavefunction gauge setting applied + ------------------------------------------------------------------- + Wannierization on 6 x 6 x 6 electronic grid + ------------------------------------------------------------------- + + Spin CASE ( default = unpolarized ) + + Initializing Wannier90 + + + Initial Wannier projections + + ( 0.00000 0.00000 0.00000) : l = -3 mr = 1 + ( 0.00000 0.00000 0.00000) : l = -3 mr = 2 + ( 0.00000 0.00000 0.00000) : l = -3 mr = 3 + ( 0.00000 0.00000 0.00000) : l = -3 mr = 4 + ( -0.25000 0.75000 -0.25000) : l = -3 mr = 1 + ( -0.25000 0.75000 -0.25000) : l = -3 mr = 2 + ( -0.25000 0.75000 -0.25000) : l = -3 mr = 3 + ( -0.25000 0.75000 -0.25000) : l = -3 mr = 4 + + - Number of bands is ( 10) + - Number of total bands is ( 10) + - Number of excluded bands is ( 0) + - Number of wannier functions is ( 8) + - All guiding functions are given + + Reading data about k-point neighbours + + - All neighbours are found + + AMN + k points = 216 in 1 pools + 1 of 216 on ionode + 2 of 216 on ionode + 3 of 216 on ionode + 4 of 216 on ionode + 5 of 216 on ionode + 6 of 216 on ionode + 7 of 216 on ionode + 8 of 216 on ionode + 9 of 216 on ionode + 10 of 216 on ionode + 11 of 216 on ionode + 12 of 216 on ionode + 13 of 216 on ionode + 14 of 216 on ionode + 15 of 216 on ionode + 16 of 216 on ionode + 17 of 216 on ionode + 18 of 216 on ionode + 19 of 216 on ionode + 20 of 216 on ionode + 21 of 216 on ionode + 22 of 216 on ionode + 23 of 216 on ionode + 24 of 216 on ionode + 25 of 216 on ionode + 26 of 216 on ionode + 27 of 216 on ionode + 28 of 216 on ionode + 29 of 216 on ionode + 30 of 216 on ionode + 31 of 216 on ionode + 32 of 216 on ionode + 33 of 216 on ionode + 34 of 216 on ionode + 35 of 216 on ionode + 36 of 216 on ionode + 37 of 216 on ionode + 38 of 216 on ionode + 39 of 216 on ionode + 40 of 216 on ionode + 41 of 216 on ionode + 42 of 216 on ionode + 43 of 216 on ionode + 44 of 216 on ionode + 45 of 216 on ionode + 46 of 216 on ionode + 47 of 216 on ionode + 48 of 216 on ionode + 49 of 216 on ionode + 50 of 216 on ionode + 51 of 216 on ionode + 52 of 216 on ionode + 53 of 216 on ionode + 54 of 216 on ionode + 55 of 216 on ionode + 56 of 216 on ionode + 57 of 216 on ionode + 58 of 216 on ionode + 59 of 216 on ionode + 60 of 216 on ionode + 61 of 216 on ionode + 62 of 216 on ionode + 63 of 216 on ionode + 64 of 216 on ionode + 65 of 216 on ionode + 66 of 216 on ionode + 67 of 216 on ionode + 68 of 216 on ionode + 69 of 216 on ionode + 70 of 216 on ionode + 71 of 216 on ionode + 72 of 216 on ionode + 73 of 216 on ionode + 74 of 216 on ionode + 75 of 216 on ionode + 76 of 216 on ionode + 77 of 216 on ionode + 78 of 216 on ionode + 79 of 216 on ionode + 80 of 216 on ionode + 81 of 216 on ionode + 82 of 216 on ionode + 83 of 216 on ionode + 84 of 216 on ionode + 85 of 216 on ionode + 86 of 216 on ionode + 87 of 216 on ionode + 88 of 216 on ionode + 89 of 216 on ionode + 90 of 216 on ionode + 91 of 216 on ionode + 92 of 216 on ionode + 93 of 216 on ionode + 94 of 216 on ionode + 95 of 216 on ionode + 96 of 216 on ionode + 97 of 216 on ionode + 98 of 216 on ionode + 99 of 216 on ionode + 100 of 216 on ionode + 101 of 216 on ionode + 102 of 216 on ionode + 103 of 216 on ionode + 104 of 216 on ionode + 105 of 216 on ionode + 106 of 216 on ionode + 107 of 216 on ionode + 108 of 216 on ionode + 109 of 216 on ionode + 110 of 216 on ionode + 111 of 216 on ionode + 112 of 216 on ionode + 113 of 216 on ionode + 114 of 216 on ionode + 115 of 216 on ionode + 116 of 216 on ionode + 117 of 216 on ionode + 118 of 216 on ionode + 119 of 216 on ionode + 120 of 216 on ionode + 121 of 216 on ionode + 122 of 216 on ionode + 123 of 216 on ionode + 124 of 216 on ionode + 125 of 216 on ionode + 126 of 216 on ionode + 127 of 216 on ionode + 128 of 216 on ionode + 129 of 216 on ionode + 130 of 216 on ionode + 131 of 216 on ionode + 132 of 216 on ionode + 133 of 216 on ionode + 134 of 216 on ionode + 135 of 216 on ionode + 136 of 216 on ionode + 137 of 216 on ionode + 138 of 216 on ionode + 139 of 216 on ionode + 140 of 216 on ionode + 141 of 216 on ionode + 142 of 216 on ionode + 143 of 216 on ionode + 144 of 216 on ionode + 145 of 216 on ionode + 146 of 216 on ionode + 147 of 216 on ionode + 148 of 216 on ionode + 149 of 216 on ionode + 150 of 216 on ionode + 151 of 216 on ionode + 152 of 216 on ionode + 153 of 216 on ionode + 154 of 216 on ionode + 155 of 216 on ionode + 156 of 216 on ionode + 157 of 216 on ionode + 158 of 216 on ionode + 159 of 216 on ionode + 160 of 216 on ionode + 161 of 216 on ionode + 162 of 216 on ionode + 163 of 216 on ionode + 164 of 216 on ionode + 165 of 216 on ionode + 166 of 216 on ionode + 167 of 216 on ionode + 168 of 216 on ionode + 169 of 216 on ionode + 170 of 216 on ionode + 171 of 216 on ionode + 172 of 216 on ionode + 173 of 216 on ionode + 174 of 216 on ionode + 175 of 216 on ionode + 176 of 216 on ionode + 177 of 216 on ionode + 178 of 216 on ionode + 179 of 216 on ionode + 180 of 216 on ionode + 181 of 216 on ionode + 182 of 216 on ionode + 183 of 216 on ionode + 184 of 216 on ionode + 185 of 216 on ionode + 186 of 216 on ionode + 187 of 216 on ionode + 188 of 216 on ionode + 189 of 216 on ionode + 190 of 216 on ionode + 191 of 216 on ionode + 192 of 216 on ionode + 193 of 216 on ionode + 194 of 216 on ionode + 195 of 216 on ionode + 196 of 216 on ionode + 197 of 216 on ionode + 198 of 216 on ionode + 199 of 216 on ionode + 200 of 216 on ionode + 201 of 216 on ionode + 202 of 216 on ionode + 203 of 216 on ionode + 204 of 216 on ionode + 205 of 216 on ionode + 206 of 216 on ionode + 207 of 216 on ionode + 208 of 216 on ionode + 209 of 216 on ionode + 210 of 216 on ionode + 211 of 216 on ionode + 212 of 216 on ionode + 213 of 216 on ionode + 214 of 216 on ionode + 215 of 216 on ionode + 216 of 216 on ionode + + AMN calculated + + MMN + k points = 216 in 1 pools + 1 of 216 on ionode + 2 of 216 on ionode + 3 of 216 on ionode + 4 of 216 on ionode + 5 of 216 on ionode + 6 of 216 on ionode + 7 of 216 on ionode + 8 of 216 on ionode + 9 of 216 on ionode + 10 of 216 on ionode + 11 of 216 on ionode + 12 of 216 on ionode + 13 of 216 on ionode + 14 of 216 on ionode + 15 of 216 on ionode + 16 of 216 on ionode + 17 of 216 on ionode + 18 of 216 on ionode + 19 of 216 on ionode + 20 of 216 on ionode + 21 of 216 on ionode + 22 of 216 on ionode + 23 of 216 on ionode + 24 of 216 on ionode + 25 of 216 on ionode + 26 of 216 on ionode + 27 of 216 on ionode + 28 of 216 on ionode + 29 of 216 on ionode + 30 of 216 on ionode + 31 of 216 on ionode + 32 of 216 on ionode + 33 of 216 on ionode + 34 of 216 on ionode + 35 of 216 on ionode + 36 of 216 on ionode + 37 of 216 on ionode + 38 of 216 on ionode + 39 of 216 on ionode + 40 of 216 on ionode + 41 of 216 on ionode + 42 of 216 on ionode + 43 of 216 on ionode + 44 of 216 on ionode + 45 of 216 on ionode + 46 of 216 on ionode + 47 of 216 on ionode + 48 of 216 on ionode + 49 of 216 on ionode + 50 of 216 on ionode + 51 of 216 on ionode + 52 of 216 on ionode + 53 of 216 on ionode + 54 of 216 on ionode + 55 of 216 on ionode + 56 of 216 on ionode + 57 of 216 on ionode + 58 of 216 on ionode + 59 of 216 on ionode + 60 of 216 on ionode + 61 of 216 on ionode + 62 of 216 on ionode + 63 of 216 on ionode + 64 of 216 on ionode + 65 of 216 on ionode + 66 of 216 on ionode + 67 of 216 on ionode + 68 of 216 on ionode + 69 of 216 on ionode + 70 of 216 on ionode + 71 of 216 on ionode + 72 of 216 on ionode + 73 of 216 on ionode + 74 of 216 on ionode + 75 of 216 on ionode + 76 of 216 on ionode + 77 of 216 on ionode + 78 of 216 on ionode + 79 of 216 on ionode + 80 of 216 on ionode + 81 of 216 on ionode + 82 of 216 on ionode + 83 of 216 on ionode + 84 of 216 on ionode + 85 of 216 on ionode + 86 of 216 on ionode + 87 of 216 on ionode + 88 of 216 on ionode + 89 of 216 on ionode + 90 of 216 on ionode + 91 of 216 on ionode + 92 of 216 on ionode + 93 of 216 on ionode + 94 of 216 on ionode + 95 of 216 on ionode + 96 of 216 on ionode + 97 of 216 on ionode + 98 of 216 on ionode + 99 of 216 on ionode + 100 of 216 on ionode + 101 of 216 on ionode + 102 of 216 on ionode + 103 of 216 on ionode + 104 of 216 on ionode + 105 of 216 on ionode + 106 of 216 on ionode + 107 of 216 on ionode + 108 of 216 on ionode + 109 of 216 on ionode + 110 of 216 on ionode + 111 of 216 on ionode + 112 of 216 on ionode + 113 of 216 on ionode + 114 of 216 on ionode + 115 of 216 on ionode + 116 of 216 on ionode + 117 of 216 on ionode + 118 of 216 on ionode + 119 of 216 on ionode + 120 of 216 on ionode + 121 of 216 on ionode + 122 of 216 on ionode + 123 of 216 on ionode + 124 of 216 on ionode + 125 of 216 on ionode + 126 of 216 on ionode + 127 of 216 on ionode + 128 of 216 on ionode + 129 of 216 on ionode + 130 of 216 on ionode + 131 of 216 on ionode + 132 of 216 on ionode + 133 of 216 on ionode + 134 of 216 on ionode + 135 of 216 on ionode + 136 of 216 on ionode + 137 of 216 on ionode + 138 of 216 on ionode + 139 of 216 on ionode + 140 of 216 on ionode + 141 of 216 on ionode + 142 of 216 on ionode + 143 of 216 on ionode + 144 of 216 on ionode + 145 of 216 on ionode + 146 of 216 on ionode + 147 of 216 on ionode + 148 of 216 on ionode + 149 of 216 on ionode + 150 of 216 on ionode + 151 of 216 on ionode + 152 of 216 on ionode + 153 of 216 on ionode + 154 of 216 on ionode + 155 of 216 on ionode + 156 of 216 on ionode + 157 of 216 on ionode + 158 of 216 on ionode + 159 of 216 on ionode + 160 of 216 on ionode + 161 of 216 on ionode + 162 of 216 on ionode + 163 of 216 on ionode + 164 of 216 on ionode + 165 of 216 on ionode + 166 of 216 on ionode + 167 of 216 on ionode + 168 of 216 on ionode + 169 of 216 on ionode + 170 of 216 on ionode + 171 of 216 on ionode + 172 of 216 on ionode + 173 of 216 on ionode + 174 of 216 on ionode + 175 of 216 on ionode + 176 of 216 on ionode + 177 of 216 on ionode + 178 of 216 on ionode + 179 of 216 on ionode + 180 of 216 on ionode + 181 of 216 on ionode + 182 of 216 on ionode + 183 of 216 on ionode + 184 of 216 on ionode + 185 of 216 on ionode + 186 of 216 on ionode + 187 of 216 on ionode + 188 of 216 on ionode + 189 of 216 on ionode + 190 of 216 on ionode + 191 of 216 on ionode + 192 of 216 on ionode + 193 of 216 on ionode + 194 of 216 on ionode + 195 of 216 on ionode + 196 of 216 on ionode + 197 of 216 on ionode + 198 of 216 on ionode + 199 of 216 on ionode + 200 of 216 on ionode + 201 of 216 on ionode + 202 of 216 on ionode + 203 of 216 on ionode + 204 of 216 on ionode + 205 of 216 on ionode + 206 of 216 on ionode + 207 of 216 on ionode + 208 of 216 on ionode + 209 of 216 on ionode + 210 of 216 on ionode + 211 of 216 on ionode + 212 of 216 on ionode + 213 of 216 on ionode + 214 of 216 on ionode + 215 of 216 on ionode + 216 of 216 on ionode + MMN calculated + + Running Wannier90 + + Wannier Function centers (cartesian, alat) and spreads (ang): + + ( 0.04064 0.04064 0.04064) : 2.52565 + ( 0.04064 -0.04064 -0.04064) : 2.52565 + ( -0.04064 0.04064 -0.04064) : 2.52565 + ( -0.04064 -0.04064 0.04064) : 2.52565 + ( 0.33426 0.33426 0.33426) : 2.12920 + ( 0.33426 0.16574 0.16574) : 2.12920 + ( 0.16574 0.33426 0.16574) : 2.12920 + ( 0.16574 0.16574 0.33426) : 2.12920 + + ------------------------------------------------------------------- + WANNIER : 9.62s CPU 9.65s WALL ( 1 calls) + ------------------------------------------------------------------- + + Dipole matrix elements calculated + + + Calculating kmap and kgmap + Progress kmap: ######################################## + Progress kgmap: ######################################## + kmaps : 0.05s CPU 0.05s WALL ( 1 calls) + + Reading interatomic force constants + + Read Z* and epsilon + IFC last -0.0026126 + Norm of the difference between old and new effective charges: 0.0000000 + Norm of the difference between old and new force-constants: 0.0000020 + Imposed crystal ASR + + Finished reading ifcs + + Symmetries of bravais lattice: 48 + Symmetries of crystal: 48 + + + =================================================================== + 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 + Imposing acoustic sum rule on the dynamical matrix + Read dielectric tensor and effective charges + 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 ) + + Writing epmatq on .epb files + + + The .epb files have been correctly written + + + Band disentanglement is used: nbndsub = 8 + Use zone-centred Wigner-Seitz cells + Number of WS vectors for electrons 279 + 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. + + Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file + + + Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file + + + Reading interatomic force constants + + Read Z* and epsilon + IFC last -0.0026126 + Norm of the difference between old and new effective charges: 0.0000000 + Norm of the difference between old and new force-constants: 0.0000020 + Imposed crystal ASR + + Finished reading ifcs + + + Finished reading Wann rep data from file + + =================================================================== + Memory usage: VmHWM = 57Mb + VmPeak = 325Mb + =================================================================== + + Using q-mesh file: ./LGX.txt + Size of q point mesh for interpolation: 100 + Using k-mesh file: ./LGX.txt + Size of k point mesh for interpolation: 200 + Max number of k points per pool: 200 + + Fermi energy coarse grid = 0.000000 eV + + =================================================================== + + Fermi energy corresponds to the coarse k-mesh + + =================================================================== + + ibndmin = 1 ebndmin = -0.137 + ibndmax = 2 ebndmax = 0.147 + + + Number of ep-matrix elements per pool : 2400 ~= 18.75 Kb (@ 8 bytes/ DP) + We only need to compute 100 q-points + + Progression iq (fine) = 100/ 100 + =================================================================== + Memory usage: VmHWM = 57Mb + VmPeak = 325Mb + =================================================================== + + + Unfolding on the coarse grid + elphon_wrap : 15.49s CPU 15.93s WALL ( 1 calls) + + INITIALIZATION: + + set_drhoc : 0.17s CPU 0.17s WALL ( 9 calls) + init_vloc : 0.01s CPU 0.01s WALL ( 10 calls) + init_us_1 : 0.08s CPU 0.08s WALL ( 10 calls) + + + Electron-Phonon interpolation + ephwann : 2.59s CPU 3.05s WALL ( 1 calls) + ep-interp : 1.50s CPU 1.90s WALL ( 100 calls) + + Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls) + Ham: step 2 : 0.03s CPU 0.03s WALL ( 1 calls) + ep: step 1 : 0.01s CPU 0.01s WALL ( 48 calls) + ep: step 2 : 0.46s CPU 0.46s WALL ( 48 calls) + DynW2B : 0.00s CPU 0.00s WALL ( 100 calls) + HamW2B : 0.45s CPU 0.47s WALL ( 21866 calls) + ephW2Bp : 0.22s CPU 0.55s WALL ( 100 calls) + + + Total program execution + EPW : 28.01s CPU 28.96s WALL + + + Please consider citing: + S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016) + + In addition, if you used anisotropic Eliashberg superconductivity please cite: + E. R. Margine and F. Giustino, Phys. Rev. B 87, 024505 (2013) + if you used transport properties (scattering rates, mobility) please cite: + S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018) diff --git a/test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=epw2.in.args=3 b/test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=epw2.in.args=3 new file mode 100644 index 000000000..dfd8108e1 --- /dev/null +++ b/test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=epw2.in.args=3 @@ -0,0 +1,305 @@ + + ``: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.5.0.0 starts on 16Oct2018 at 16: 5:21 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + + ------------------------------------------------------------------------ + 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 + convergence threshold = 0.0E+00 + beta = 0.0000 + number of iterations used = 0 + Exchange-correlation = not set (-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 0.00s WALL + + EPW : 0.00s CPU 0.00s WALL + + No wavefunction gauge setting applied + + ------------------------------------------------------------------- + Using si.ukk from disk + ------------------------------------------------------------------- + + + Using kmap and kgmap from disk + + Do not need to read .epb files; read .fmt files + + + Band disentanglement is used: nbndsub = 8 + Use zone-centred Wigner-Seitz cells + Number of WS vectors for electrons 279 + 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 + + Read Z* and epsilon + IFC last -0.0026126 + Norm of the difference between old and new effective charges: 0.0000000 + Norm of the difference between old and new force-constants: 0.0000020 + Imposed crystal ASR + + Finished reading ifcs + + + Finished reading Wann rep data from file + + =================================================================== + Memory usage: VmHWM = 12Mb + VmPeak = 273Mb + =================================================================== + + Using uniform q-mesh: 7 7 7 + Size of q point mesh for interpolation: 343 + Using uniform MP k-mesh: 7 7 7 + Size of k point mesh for interpolation: 40 + Max number of k points per pool: 40 + + Fermi energy coarse grid = 0.000000 eV + + Fermi energy is calculated from the fine k-mesh: Ef = 6.339674 eV + + Warning: check if difference with Fermi level fine grid makes sense + + =================================================================== + + ibndmin = 2 ebndmin = 0.190 + ibndmax = 8 ebndmax = 0.760 + + + Number of ep-matrix elements per pool : 5880 ~= 45.94 Kb (@ 8 bytes/ DP) + + A selecq.fmt file was found but re-created because selecqread == .false. + We only need to compute 343 q-points + + Applying a scissor shift of 0.70000 eV to the conduction states + + Temperature 400.000 K + Valence band maximum = 6.255486 eV + Conduction band minimum = 7.660802 eV + Mobility VB Fermi level 6.861901 eV + Valence band maximum = 6.255486 eV + Conduction band minimum = 7.660802 eV + Mobility CB Fermi level 7.030498 eV + + Temperature 500.000 K + Valence band maximum = 6.255486 eV + Conduction band minimum = 7.660802 eV + Mobility VB Fermi level 7.013560 eV + Valence band maximum = 6.255486 eV + Conduction band minimum = 7.660802 eV + Mobility CB Fermi level 6.872905 eV + + =================================================================== + Scattering rate for IBTE + =================================================================== + + restart and restart_freq inputs deactivated (restart point at every q-points). + No intermediate mobility will be shown. + + Fermi Surface thickness = 4.000000 eV + This is computed with respect to the fine Fermi level 6.339674 eV + Only states between 2.339674 eV and 10.339674 eV will be included + + Progression iq (fine) = 100/ 343 + Progression iq (fine) = 200/ 343 + Progression iq (fine) = 300/ 343 + 400.000 6.8619 0.100000E+14 + 500.000 7.0136 0.100000E+14 + + epmatkqread automatically changed to .true. as all scattering have been computed. + + Number of elements per core 1846 + Average over degenerate eigenstates is performed + + =================================================================== + Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs] + =================================================================== + + 400.000 7.0305 0.100001E+14 0.340694E+02 x-axis + 0.584587E+02 y-axis + 0.584588E+02 z-axis + 0.503290E+02 avg + 500.000 6.8729 0.100000E+14 0.231476E+02 x-axis + 0.397038E+02 y-axis + 0.397039E+02 z-axis + 0.341851E+02 avg + + =================================================================== + Start solving iterative Boltzmann Transport Equation + =================================================================== + + + Iteration number: 1 + + + =================================================================== + Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs] + =================================================================== + + 400.000 7.0305 0.100001E+14 0.306606E+02 x-axis + 0.484285E+02 y-axis + 0.484296E+02 z-axis + 0.425062E+02 avg + 500.000 6.8729 0.100000E+14 0.209085E+02 x-axis + 0.329592E+02 y-axis + 0.329615E+02 z-axis + 0.289430E+02 avg + + 0.425062E+02 Err + + Iteration number: 2 + + + =================================================================== + Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs] + =================================================================== + + 400.000 7.0305 0.100001E+14 0.310017E+02 x-axis + 0.501495E+02 y-axis + 0.501503E+02 z-axis + 0.437672E+02 avg + 500.000 6.8729 0.100000E+14 0.211251E+02 x-axis + 0.341053E+02 y-axis + 0.341071E+02 z-axis + 0.297792E+02 avg + + 0.126093E+01 Err + + Iteration number: 3 + + + =================================================================== + Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs] + =================================================================== + + 400.000 7.0305 0.100001E+14 0.309675E+02 x-axis + 0.498542E+02 y-axis + 0.498551E+02 z-axis + 0.435590E+02 avg + 500.000 6.8729 0.100000E+14 0.211041E+02 x-axis + 0.339105E+02 y-axis + 0.339125E+02 z-axis + 0.296424E+02 avg + + 0.208215E+00 Err + + Iteration number: 4 + + =================================================================== + The iteration reached the maximum but did not converge. + =================================================================== + + + Unfolding on the coarse grid + elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls) + + INITIALIZATION: + + + + Electron-Phonon interpolation + ephwann : 2.58s CPU 3.78s WALL ( 1 calls) + ep-interp : 2.37s CPU 3.57s WALL ( 343 calls) + + DynW2B : 0.01s CPU 0.01s WALL ( 343 calls) + HamW2B : 0.27s CPU 0.33s WALL ( 14446 calls) + ephW2Bp : 0.92s CPU 1.89s WALL ( 343 calls) + + + Total program execution + EPW : 2.58s CPU 3.78s WALL + + + Please consider citing: + S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016) + + In addition, if you used anisotropic Eliashberg superconductivity please cite: + E. R. Margine and F. Giustino, Phys. Rev. B 87, 024505 (2013) + if you used transport properties (scattering rates, mobility) please cite: + S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018) diff --git a/test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=epw3.in.args=3 b/test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=epw3.in.args=3 new file mode 100644 index 000000000..2aa72c956 --- /dev/null +++ b/test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=epw3.in.args=3 @@ -0,0 +1,279 @@ + + ``: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.5.0.0 starts on 16Oct2018 at 16: 5:25 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + + ------------------------------------------------------------------------ + 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 + convergence threshold = 0.0E+00 + beta = 0.0000 + number of iterations used = 0 + Exchange-correlation = not set (-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 0.00s WALL + + EPW : 0.00s CPU 0.00s WALL + + No wavefunction gauge setting applied + + ------------------------------------------------------------------- + Using si.ukk from disk + ------------------------------------------------------------------- + + + Using kmap and kgmap from disk + + Do not need to read .epb files; read .fmt files + + + Band disentanglement is used: nbndsub = 8 + Use zone-centred Wigner-Seitz cells + Number of WS vectors for electrons 279 + 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 + + Read Z* and epsilon + IFC last -0.0026126 + Norm of the difference between old and new effective charges: 0.0000000 + Norm of the difference between old and new force-constants: 0.0000020 + Imposed crystal ASR + + Finished reading ifcs + + + Finished reading Wann rep data from file + + =================================================================== + Memory usage: VmHWM = 12Mb + VmPeak = 273Mb + =================================================================== + + Using uniform q-mesh: 7 7 7 + Size of q point mesh for interpolation: 343 + Using uniform MP k-mesh: 7 7 7 + Size of k point mesh for interpolation: 40 + Max number of k points per pool: 40 + + Fermi energy coarse grid = 0.000000 eV + + Fermi energy is calculated from the fine k-mesh: Ef = 6.339674 eV + + Warning: check if difference with Fermi level fine grid makes sense + + =================================================================== + + ibndmin = 2 ebndmin = 0.190 + ibndmax = 8 ebndmax = 0.760 + + + Number of ep-matrix elements per pool : 5880 ~= 45.94 Kb (@ 8 bytes/ DP) + Number of elements per core 1528 + Average over degenerate eigenstates is performed + + =================================================================== + Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] + =================================================================== + + 400.000 6.8619 0.100000E+14 0.478637E-02 x-axis + 0.478658E-02 y-axis + 0.115242E-01 z-axis + 0.703239E-02 avg + 500.000 7.0136 0.100000E+14 0.274743E-01 x-axis + 0.274758E-01 y-axis + 0.637071E-01 z-axis + 0.395524E-01 avg + + =================================================================== + Start solving iterative Boltzmann Transport Equation + =================================================================== + + + Iteration number: 1 + + + =================================================================== + Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] + =================================================================== + + 400.000 6.8619 0.100000E+14 0.590051E-02 x-axis + 0.590248E-02 y-axis + 0.116036E-01 z-axis + 0.780221E-02 avg + 500.000 7.0136 0.100000E+14 0.339718E-01 x-axis + 0.339864E-01 y-axis + 0.644797E-01 z-axis + 0.441460E-01 avg + + 0.441460E-01 Err + + Iteration number: 2 + + + =================================================================== + Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] + =================================================================== + + 400.000 6.8619 0.100000E+14 0.644417E-02 x-axis + 0.644751E-02 y-axis + 0.118128E-01 z-axis + 0.823483E-02 avg + 500.000 7.0136 0.100000E+14 0.371091E-01 x-axis + 0.371345E-01 y-axis + 0.657224E-01 z-axis + 0.466553E-01 avg + + 0.250937E-02 Err + + Iteration number: 3 + + + =================================================================== + Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] + =================================================================== + + 400.000 6.8619 0.100000E+14 0.660118E-02 x-axis + 0.660483E-02 y-axis + 0.118134E-01 z-axis + 0.833980E-02 avg + 500.000 7.0136 0.100000E+14 0.380423E-01 x-axis + 0.380701E-01 y-axis + 0.657563E-01 z-axis + 0.472896E-01 avg + + 0.634249E-03 Err + + Iteration number: 4 + + + =================================================================== + Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs] + =================================================================== + + 400.000 6.8619 0.100000E+14 0.666450E-02 x-axis + 0.666825E-02 y-axis + 0.118240E-01 z-axis + 0.838558E-02 avg + 500.000 7.0136 0.100000E+14 0.384180E-01 x-axis + 0.384467E-01 y-axis + 0.658280E-01 z-axis + 0.475642E-01 avg + + 0.274620E-03 Err + + Iteration number: 5 + + =================================================================== + The iteration reached the maximum but did not converge. + =================================================================== + + + Unfolding on the coarse grid + elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls) + + INITIALIZATION: + + + + Electron-Phonon interpolation + ephwann : 0.19s CPU 0.19s WALL ( 1 calls) + + HamW2B : 0.00s CPU 0.00s WALL ( 40 calls) + + + Total program execution + EPW : 0.19s CPU 0.19s WALL + + + Please consider citing: + S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016) + + In addition, if you used anisotropic Eliashberg superconductivity please cite: + E. R. Margine and F. Giustino, Phys. Rev. B 87, 024505 (2013) + if you used transport properties (scattering rates, mobility) please cite: + S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018) diff --git a/test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=nscf.in.args=1 b/test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=nscf.in.args=1 new file mode 100644 index 000000000..7d2c2d2af --- /dev/null +++ b/test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=nscf.in.args=1 @@ -0,0 +1,163 @@ + + Program PWSCF v.6.3 starts on 29Aug2018 at 11:16:59 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + + Atomic positions and unit cell read from directory: + ./si.save/ + + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 151 151 61 1139 1139 331 + + + + bravais-lattice index = 2 + lattice parameter (alat) = 10.2620 a.u. + unit-cell volume = 270.1693 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 10 + kinetic-energy cutoff = 10.0000 Ry + charge density cutoff = 40.0000 Ry + Exchange-correlation = PBE ( 1 4 3 4 0 0) + + celldm(1)= 10.262000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for Si read from file: + ./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, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + + atomic species valence mass pseudopotential + Si 4.00 28.08550 Si( 1.00) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 216 + + Number of k-points >= 100: set verbosity='high' to print them. + + Dense grid: 1139 G-vectors FFT dimensions: ( 16, 16, 16) + + Estimated max dynamical RAM per process > 1.41 MB + + The potential is recalculated from file : + ./si.save/charge-density + + Starting wfcs are 8 randomized atomic wfcs + 2 random wfcs + + Band Structure Calculation + CG style diagonalization + + ethr = 1.25E-15, avg # of iterations = 35.1 + + total cpu time spent up to now is 6.7 secs + + End of band structure calculation + + Number of k-points >= 100: set verbosity='high' to print the bands. + + highest occupied, lowest unoccupied level (ev): 6.2555 7.1119 + + Writing output data file si.save/ + + init_run : 0.03s CPU 0.03s WALL ( 1 calls) + electrons : 11.22s CPU 6.51s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.02s CPU 0.03s WALL ( 1 calls) + + Called by electrons: + c_bands : 11.22s CPU 6.51s WALL ( 1 calls) + v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) + + Called by c_bands: + init_us_2 : 0.02s CPU 0.01s WALL ( 216 calls) + ccgdiagg : 10.41s CPU 6.04s WALL ( 632 calls) + wfcrot : 0.76s CPU 0.44s WALL ( 632 calls) + + Called by sum_band: + + Called by *cgdiagg: + h_psi : 8.97s CPU 5.14s WALL ( 70431 calls) + cdiaghg : 0.16s CPU 0.10s WALL ( 632 calls) + + Called by h_psi: + h_psi:pot : 8.82s CPU 5.05s WALL ( 70431 calls) + h_psi:calbec : 0.93s CPU 0.65s WALL ( 70431 calls) + vloc_psi : 6.13s CPU 3.43s WALL ( 70431 calls) + add_vuspsi : 1.47s CPU 0.83s WALL ( 70431 calls) + hs_1psi : 8.82s CPU 5.06s WALL ( 69799 calls) + s_1psi : 0.83s CPU 0.55s WALL ( 69799 calls) + + General routines + calbec : 1.32s CPU 0.96s WALL ( 140230 calls) + fft : 0.00s CPU 0.00s WALL ( 11 calls) + fftw : 5.16s CPU 2.89s WALL ( 152238 calls) + davcio : 0.01s CPU 0.01s WALL ( 432 calls) + + Parallel routines + + PWSCF : 11.49s CPU 6.73s WALL + + + This run was terminated on: 11:17: 6 29Aug2018 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=ph.in.args=2 b/test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=ph.in.args=2 new file mode 100644 index 000000000..fb487c3a1 --- /dev/null +++ b/test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=ph.in.args=2 @@ -0,0 +1,1560 @@ + + Program PHONON v.6.3 starts on 29Aug2018 at 11:16:46 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + + Reading data from directory: + ./si.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation = PBE ( 1 4 3 4 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 151 151 55 1139 1139 283 + + + + Dynamical matrices for ( 2, 2, 2) uniform grid of q-points + ( 3 q-points): + N xq(1) xq(2) xq(3) + 1 0.000000000 0.000000000 0.000000000 + 2 0.500000000 -0.500000000 0.500000000 + 3 0.000000000 -1.000000000 0.000000000 + + Calculation of q = 0.0000000 0.0000000 0.0000000 + + -- + + bravais-lattice index = 2 + lattice parameter (alat) = 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 = 10.0000 Ry + charge density cut-off = 40.0000 Ry + convergence threshold = 1.0E-14 + beta = 0.7000 + number of iterations used = 4 + Exchange-correlation = PBE ( 1 4 3 4 0 0) + + + 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 alat) + 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/alat) + 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 (alat 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 ) + + Computing dynamical matrix for + q = ( 0.0000000 0.0000000 0.0000000 ) + + 49 Sym.Ops. (with q -> -q+G ) + + + G cutoff = 106.7000 ( 1139 G-vectors) FFT grid: ( 16, 16, 16) + number of k points= 16 + + PseudoPot. # 1 for Si read from file: + ./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, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + + Mode symmetry, O_h (m-3m) point group: + + + Electric field: + Dielectric constant + Born effective charges in two ways + + + Atomic displacements: + There are 2 irreducible representations + + Representation 1 3 modes -T_2g G_25' G_5+ To be done + + Representation 2 3 modes -T_1u G_15 G_4- To be done + + + + Alpha used in Ewald sum = 0.4000 + PHONON : 0.41s CPU 0.27s WALL + + + Electric Fields Calculation + + iter # 1 total cpu time : 0.9 secs av.it.: 5.8 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.471E-06 + + iter # 2 total cpu time : 1.1 secs av.it.: 8.8 + thresh= 1.213E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.826E-08 + + iter # 3 total cpu time : 1.2 secs av.it.: 8.6 + thresh= 2.971E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.064E-09 + + iter # 4 total cpu time : 1.3 secs av.it.: 8.6 + thresh= 7.116E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.919E-11 + + iter # 5 total cpu time : 1.5 secs av.it.: 8.9 + thresh= 5.403E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.888E-14 + + iter # 6 total cpu time : 1.6 secs av.it.: 8.0 + thresh= 1.972E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.589E-15 + + End of electric fields calculation + + Dielectric constant in cartesian axis + + ( 13.983486370 -0.000000000 -0.000000000 ) + ( -0.000000000 13.983486370 -0.000000000 ) + ( 0.000000000 0.000000000 13.983486370 ) + + Effective charges (d Force / dE) in cartesian axis + + atom 1 Si + Ex ( -0.23421 -0.00000 0.00000 ) + Ey ( -0.00000 -0.23421 0.00000 ) + Ez ( 0.00000 -0.00000 -0.23421 ) + atom 2 Si + Ex ( -0.23421 -0.00000 0.00000 ) + Ey ( -0.00000 -0.23421 0.00000 ) + Ez ( 0.00000 0.00000 -0.23421 ) + + + Representation # 1 modes # 1 2 3 + + Self-consistent Calculation + + iter # 1 total cpu time : 2.0 secs av.it.: 5.3 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.364E-07 + + iter # 2 total cpu time : 2.1 secs av.it.: 8.9 + thresh= 4.863E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.230E-09 + + iter # 3 total cpu time : 2.3 secs av.it.: 8.7 + thresh= 7.232E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.538E-10 + + iter # 4 total cpu time : 2.4 secs av.it.: 8.5 + thresh= 1.593E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.121E-13 + + iter # 5 total cpu time : 2.6 secs av.it.: 9.0 + thresh= 8.439E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.103E-14 + + iter # 6 total cpu time : 2.8 secs av.it.: 8.5 + thresh= 1.050E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.908E-17 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 2 modes # 4 5 6 + + Self-consistent Calculation + + iter # 1 total cpu time : 2.9 secs av.it.: 5.4 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.627E-07 + + iter # 2 total cpu time : 3.1 secs av.it.: 9.1 + thresh= 4.034E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.568E-09 + + iter # 3 total cpu time : 3.2 secs av.it.: 9.1 + thresh= 8.104E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.410E-10 + + iter # 4 total cpu time : 3.4 secs av.it.: 9.1 + thresh= 1.847E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.127E-13 + + iter # 5 total cpu time : 3.6 secs av.it.: 9.1 + thresh= 8.442E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.221E-15 + + End of self-consistent calculation + + Convergence has been achieved + + Number of q in the star = 1 + List of q in the star: + 1 0.000000000 0.000000000 0.000000000 + + Dielectric constant in cartesian axis + + ( 13.983486370 -0.000000000 -0.000000000 ) + ( -0.000000000 13.983486370 -0.000000000 ) + ( 0.000000000 0.000000000 13.983486370 ) + + Effective charges (d Force / dE) in cartesian axis + + atom 1 Si + Ex ( -0.23421 -0.00000 0.00000 ) + Ey ( -0.00000 -0.23421 0.00000 ) + Ez ( 0.00000 -0.00000 -0.23421 ) + atom 2 Si + Ex ( -0.23421 -0.00000 0.00000 ) + Ey ( -0.00000 -0.23421 0.00000 ) + Ez ( 0.00000 0.00000 -0.23421 ) + + Effective charges (d P / du) in cartesian axis + + atom 1 Si + Px ( -0.23438 0.00000 0.00000 ) + Py ( 0.00000 -0.23438 -0.00000 ) + Pz ( 0.00000 -0.00000 -0.23438 ) + atom 2 Si + Px ( -0.23438 0.00000 0.00000 ) + Py ( 0.00000 -0.23438 -0.00000 ) + Pz ( 0.00000 -0.00000 -0.23438 ) + + Diagonalizing the dynamical matrix + + q = ( 0.000000000 0.000000000 0.000000000 ) + + ************************************************************************** + freq ( 1) = 0.044981 [THz] = 1.500399 [cm-1] + freq ( 2) = 0.044981 [THz] = 1.500399 [cm-1] + freq ( 3) = 0.044981 [THz] = 1.500399 [cm-1] + freq ( 4) = 15.468744 [THz] = 515.981749 [cm-1] + freq ( 5) = 15.468744 [THz] = 515.981749 [cm-1] + freq ( 6) = 15.468744 [THz] = 515.981749 [cm-1] + ************************************************************************** + + Mode symmetry, O_h (m-3m) point group: + + freq ( 1 - 3) = 1.5 [cm-1] --> T_1u G_15 G_4- I + freq ( 4 - 6) = 516.0 [cm-1] --> T_2g G_25' G_5+ R + + Calculation of q = 0.5000000 -0.5000000 0.5000000 + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 151 151 73 1139 1139 411 + + + Title: + -- + + + bravais-lattice index = 2 + lattice parameter (alat) = 10.2620 a.u. + unit-cell volume = 270.1693 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 10.0000 Ry + charge density cutoff = 40.0000 Ry + Exchange-correlation = PBE ( 1 4 3 4 0 0) + + celldm(1)= 10.262000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for Si read from file: + ./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, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + + atomic species valence mass pseudopotential + Si 4.00 28.08550 Si( 1.00) + + 48 Sym. Ops., with inversion, found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 64 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 + k( 3) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0185185 + k( 4) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0000000 + k( 5) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0185185 + k( 6) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0000000 + k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0092593 + k( 8) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 + k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 + k( 10) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0000000 + k( 11) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0555556 + k( 12) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0000000 + k( 13) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.0555556 + k( 14) = ( 1.1666667 -0.8333333 1.1666667), wk = 0.0000000 + k( 15) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0555556 + k( 16) = ( 1.0000000 -0.6666667 1.0000000), wk = 0.0000000 + k( 17) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556 + k( 18) = ( 0.8333333 -0.5000000 0.8333333), wk = 0.0000000 + k( 19) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556 + k( 20) = ( 0.5000000 0.1666667 0.5000000), wk = 0.0000000 + k( 21) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.0555556 + k( 22) = ( 1.3333333 -0.6666667 1.3333333), wk = 0.0000000 + k( 23) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0555556 + k( 24) = ( 1.1666667 -0.5000000 1.1666667), wk = 0.0000000 + k( 25) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0277778 + k( 26) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000 + k( 27) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.1111111 + k( 28) = ( 1.1666667 -0.8333333 1.5000000), wk = 0.0000000 + k( 29) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.0555556 + k( 30) = ( 1.0000000 -0.6666667 1.3333333), wk = 0.0000000 + k( 31) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.1111111 + k( 32) = ( 0.1666667 -1.5000000 0.5000000), wk = 0.0000000 + k( 33) = ( -0.1666667 -0.1666667 0.1666667), wk = 0.0555556 + k( 34) = ( 0.3333333 -0.6666667 0.6666667), wk = 0.0000000 + k( 35) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0555556 + k( 36) = ( 0.1666667 -0.8333333 0.8333333), wk = 0.0000000 + k( 37) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0277778 + k( 38) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 + k( 39) = ( -0.1666667 -0.5000000 0.1666667), wk = 0.1111111 + k( 40) = ( 0.3333333 -1.0000000 0.6666667), wk = 0.0000000 + k( 41) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0555556 + k( 42) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0000000 + k( 43) = ( 0.6666667 0.3333333 -0.6666667), wk = 0.1111111 + k( 44) = ( 1.1666667 -0.1666667 -0.1666667), wk = 0.0000000 + k( 45) = ( -0.6666667 -0.3333333 -0.6666667), wk = 0.0555556 + k( 46) = ( -0.1666667 -0.8333333 -0.1666667), wk = 0.0000000 + k( 47) = ( 0.5000000 0.1666667 -0.5000000), wk = 0.1111111 + k( 48) = ( 1.0000000 -0.3333333 0.0000000), wk = 0.0000000 + k( 49) = ( -0.5000000 -0.1666667 -0.5000000), wk = 0.0555556 + k( 50) = ( 0.0000000 -0.6666667 0.0000000), wk = 0.0000000 + k( 51) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0555556 + k( 52) = ( 0.8333333 -0.5000000 0.1666667), wk = 0.0000000 + k( 53) = ( 0.8333333 0.1666667 -0.8333333), wk = 0.1111111 + k( 54) = ( 1.3333333 -0.3333333 -0.3333333), wk = 0.0000000 + k( 55) = ( -0.8333333 -0.1666667 -0.8333333), wk = 0.0555556 + k( 56) = ( -0.3333333 -0.6666667 -0.3333333), wk = 0.0000000 + k( 57) = ( 0.6666667 0.0000000 -0.6666667), wk = 0.0555556 + k( 58) = ( 1.1666667 -0.5000000 -0.1666667), wk = 0.0000000 + k( 59) = ( -0.6666667 -0.3333333 -1.0000000), wk = 0.1111111 + k( 60) = ( -0.1666667 -0.8333333 -0.5000000), wk = 0.0000000 + k( 61) = ( 0.8333333 0.1666667 -0.5000000), wk = 0.1111111 + k( 62) = ( 1.3333333 -0.3333333 0.0000000), wk = 0.0000000 + k( 63) = ( 0.8333333 -0.1666667 -0.5000000), wk = 0.0555556 + k( 64) = ( 1.3333333 -0.6666667 0.0000000), wk = 0.0000000 + + Dense grid: 1139 G-vectors FFT dimensions: ( 16, 16, 16) + + Estimated max dynamical RAM per process > 1.50 MB + + The potential is recalculated from file : + ./_ph0/si.q_2/si.save/charge-density + + Starting wfcs are 8 atomic wfcs + + Band Structure Calculation + Davidson diagonalization with overlap + + ethr = 1.25E-10, avg # of iterations = 10.7 + + total cpu time spent up to now is 0.3 secs + + End of band structure calculation + + k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev): + + -5.5374 6.2555 6.2555 6.2555 + + k = 0.5000-0.5000 0.5000 ( 138 PWs) bands (ev): + + -3.2109 -0.6179 5.0214 5.0214 + + k =-0.1667 0.1667-0.1667 ( 150 PWs) bands (ev): + + -5.2191 3.9275 5.7877 5.7877 + + k = 0.3333-0.3333 0.3333 ( 144 PWs) bands (ev): + + -4.1624 0.9880 5.2272 5.2272 + + k =-0.3333 0.3333-0.3333 ( 144 PWs) bands (ev): + + -4.1624 0.9880 5.2272 5.2272 + + k = 0.1667-0.1667 0.1667 ( 150 PWs) bands (ev): + + -5.2191 3.9275 5.7877 5.7877 + + k = 0.5000-0.5000 0.5000 ( 138 PWs) bands (ev): + + -3.2109 -0.6179 5.0214 5.0214 + + k = 1.0000-1.0000 1.0000 ( 137 PWs) bands (ev): + + -5.5374 6.2555 6.2555 6.2555 + + k = 0.0000 0.3333 0.0000 ( 149 PWs) bands (ev): + + -5.0859 4.3356 5.0403 5.0403 + + k = 0.5000-0.1667 0.5000 ( 145 PWs) bands (ev): + + -3.4358 0.3442 3.2243 4.9228 + + k =-0.1667 0.5000-0.1667 ( 143 PWs) bands (ev): + + -4.2380 1.9278 4.2767 4.4768 + + k = 0.3333 0.0000 0.3333 ( 143 PWs) bands (ev): + + -4.5954 2.6523 3.8290 5.6690 + + k = 0.6667-0.3333 0.6667 ( 146 PWs) bands (ev): + + -3.0552 -0.2587 3.5041 4.4406 + + k = 1.1667-0.8333 1.1667 ( 150 PWs) bands (ev): + + -5.2191 3.9275 5.7877 5.7877 + + k = 0.5000-0.1667 0.5000 ( 145 PWs) bands (ev): + + -3.4358 0.3442 3.2243 4.9228 + + k = 1.0000-0.6667 1.0000 ( 149 PWs) bands (ev): + + -5.0859 4.3356 5.0403 5.0403 + + k = 0.3333 0.0000 0.3333 ( 143 PWs) bands (ev): + + -4.5954 2.6523 3.8290 5.6690 + + k = 0.8333-0.5000 0.8333 ( 143 PWs) bands (ev): + + -4.2380 1.9278 4.2767 4.4768 + + k = 0.0000 0.6667 0.0000 ( 141 PWs) bands (ev): + + -3.6069 1.4017 3.7993 3.7993 + + k = 0.5000 0.1667 0.5000 ( 145 PWs) bands (ev): + + -3.4358 0.3442 3.2243 4.9228 + + k = 0.8333-0.1667 0.8333 ( 139 PWs) bands (ev): + + -2.4544 -0.1222 2.5976 3.6587 + + k = 1.3333-0.6667 1.3333 ( 144 PWs) bands (ev): + + -4.1624 0.9880 5.2272 5.2272 + + k = 0.6667-0.0000 0.6667 ( 142 PWs) bands (ev): + + -2.2382 -0.3741 1.8156 4.1033 + + k = 1.1667-0.5000 1.1667 ( 143 PWs) bands (ev): + + -4.2380 1.9278 4.2767 4.4768 + + k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev): + + -1.4161 -1.4161 3.3559 3.3559 + + k = 0.5000-1.5000 0.5000 ( 138 PWs) bands (ev): + + -3.2109 -0.6179 5.0214 5.0214 + + k = 0.6667-0.3333 1.0000 ( 143 PWs) bands (ev): + + -3.2517 0.7693 2.6674 3.9342 + + k = 1.1667-0.8333 1.5000 ( 143 PWs) bands (ev): + + -4.2380 1.9278 4.2767 4.4768 + + k = 0.5000-0.1667 0.8333 ( 142 PWs) bands (ev): + + -2.2527 -0.4348 2.2406 3.4622 + + k = 1.0000-0.6667 1.3333 ( 143 PWs) bands (ev): + + -4.5954 2.6523 3.8290 5.6690 + + k =-0.3333-1.0000 0.0000 ( 140 PWs) bands (ev): + + -1.2506 -1.2506 2.5798 2.5798 + + k = 0.1667-1.5000 0.5000 ( 145 PWs) bands (ev): + + -3.4358 0.3442 3.2243 4.9228 + + k =-0.1667-0.1667 0.1667 ( 150 PWs) bands (ev): + + -5.2191 3.9275 5.7877 5.7877 + + k = 0.3333-0.6667 0.6667 ( 146 PWs) bands (ev): + + -3.0552 -0.2587 3.5041 4.4406 + + k =-0.3333-0.3333 0.3333 ( 144 PWs) bands (ev): + + -4.1624 0.9880 5.2272 5.2272 + + k = 0.1667-0.8333 0.8333 ( 139 PWs) bands (ev): + + -2.4544 -0.1222 2.5976 3.6587 + + k = 0.5000 0.5000-0.5000 ( 138 PWs) bands (ev): + + -3.2109 -0.6179 5.0214 5.0214 + + k = 1.0000 0.0000 0.0000 ( 150 PWs) bands (ev): + + -1.4161 -1.4161 3.3559 3.3559 + + k =-0.1667-0.5000 0.1667 ( 143 PWs) bands (ev): + + -4.2380 1.9278 4.2767 4.4768 + + k = 0.3333-1.0000 0.6667 ( 143 PWs) bands (ev): + + -3.2517 0.7693 2.6674 3.9342 + + k = 0.1667 0.5000 0.1667 ( 143 PWs) bands (ev): + + -4.2380 1.9278 4.2767 4.4768 + + k = 0.6667 0.0000 0.6667 ( 142 PWs) bands (ev): + + -2.2382 -0.3741 1.8156 4.1033 + + k = 0.6667 0.3333-0.6667 ( 146 PWs) bands (ev): + + -3.0552 -0.2587 3.5041 4.4406 + + k = 1.1667-0.1667-0.1667 ( 139 PWs) bands (ev): + + -2.4544 -0.1222 2.5976 3.6587 + + k =-0.6667-0.3333-0.6667 ( 146 PWs) bands (ev): + + -3.0552 -0.2587 3.5041 4.4406 + + k =-0.1667-0.8333-0.1667 ( 139 PWs) bands (ev): + + -2.4544 -0.1222 2.5976 3.6587 + + k = 0.5000 0.1667-0.5000 ( 145 PWs) bands (ev): + + -3.4358 0.3442 3.2243 4.9228 + + k = 1.0000-0.3333 0.0000 ( 140 PWs) bands (ev): + + -1.2506 -1.2506 2.5798 2.5798 + + k =-0.5000-0.1667-0.5000 ( 145 PWs) bands (ev): + + -3.4358 0.3442 3.2243 4.9228 + + k = 0.0000-0.6667 0.0000 ( 141 PWs) bands (ev): + + -3.6069 1.4017 3.7993 3.7993 + + k = 0.3333 0.0000-0.3333 ( 143 PWs) bands (ev): + + -4.5954 2.6523 3.8290 5.6690 + + k = 0.8333-0.5000 0.1667 ( 142 PWs) bands (ev): + + -2.2527 -0.4348 2.2406 3.4622 + + k = 0.8333 0.1667-0.8333 ( 139 PWs) bands (ev): + + -2.4544 -0.1222 2.5976 3.6587 + + k = 1.3333-0.3333-0.3333 ( 146 PWs) bands (ev): + + -3.0552 -0.2587 3.5041 4.4406 + + k =-0.8333-0.1667-0.8333 ( 139 PWs) bands (ev): + + -2.4544 -0.1222 2.5976 3.6587 + + k =-0.3333-0.6667-0.3333 ( 146 PWs) bands (ev): + + -3.0552 -0.2587 3.5041 4.4406 + + k = 0.6667 0.0000-0.6667 ( 142 PWs) bands (ev): + + -2.2382 -0.3741 1.8156 4.1033 + + k = 1.1667-0.5000-0.1667 ( 142 PWs) bands (ev): + + -2.2527 -0.4348 2.2406 3.4622 + + k =-0.6667-0.3333-1.0000 ( 143 PWs) bands (ev): + + -3.2517 0.7693 2.6674 3.9342 + + k =-0.1667-0.8333-0.5000 ( 142 PWs) bands (ev): + + -2.2527 -0.4348 2.2406 3.4622 + + k = 0.8333 0.1667-0.5000 ( 142 PWs) bands (ev): + + -2.2527 -0.4348 2.2406 3.4622 + + k = 1.3333-0.3333 0.0000 ( 143 PWs) bands (ev): + + -3.2517 0.7693 2.6674 3.9342 + + k = 0.8333-0.1667-0.5000 ( 142 PWs) bands (ev): + + -2.2527 -0.4348 2.2406 3.4622 + + k = 1.3333-0.6667 0.0000 ( 142 PWs) bands (ev): + + -2.2382 -0.3741 1.8156 4.1033 + + highest occupied level (ev): 6.2555 + + Writing output data file si.save/ + + -- + + bravais-lattice index = 2 + lattice parameter (alat) = 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 = 10.0000 Ry + charge density cut-off = 40.0000 Ry + convergence threshold = 1.0E-14 + beta = 0.7000 + number of iterations used = 4 + Exchange-correlation = PBE ( 1 4 3 4 0 0) + + + 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 alat) + 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/alat) + 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 (alat 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 ) + + Computing dynamical matrix for + q = ( 0.5000000 -0.5000000 0.5000000 ) + + 13 Sym.Ops. (with q -> -q+G ) + + + G cutoff = 106.7000 ( 1139 G-vectors) FFT grid: ( 16, 16, 16) + number of k points= 64 + + PseudoPot. # 1 for Si read from file: + ./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, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + + + Atomic displacements: + There are 4 irreducible representations + + Representation 1 1 modes - To be done + + Representation 2 1 modes - To be done + + Representation 3 2 modes - To be done + + Representation 4 2 modes - To be done + + + + Alpha used in Ewald sum = 0.4000 + PHONON : 6.88s CPU 4.04s WALL + + + + Representation # 1 mode # 1 + + Self-consistent Calculation + + iter # 1 total cpu time : 4.1 secs av.it.: 5.2 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.541E-05 + + iter # 2 total cpu time : 4.2 secs av.it.: 7.4 + thresh= 6.739E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.709E-05 + + iter # 3 total cpu time : 4.3 secs av.it.: 6.8 + thresh= 6.090E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.654E-09 + + iter # 4 total cpu time : 4.4 secs av.it.: 7.4 + thresh= 8.749E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.288E-11 + + iter # 5 total cpu time : 4.5 secs av.it.: 7.3 + thresh= 9.104E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.628E-12 + + iter # 6 total cpu time : 4.6 secs av.it.: 7.2 + thresh= 1.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.523E-14 + + iter # 7 total cpu time : 4.7 secs av.it.: 7.5 + thresh= 1.589E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.165E-16 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 2 mode # 2 + + Self-consistent Calculation + + iter # 1 total cpu time : 4.8 secs av.it.: 6.0 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.847E-04 + + iter # 2 total cpu time : 4.9 secs av.it.: 7.5 + thresh= 2.617E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.086E-03 + + iter # 3 total cpu time : 5.0 secs av.it.: 6.6 + thresh= 4.567E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.115E-07 + + iter # 4 total cpu time : 5.1 secs av.it.: 7.5 + thresh= 3.339E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.481E-09 + + iter # 5 total cpu time : 5.2 secs av.it.: 7.8 + thresh= 5.900E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.978E-10 + + iter # 6 total cpu time : 5.3 secs av.it.: 7.5 + thresh= 1.726E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.703E-13 + + iter # 7 total cpu time : 5.4 secs av.it.: 7.6 + thresh= 7.552E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.294E-14 + + iter # 8 total cpu time : 5.5 secs av.it.: 7.4 + thresh= 2.072E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.404E-15 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 3 modes # 3 4 + + Self-consistent Calculation + + iter # 1 total cpu time : 5.7 secs av.it.: 5.4 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.553E-06 + + iter # 2 total cpu time : 5.9 secs av.it.: 8.8 + thresh= 1.246E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.176E-07 + + iter # 3 total cpu time : 6.1 secs av.it.: 8.5 + thresh= 3.430E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.081E-09 + + iter # 4 total cpu time : 6.2 secs av.it.: 8.4 + thresh= 3.288E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.695E-12 + + iter # 5 total cpu time : 6.4 secs av.it.: 8.7 + thresh= 1.302E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.461E-14 + + iter # 6 total cpu time : 6.6 secs av.it.: 8.4 + thresh= 2.731E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.121E-16 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 4 modes # 5 6 + + Self-consistent Calculation + + iter # 1 total cpu time : 6.9 secs av.it.: 5.2 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.801E-07 + + iter # 2 total cpu time : 7.1 secs av.it.: 8.9 + thresh= 4.244E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.278E-09 + + iter # 3 total cpu time : 7.5 secs av.it.: 8.8 + thresh= 7.923E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.610E-10 + + iter # 4 total cpu time : 7.7 secs av.it.: 8.9 + thresh= 1.900E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.282E-12 + + iter # 5 total cpu time : 8.0 secs av.it.: 8.9 + thresh= 1.132E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.805E-14 + + iter # 6 total cpu time : 8.3 secs av.it.: 8.9 + thresh= 1.951E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.623E-16 + + End of self-consistent calculation + + Convergence has been achieved + + 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 + + Diagonalizing the dynamical matrix + + q = ( 0.500000000 -0.500000000 0.500000000 ) + + ************************************************************************** + freq ( 1) = 3.306338 [THz] = 110.287553 [cm-1] + freq ( 2) = 3.306338 [THz] = 110.287553 [cm-1] + freq ( 3) = 11.285385 [THz] = 376.439934 [cm-1] + freq ( 4) = 12.553345 [THz] = 418.734531 [cm-1] + freq ( 5) = 14.803681 [THz] = 493.797657 [cm-1] + freq ( 6) = 14.803681 [THz] = 493.797657 [cm-1] + ************************************************************************** + + Calculation of q = 0.0000000 -1.0000000 0.0000000 + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 151 151 73 1139 1139 387 + + + Title: + -- + + + bravais-lattice index = 2 + lattice parameter (alat) = 10.2620 a.u. + unit-cell volume = 270.1693 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 10.0000 Ry + charge density cutoff = 40.0000 Ry + Exchange-correlation = PBE ( 1 4 3 4 0 0) + + celldm(1)= 10.262000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for Si read from file: + ./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, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + + atomic species valence mass pseudopotential + Si 4.00 28.08550 Si( 1.00) + + 48 Sym. Ops., with inversion, found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 60 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000 + k( 3) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0740741 + k( 4) = ( -0.1666667 -0.8333333 -0.1666667), wk = 0.0000000 + k( 5) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 + k( 6) = ( -0.3333333 -0.6666667 -0.3333333), wk = 0.0000000 + k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370 + k( 8) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000 + k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 + k( 10) = ( 0.0000000 -0.6666667 0.0000000), wk = 0.0000000 + k( 11) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0740741 + k( 12) = ( -0.1666667 -0.5000000 -0.1666667), wk = 0.0000000 + k( 13) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.0740741 + k( 14) = ( 0.6666667 -1.3333333 0.6666667), wk = 0.0000000 + k( 15) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0740741 + k( 16) = ( 0.5000000 -1.1666667 0.5000000), wk = 0.0000000 + k( 17) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370 + k( 18) = ( 0.3333333 -1.0000000 0.3333333), wk = 0.0000000 + k( 19) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0185185 + k( 20) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0000000 + k( 21) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.0740741 + k( 22) = ( 0.8333333 -1.1666667 0.8333333), wk = 0.0000000 + k( 23) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0370370 + k( 24) = ( 0.6666667 -1.0000000 0.6666667), wk = 0.0000000 + k( 25) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0092593 + k( 26) = ( 0.0000000 -2.0000000 0.0000000), wk = 0.0000000 + k( 27) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.0740741 + k( 28) = ( 0.6666667 -1.3333333 1.0000000), wk = 0.0000000 + k( 29) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.1481481 + k( 30) = ( 0.5000000 -1.1666667 0.8333333), wk = 0.0000000 + k( 31) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0370370 + k( 32) = ( -0.3333333 -2.0000000 0.0000000), wk = 0.0000000 + k( 33) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 + k( 34) = ( 0.3333333 -1.0000000 0.0000000), wk = 0.0000000 + k( 35) = ( 0.5000000 -0.1666667 -0.1666667), wk = 0.1481481 + k( 36) = ( 0.5000000 -1.1666667 -0.1666667), wk = 0.0000000 + k( 37) = ( -0.3333333 0.6666667 0.6666667), wk = 0.1481481 + k( 38) = ( -0.3333333 -0.3333333 0.6666667), wk = 0.0000000 + k( 39) = ( -0.1666667 0.5000000 0.5000000), wk = 0.1481481 + k( 40) = ( -0.1666667 -0.5000000 0.5000000), wk = 0.0000000 + k( 41) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 + k( 42) = ( 0.0000000 -0.6666667 0.3333333), wk = 0.0000000 + k( 43) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0370370 + k( 44) = ( 0.6666667 -1.0000000 0.0000000), wk = 0.0000000 + k( 45) = ( -0.1666667 0.8333333 0.8333333), wk = 0.1481481 + k( 46) = ( -0.1666667 -0.1666667 0.8333333), wk = 0.0000000 + k( 47) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741 + k( 48) = ( 0.0000000 -0.3333333 0.6666667), wk = 0.0000000 + k( 49) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0185185 + k( 50) = ( -1.0000000 -1.0000000 0.0000000), wk = 0.0000000 + k( 51) = ( -0.3333333 1.0000000 0.6666667), wk = 0.0740741 + k( 52) = ( -0.3333333 0.0000000 0.6666667), wk = 0.0000000 + k( 53) = ( 1.0000000 0.6666667 -0.3333333), wk = 0.0740741 + k( 54) = ( 1.0000000 -0.3333333 -0.3333333), wk = 0.0000000 + k( 55) = ( 0.8333333 0.5000000 -0.1666667), wk = 0.0740741 + k( 56) = ( 0.8333333 -0.5000000 -0.1666667), wk = 0.0000000 + k( 57) = ( -1.0000000 0.0000000 -0.3333333), wk = 0.0370370 + k( 58) = ( -1.0000000 -1.0000000 -0.3333333), wk = 0.0000000 + k( 59) = ( 0.0000000 -0.3333333 -1.0000000), wk = 0.0370370 + k( 60) = ( 0.0000000 -1.3333333 -1.0000000), wk = 0.0000000 + + Dense grid: 1139 G-vectors FFT dimensions: ( 16, 16, 16) + + Estimated max dynamical RAM per process > 1.51 MB + + The potential is recalculated from file : + ./_ph0/si.q_3/si.save/charge-density + + Starting wfcs are 8 atomic wfcs + + Band Structure Calculation + Davidson diagonalization with overlap + + ethr = 1.25E-10, avg # of iterations = 10.6 + + total cpu time spent up to now is 0.7 secs + + End of band structure calculation + + k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev): + + -5.5374 6.2555 6.2555 6.2555 + + k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev): + + -1.4161 -1.4161 3.3559 3.3559 + + k =-0.1667 0.1667-0.1667 ( 150 PWs) bands (ev): + + -5.2191 3.9275 5.7877 5.7877 + + k =-0.1667-0.8333-0.1667 ( 139 PWs) bands (ev): + + -2.4544 -0.1222 2.5976 3.6587 + + k =-0.3333 0.3333-0.3333 ( 144 PWs) bands (ev): + + -4.1624 0.9880 5.2272 5.2272 + + k =-0.3333-0.6667-0.3333 ( 146 PWs) bands (ev): + + -3.0552 -0.2587 3.5041 4.4406 + + k = 0.5000-0.5000 0.5000 ( 138 PWs) bands (ev): + + -3.2109 -0.6179 5.0214 5.0214 + + k = 0.5000-1.5000 0.5000 ( 138 PWs) bands (ev): + + -3.2109 -0.6179 5.0214 5.0214 + + k = 0.0000 0.3333 0.0000 ( 149 PWs) bands (ev): + + -5.0859 4.3356 5.0403 5.0403 + + k = 0.0000-0.6667 0.0000 ( 141 PWs) bands (ev): + + -3.6069 1.4017 3.7993 3.7993 + + k =-0.1667 0.5000-0.1667 ( 143 PWs) bands (ev): + + -4.2380 1.9278 4.2767 4.4768 + + k =-0.1667-0.5000-0.1667 ( 143 PWs) bands (ev): + + -4.2380 1.9278 4.2767 4.4768 + + k = 0.6667-0.3333 0.6667 ( 146 PWs) bands (ev): + + -3.0552 -0.2587 3.5041 4.4406 + + k = 0.6667-1.3333 0.6667 ( 144 PWs) bands (ev): + + -4.1624 0.9880 5.2272 5.2272 + + k = 0.5000-0.1667 0.5000 ( 145 PWs) bands (ev): + + -3.4358 0.3442 3.2243 4.9228 + + k = 0.5000-1.1667 0.5000 ( 145 PWs) bands (ev): + + -3.4358 0.3442 3.2243 4.9228 + + k = 0.3333 0.0000 0.3333 ( 143 PWs) bands (ev): + + -4.5954 2.6523 3.8290 5.6690 + + k = 0.3333-1.0000 0.3333 ( 142 PWs) bands (ev): + + -2.2382 -0.3741 1.8156 4.1033 + + k = 0.0000 0.6667 0.0000 ( 141 PWs) bands (ev): + + -3.6069 1.4017 3.7993 3.7993 + + k = 0.0000-0.3333 0.0000 ( 149 PWs) bands (ev): + + -5.0859 4.3356 5.0403 5.0403 + + k = 0.8333-0.1667 0.8333 ( 139 PWs) bands (ev): + + -2.4544 -0.1222 2.5976 3.6587 + + k = 0.8333-1.1667 0.8333 ( 150 PWs) bands (ev): + + -5.2191 3.9275 5.7877 5.7877 + + k = 0.6667-0.0000 0.6667 ( 142 PWs) bands (ev): + + -2.2382 -0.3741 1.8156 4.1033 + + k = 0.6667-1.0000 0.6667 ( 143 PWs) bands (ev): + + -4.5954 2.6523 3.8290 5.6690 + + k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev): + + -1.4161 -1.4161 3.3559 3.3559 + + k = 0.0000-2.0000 0.0000 ( 137 PWs) bands (ev): + + -5.5374 6.2555 6.2555 6.2555 + + k = 0.6667-0.3333 1.0000 ( 143 PWs) bands (ev): + + -3.2517 0.7693 2.6674 3.9342 + + k = 0.6667-1.3333 1.0000 ( 143 PWs) bands (ev): + + -4.5954 2.6523 3.8290 5.6690 + + k = 0.5000-0.1667 0.8333 ( 142 PWs) bands (ev): + + -2.2527 -0.4348 2.2406 3.4622 + + k = 0.5000-1.1667 0.8333 ( 143 PWs) bands (ev): + + -4.2380 1.9278 4.2767 4.4768 + + k =-0.3333-1.0000 0.0000 ( 140 PWs) bands (ev): + + -1.2506 -1.2506 2.5798 2.5798 + + k =-0.3333-2.0000 0.0000 ( 149 PWs) bands (ev): + + -5.0859 4.3356 5.0403 5.0403 + + k = 0.3333 0.0000 0.0000 ( 149 PWs) bands (ev): + + -5.0859 4.3356 5.0403 5.0403 + + k = 0.3333-1.0000 0.0000 ( 140 PWs) bands (ev): + + -1.2506 -1.2506 2.5798 2.5798 + + k = 0.5000-0.1667-0.1667 ( 143 PWs) bands (ev): + + -4.2380 1.9278 4.2767 4.4768 + + k = 0.5000-1.1667-0.1667 ( 142 PWs) bands (ev): + + -2.2527 -0.4348 2.2406 3.4622 + + k =-0.3333 0.6667 0.6667 ( 146 PWs) bands (ev): + + -3.0552 -0.2587 3.5041 4.4406 + + k =-0.3333-0.3333 0.6667 ( 146 PWs) bands (ev): + + -3.0552 -0.2587 3.5041 4.4406 + + k =-0.1667 0.5000 0.5000 ( 145 PWs) bands (ev): + + -3.4358 0.3442 3.2243 4.9228 + + k =-0.1667-0.5000 0.5000 ( 145 PWs) bands (ev): + + -3.4358 0.3442 3.2243 4.9228 + + k = 0.0000 0.3333 0.3333 ( 143 PWs) bands (ev): + + -4.5954 2.6523 3.8290 5.6690 + + k = 0.0000-0.6667 0.3333 ( 143 PWs) bands (ev): + + -3.2517 0.7693 2.6674 3.9342 + + k = 0.6667 0.0000 0.0000 ( 141 PWs) bands (ev): + + -3.6069 1.4017 3.7993 3.7993 + + k = 0.6667-1.0000 0.0000 ( 140 PWs) bands (ev): + + -1.2506 -1.2506 2.5798 2.5798 + + k =-0.1667 0.8333 0.8333 ( 139 PWs) bands (ev): + + -2.4544 -0.1222 2.5976 3.6587 + + k =-0.1667-0.1667 0.8333 ( 139 PWs) bands (ev): + + -2.4544 -0.1222 2.5976 3.6587 + + k = 0.0000 0.6667 0.6667 ( 142 PWs) bands (ev): + + -2.2382 -0.3741 1.8156 4.1033 + + k = 0.0000-0.3333 0.6667 ( 143 PWs) bands (ev): + + -3.2517 0.7693 2.6674 3.9342 + + k =-1.0000 0.0000 0.0000 ( 150 PWs) bands (ev): + + -1.4161 -1.4161 3.3559 3.3559 + + k =-1.0000-1.0000 0.0000 ( 150 PWs) bands (ev): + + -1.4161 -1.4161 3.3559 3.3559 + + k =-0.3333 1.0000 0.6667 ( 143 PWs) bands (ev): + + -3.2517 0.7693 2.6674 3.9342 + + k =-0.3333 0.0000 0.6667 ( 143 PWs) bands (ev): + + -3.2517 0.7693 2.6674 3.9342 + + k = 1.0000 0.6667-0.3333 ( 143 PWs) bands (ev): + + -3.2517 0.7693 2.6674 3.9342 + + k = 1.0000-0.3333-0.3333 ( 142 PWs) bands (ev): + + -2.2382 -0.3741 1.8156 4.1033 + + k = 0.8333 0.5000-0.1667 ( 142 PWs) bands (ev): + + -2.2527 -0.4348 2.2406 3.4622 + + k = 0.8333-0.5000-0.1667 ( 142 PWs) bands (ev): + + -2.2527 -0.4348 2.2406 3.4622 + + k =-1.0000 0.0000-0.3333 ( 140 PWs) bands (ev): + + -1.2506 -1.2506 2.5798 2.5798 + + k =-1.0000-1.0000-0.3333 ( 141 PWs) bands (ev): + + -3.6069 1.4017 3.7993 3.7993 + + k = 0.0000-0.3333-1.0000 ( 140 PWs) bands (ev): + + -1.2506 -1.2506 2.5798 2.5798 + + k = 0.0000-1.3333-1.0000 ( 140 PWs) bands (ev): + + -1.2506 -1.2506 2.5798 2.5798 + + highest occupied level (ev): 6.2555 + + Writing output data file si.save/ + + -- + + bravais-lattice index = 2 + lattice parameter (alat) = 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 = 10.0000 Ry + charge density cut-off = 40.0000 Ry + convergence threshold = 1.0E-14 + beta = 0.7000 + number of iterations used = 4 + Exchange-correlation = PBE ( 1 4 3 4 0 0) + + + 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 alat) + 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/alat) + 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 (alat 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 ) + + Computing dynamical matrix for + q = ( 0.0000000 -1.0000000 0.0000000 ) + + 17 Sym.Ops. (with q -> -q+G ) + + + G cutoff = 106.7000 ( 1139 G-vectors) FFT grid: ( 16, 16, 16) + number of k points= 60 + + PseudoPot. # 1 for Si read from file: + ./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, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + + + Atomic displacements: + There are 3 irreducible representations + + Representation 1 2 modes - To be done + + Representation 2 2 modes - To be done + + Representation 3 2 modes - To be done + + + + Alpha used in Ewald sum = 0.4000 + PHONON : 15.41s CPU 8.73s WALL + + + + Representation # 1 modes # 1 2 + + Self-consistent Calculation + + iter # 1 total cpu time : 8.9 secs av.it.: 5.8 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.924E-06 + + iter # 2 total cpu time : 9.1 secs av.it.: 8.7 + thresh= 2.434E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.498E-06 + + iter # 3 total cpu time : 9.3 secs av.it.: 8.3 + thresh= 1.224E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.943E-09 + + iter # 4 total cpu time : 9.5 secs av.it.: 8.5 + thresh= 4.408E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.358E-12 + + iter # 5 total cpu time : 9.7 secs av.it.: 8.3 + thresh= 1.535E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.231E-13 + + iter # 6 total cpu time : 9.9 secs av.it.: 8.3 + thresh= 4.724E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.057E-15 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 2 modes # 3 4 + + Self-consistent Calculation + + iter # 1 total cpu time : 10.0 secs av.it.: 5.9 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.254E-05 + + iter # 2 total cpu time : 10.2 secs av.it.: 8.5 + thresh= 5.705E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.231E-05 + + iter # 3 total cpu time : 10.4 secs av.it.: 7.9 + thresh= 6.505E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.264E-09 + + iter # 4 total cpu time : 10.6 secs av.it.: 8.5 + thresh= 7.915E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.219E-10 + + iter # 5 total cpu time : 10.8 secs av.it.: 8.6 + thresh= 2.054E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.520E-12 + + iter # 6 total cpu time : 11.0 secs av.it.: 8.2 + thresh= 2.126E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.321E-13 + + iter # 7 total cpu time : 11.1 secs av.it.: 8.2 + thresh= 3.634E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-15 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 3 modes # 5 6 + + Self-consistent Calculation + + iter # 1 total cpu time : 11.3 secs av.it.: 4.9 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.651E-08 + + iter # 2 total cpu time : 11.5 secs av.it.: 8.4 + thresh= 2.579E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.085E-09 + + iter # 3 total cpu time : 11.7 secs av.it.: 8.4 + thresh= 6.392E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.640E-11 + + iter # 4 total cpu time : 11.8 secs av.it.: 8.6 + thresh= 4.049E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.312E-13 + + iter # 5 total cpu time : 12.0 secs av.it.: 8.6 + thresh= 4.808E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.752E-15 + + End of self-consistent calculation + + Convergence has been achieved + + 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 + + Diagonalizing the dynamical matrix + + q = ( 0.000000000 -1.000000000 0.000000000 ) + + ************************************************************************** + freq ( 1) = 4.374232 [THz] = 145.908666 [cm-1] + freq ( 2) = 4.374232 [THz] = 145.908666 [cm-1] + freq ( 3) = 12.401886 [THz] = 413.682399 [cm-1] + freq ( 4) = 12.401886 [THz] = 413.682399 [cm-1] + freq ( 5) = 13.975701 [THz] = 466.179191 [cm-1] + freq ( 6) = 13.975701 [THz] = 466.179191 [cm-1] + ************************************************************************** + + init_run : 0.12s CPU 0.06s WALL ( 2 calls) + electrons : 1.13s CPU 0.59s WALL ( 2 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 2 calls) + potinit : 0.01s CPU 0.00s WALL ( 2 calls) + hinit0 : 0.11s CPU 0.05s WALL ( 2 calls) + + Called by electrons: + c_bands : 1.13s CPU 0.59s WALL ( 2 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 3 calls) + + Called by c_bands: + init_us_2 : 0.20s CPU 0.11s WALL ( 2254 calls) + cegterg : 0.94s CPU 0.49s WALL ( 124 calls) + + Called by sum_band: + + Called by *egterg: + h_psi : 11.88s CPU 6.45s WALL ( 32144 calls) + g_psi : 0.01s CPU 0.00s WALL ( 1316 calls) + cdiaghg : 0.33s CPU 0.18s WALL ( 1440 calls) + + Called by h_psi: + h_psi:pot : 11.78s CPU 6.40s WALL ( 32144 calls) + h_psi:calbec : 0.82s CPU 0.45s WALL ( 32144 calls) + vloc_psi : 9.96s CPU 5.40s WALL ( 32144 calls) + add_vuspsi : 0.87s CPU 0.47s WALL ( 32144 calls) + + General routines + calbec : 1.48s CPU 0.80s WALL ( 65424 calls) + fft : 0.17s CPU 0.09s WALL ( 2794 calls) + ffts : 0.04s CPU 0.02s WALL ( 618 calls) + fftw : 10.39s CPU 5.63s WALL ( 278510 calls) + davcio : 0.13s CPU 0.08s WALL ( 14156 calls) + + Parallel routines + + PHONON : 21.48s CPU 12.05s WALL + + INITIALIZATION: + phq_setup : 0.03s CPU 0.02s WALL ( 3 calls) + phq_init : 0.48s CPU 0.31s WALL ( 3 calls) + + phq_init : 0.48s CPU 0.31s WALL ( 3 calls) + set_drhoc : 0.26s CPU 0.18s WALL ( 9 calls) + init_vloc : 0.00s CPU 0.00s WALL ( 3 calls) + init_us_1 : 0.04s CPU 0.03s WALL ( 3 calls) + + DYNAMICAL MATRIX: + dynmat0 : 0.22s CPU 0.18s WALL ( 3 calls) + phqscf : 16.94s CPU 9.35s WALL ( 3 calls) + dynmatrix : 0.01s CPU 0.00s WALL ( 3 calls) + + phqscf : 16.94s CPU 9.35s WALL ( 3 calls) + solve_linter : 16.83s CPU 9.28s WALL ( 9 calls) + drhodv : 0.09s CPU 0.06s WALL ( 9 calls) + + dynmat0 : 0.22s CPU 0.18s WALL ( 3 calls) + dynmat_us : 0.07s CPU 0.05s WALL ( 3 calls) + d2ionq : 0.01s CPU 0.00s WALL ( 3 calls) + dynmatcc : 0.15s CPU 0.12s WALL ( 3 calls) + + dynmat_us : 0.07s CPU 0.05s WALL ( 3 calls) + + phqscf : 16.94s CPU 9.35s WALL ( 3 calls) + solve_linter : 16.83s CPU 9.28s WALL ( 9 calls) + + solve_linter : 16.83s CPU 9.28s WALL ( 9 calls) + dvqpsi_us : 1.26s CPU 0.68s WALL ( 564 calls) + ortho : 0.04s CPU 0.02s WALL ( 3192 calls) + cgsolve : 14.74s CPU 8.30s WALL ( 3192 calls) + incdrhoscf : 1.17s CPU 0.63s WALL ( 3144 calls) + vpsifft : 0.87s CPU 0.48s WALL ( 2388 calls) + dv_of_drho : 0.12s CPU 0.07s WALL ( 126 calls) + mix_pot : 0.04s CPU 0.02s WALL ( 62 calls) + psymdvscf : 0.48s CPU 0.24s WALL ( 56 calls) + + dvqpsi_us : 1.26s CPU 0.68s WALL ( 564 calls) + dvqpsi_us_on : 0.91s CPU 0.49s WALL ( 564 calls) + + cgsolve : 14.74s CPU 8.30s WALL ( 3192 calls) + ch_psi : 12.64s CPU 6.88s WALL ( 30580 calls) + + ch_psi : 12.64s CPU 6.88s WALL ( 30580 calls) + h_psi : 11.88s CPU 6.45s WALL ( 32144 calls) + last : 1.13s CPU 0.61s WALL ( 30580 calls) + + h_psi : 11.88s CPU 6.45s WALL ( 32144 calls) + add_vuspsi : 0.87s CPU 0.47s WALL ( 32144 calls) + + incdrhoscf : 1.17s CPU 0.63s WALL ( 3144 calls) + + + General routines + calbec : 1.48s CPU 0.80s WALL ( 65424 calls) + fft : 0.17s CPU 0.09s WALL ( 2794 calls) + ffts : 0.04s CPU 0.02s WALL ( 618 calls) + fftw : 10.39s CPU 5.63s WALL ( 278510 calls) + davcio : 0.13s CPU 0.08s WALL ( 14156 calls) + write_rec : 0.09s CPU 0.06s WALL ( 71 calls) + + + PHONON : 21.48s CPU 12.05s WALL + + + This run was terminated on: 11:16:58 29Aug2018 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=q2r.in.args=4 b/test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=q2r.in.args=4 new file mode 100644 index 000000000..da4cf07b3 --- /dev/null +++ b/test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=q2r.in.args=4 @@ -0,0 +1,56 @@ + + Program Q2R v.6.3 starts on 29Aug2018 at 11:16:58 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + + reading grid info from file si.dyn0 + reading force constants from file si.dyn1 + macroscopic fields = T + 13.98349 -0.00000 0.00000 + -0.00000 13.98349 0.00000 + -0.00000 -0.00000 13.98349 + na= 1 + -0.23421 -0.00000 0.00000 + -0.00000 -0.23421 0.00000 + 0.00000 -0.00000 -0.23421 + na= 2 + -0.23421 -0.00000 0.00000 + -0.00000 -0.23421 0.00000 + 0.00000 0.00000 -0.23421 +Norm of the difference between old and new effective charges: 0.57369636801879420052 + nqs= 1 + q= 0.00000000 0.00000000 0.00000000 + reading force constants from file si.dyn2 + nqs= 4 + q= 0.50000000 -0.50000000 0.50000000 + q= 0.50000000 0.50000000 -0.50000000 + q= -0.50000000 -0.50000000 -0.50000000 + q= 0.50000000 -0.50000000 -0.50000000 + reading force constants from file si.dyn3 + nqs= 3 + q= 0.00000000 -1.00000000 0.00000000 + q= -1.00000000 0.00000000 0.00000000 + q= 0.00000000 0.00000000 1.00000000 + + q-space grid ok, #points = 8 + + fft-check success (sum of imaginary terms < 10^-12) + + Q2R : 0.00s CPU 0.00s WALL + + + This run was terminated on: 11:16:58 29Aug2018 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=scf.in.args=1 b/test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=scf.in.args=1 new file mode 100644 index 000000000..f1867b34d --- /dev/null +++ b/test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=scf.in.args=1 @@ -0,0 +1,1139 @@ + + Program PWSCF v.6.3 starts on 29Aug2018 at 11:16:58 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 151 151 55 1139 1139 283 + + + + bravais-lattice index = 2 + lattice parameter (alat) = 10.2620 a.u. + unit-cell volume = 270.1693 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 10.0000 Ry + charge density cutoff = 40.0000 Ry + convergence threshold = 1.0E-14 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation = PBE ( 1 4 3 4 0 0) + + celldm(1)= 10.262000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for Si read from file: + ./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, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + + atomic species valence mass pseudopotential + Si 4.00 28.08550 Si( 1.00) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 180 deg rotation - cart. axis [0,0,1] + + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) + + cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 3 180 deg rotation - cart. axis [0,1,0] + + cryst. s( 3) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) + + cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 4 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 4) = ( 0 -1 1 ) + ( 0 -1 0 ) + ( 1 -1 0 ) + + cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 5 180 deg rotation - cart. axis [1,1,0] + + cryst. s( 5) = ( 0 -1 0 ) f =( 0.2500000 ) + ( -1 0 0 ) ( 0.2500000 ) + ( 0 0 -1 ) ( 0.2500000 ) + + cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) + + + isym = 6 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 6) = ( -1 0 1 ) f =( 0.2500000 ) + ( 0 -1 1 ) ( 0.2500000 ) + ( 0 0 1 ) ( 0.2500000 ) + + cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) + + + isym = 7 90 deg rotation - cart. axis [0,0,-1] + + cryst. s( 7) = ( 0 1 0 ) f =( 0.2500000 ) + ( 0 1 -1 ) ( 0.2500000 ) + ( -1 1 0 ) ( 0.2500000 ) + + cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) + + + isym = 8 90 deg rotation - cart. axis [0,0,1] + + cryst. s( 8) = ( 1 0 -1 ) f =( 0.2500000 ) + ( 1 0 0 ) ( 0.2500000 ) + ( 1 -1 0 ) ( 0.2500000 ) + + cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) + + + isym = 9 180 deg rotation - cart. axis [1,0,1] + + cryst. s( 9) = ( -1 0 0 ) f =( 0.2500000 ) + ( 0 0 -1 ) ( 0.2500000 ) + ( 0 -1 0 ) ( 0.2500000 ) + + cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 10 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) + ( 1 -1 0 ) ( 0.2500000 ) + ( 1 0 -1 ) ( 0.2500000 ) + + cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 11 90 deg rotation - cart. axis [0,1,0] + + cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 ) + ( -1 1 0 ) ( 0.2500000 ) + ( 0 1 0 ) ( 0.2500000 ) + + cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 12 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(12) = ( 0 -1 1 ) f =( 0.2500000 ) + ( 0 0 1 ) ( 0.2500000 ) + ( -1 0 1 ) ( 0.2500000 ) + + cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 13 180 deg rotation - cart. axis [0,1,1] + + cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) + ( 0 1 0 ) ( 0.2500000 ) + ( 0 1 -1 ) ( 0.2500000 ) + + cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 14 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) + ( 0 -1 0 ) ( 0.2500000 ) + ( -1 0 0 ) ( 0.2500000 ) + + cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 15 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) + ( -1 0 1 ) ( 0.2500000 ) + ( 0 -1 1 ) ( 0.2500000 ) + + cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 16 90 deg rotation - cart. axis [1,0,0] + + cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) + ( 1 0 -1 ) ( 0.2500000 ) + ( 1 0 0 ) ( 0.2500000 ) + + cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(17) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) + + cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 18 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(18) = ( 0 1 0 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 19 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(19) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) + + cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 20 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(20) = ( 0 -1 0 ) + ( 1 -1 0 ) + ( 0 -1 1 ) + + cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 21 120 deg rotation - cart. axis [1,1,1] + + cryst. s(21) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) + + cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 22 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(22) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) + + cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 23 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(23) = ( 0 0 1 ) + ( 1 0 0 ) + ( 0 1 0 ) + + cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 24 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(24) = ( 1 -1 0 ) + ( 0 -1 1 ) + ( 0 -1 0 ) + + cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 25 inversion + + cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) + ( 0 -1 0 ) ( 0.2500000 ) + ( 0 0 -1 ) ( 0.2500000 ) + + cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) + + + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + + cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 ) + ( -1 0 1 ) ( 0.2500000 ) + ( 0 0 1 ) ( 0.2500000 ) + + cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) + + + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + + cryst. s(27) = ( 1 0 0 ) f =( 0.2500000 ) + ( 1 0 -1 ) ( 0.2500000 ) + ( 1 -1 0 ) ( 0.2500000 ) + + cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) + + + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + + cryst. s(28) = ( 0 1 -1 ) f =( 0.2500000 ) + ( 0 1 0 ) ( 0.2500000 ) + ( -1 1 0 ) ( 0.2500000 ) + + cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) + + + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + + cryst. s(29) = ( 0 1 0 ) + ( 1 0 0 ) + ( 0 0 1 ) + + cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s(30) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) + + cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) + ( 1 -1 0 ) + + cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) + + cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] + + cryst. s(33) = ( 1 0 0 ) + ( 0 0 1 ) + ( 0 1 0 ) + + cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(34) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) + + cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + + cryst. s(35) = ( 0 -1 1 ) + ( 1 -1 0 ) + ( 0 -1 0 ) + + cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(36) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) + + cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + + cryst. s(37) = ( 1 -1 0 ) + ( 0 -1 0 ) + ( 0 -1 1 ) + + cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(38) = ( 0 0 1 ) + ( 0 1 0 ) + ( 1 0 0 ) + + cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(39) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) + + cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] + + cryst. s(40) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) + + cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) + ( 1 -1 0 ) ( 0.2500000 ) + ( 1 0 0 ) ( 0.2500000 ) + + cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) + ( 0 0 -1 ) ( 0.2500000 ) + ( -1 0 0 ) ( 0.2500000 ) + + cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) + ( 0 0 1 ) ( 0.2500000 ) + ( 0 -1 1 ) ( 0.2500000 ) + + cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) + ( -1 1 0 ) ( 0.2500000 ) + ( 0 1 -1 ) ( 0.2500000 ) + + cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] + + cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) + ( 0 -1 1 ) ( 0.2500000 ) + ( -1 0 1 ) ( 0.2500000 ) + + cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) + ( 1 0 0 ) ( 0.2500000 ) + ( 1 0 -1 ) ( 0.2500000 ) + + cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) + ( -1 0 0 ) ( 0.2500000 ) + ( 0 -1 0 ) ( 0.2500000 ) + + cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) + + + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) + ( 0 1 -1 ) ( 0.2500000 ) + ( 0 1 0 ) ( 0.2500000 ) + + cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) + + + point group O_h (m-3m) + there are 10 classes + the character table: + + E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d +A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 +A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00 +E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00 +T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00 +T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00 +A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 +A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 +E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00 +T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00 +T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + identity + 8C3 17 19 20 18 24 21 22 23 + 120 deg rotation - cart. axis [-1,-1,-1] + 3C2 2 4 3 + 180 deg rotation - cart. axis [0,0,1] + 6C4 7 8 15 16 12 11 + 90 deg rotation - cart. axis [0,0,-1] + 6C2' 5 6 14 13 10 9 + 180 deg rotation - cart. axis [1,1,0] + i 25 + inversion + 8S6 41 43 44 42 48 45 46 47 + inv. 120 deg rotation - cart. axis [-1,-1,-1] + 3s_h 26 28 27 + inv. 180 deg rotation - cart. axis [0,0,1] + 6S4 31 32 39 40 36 35 + inv. 90 deg rotation - cart. axis [0,0,-1] + 6s_d 29 30 38 37 34 33 + inv. 180 deg rotation - cart. axis [1,1,0] + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( -0.2500000 0.7500000 -0.2500000 ) + + number of k points= 16 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0740741 + k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 + k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370 + k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 + k( 6) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.2222222 + k( 7) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.2222222 + k( 8) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.2222222 + k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 + k( 10) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556 + k( 11) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.2222222 + k( 12) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.1111111 + k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0277778 + k( 14) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.2222222 + k( 15) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.2222222 + k( 16) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.1111111 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0740741 + k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 + k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0370370 + k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 + k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 + k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.2222222 + k( 8) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.2222222 + k( 9) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.1111111 + k( 10) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 + k( 11) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.2222222 + k( 12) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.1111111 + k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 + k( 14) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 + k( 15) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.2222222 + k( 16) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.1111111 + + Dense grid: 1139 G-vectors FFT dimensions: ( 16, 16, 16) + + Dynamical RAM for wfc: 0.01 MB + + Dynamical RAM for wfc (w. buffer): 0.15 MB + + Dynamical RAM for str. fact: 0.02 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.08 MB + + Dynamical RAM for qrad: 0.83 MB + + Dynamical RAM for rho,v,vnew: 0.15 MB + + Dynamical RAM for rhoin: 0.05 MB + + Dynamical RAM for rho*nmix: 0.28 MB + + Dynamical RAM for G-vectors: 0.07 MB + + Dynamical RAM for h,s,v(r/c): 0.01 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.04 MB + + Dynamical RAM for hpsi: 0.04 MB + + Dynamical RAM for wfcinit/wfcrot: 0.04 MB + + Estimated static dynamical RAM per process > 1.81 MB + + Estimated max dynamical RAM per process > 1.90 MB + + Initial potential from superposition of free atoms + + starting charge 7.99877, renormalised to 8.00000 + Starting wfcs are 8 randomized atomic wfcs + + total cpu time spent up to now is 0.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 10.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 6.84E-04, avg # of iterations = 1.1 + + total cpu time spent up to now is 0.2 secs + + total energy = -16.84541931 Ry + Harris-Foulkes estimate = -16.85510490 Ry + estimated scf accuracy < 0.05437107 Ry + + iteration # 2 ecut= 10.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 6.80E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -16.84661411 Ry + Harris-Foulkes estimate = -16.84682418 Ry + estimated scf accuracy < 0.00295216 Ry + + iteration # 3 ecut= 10.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.69E-05, avg # of iterations = 1.4 + + total cpu time spent up to now is 0.2 secs + + total energy = -16.84682552 Ry + Harris-Foulkes estimate = -16.84682661 Ry + estimated scf accuracy < 0.00002196 Ry + + iteration # 4 ecut= 10.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.75E-07, avg # of iterations = 3.4 + + total cpu time spent up to now is 0.2 secs + + total energy = -16.84685717 Ry + Harris-Foulkes estimate = -16.84685818 Ry + estimated scf accuracy < 0.00000226 Ry + + iteration # 5 ecut= 10.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.82E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -16.84685746 Ry + Harris-Foulkes estimate = -16.84685764 Ry + estimated scf accuracy < 0.00000041 Ry + + iteration # 6 ecut= 10.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.14E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -16.84685750 Ry + Harris-Foulkes estimate = -16.84685750 Ry + estimated scf accuracy < 2.4E-09 Ry + + iteration # 7 ecut= 10.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.03E-11, avg # of iterations = 3.1 + + total cpu time spent up to now is 0.3 secs + + total energy = -16.84685750 Ry + Harris-Foulkes estimate = -16.84685750 Ry + estimated scf accuracy < 2.6E-11 Ry + + iteration # 8 ecut= 10.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.31E-13, avg # of iterations = 3.2 + + total cpu time spent up to now is 0.3 secs + + total energy = -16.84685750 Ry + Harris-Foulkes estimate = -16.84685750 Ry + estimated scf accuracy < 1.4E-10 Ry + + iteration # 9 ecut= 10.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.31E-13, avg # of iterations = 2.2 + + total cpu time spent up to now is 0.4 secs + + total energy = -16.84685750 Ry + Harris-Foulkes estimate = -16.84685750 Ry + estimated scf accuracy < 9.8E-13 Ry + + iteration # 10 ecut= 10.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-13, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.4 secs + + total energy = -16.84685750 Ry + Harris-Foulkes estimate = -16.84685750 Ry + estimated scf accuracy < 2.2E-13 Ry + + iteration # 11 ecut= 10.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-13, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.4 secs + + total energy = -16.84685750 Ry + Harris-Foulkes estimate = -16.84685750 Ry + estimated scf accuracy < 1.6E-14 Ry + + iteration # 12 ecut= 10.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-13, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.4 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev): + + -5.5374 6.2555 6.2555 6.2555 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1667 0.1667-0.1667 ( 150 PWs) bands (ev): + + -5.2191 3.9275 5.7877 5.7877 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3333 0.3333-0.3333 ( 144 PWs) bands (ev): + + -4.1624 0.9880 5.2272 5.2272 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000-0.5000 0.5000 ( 138 PWs) bands (ev): + + -3.2109 -0.6179 5.0214 5.0214 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.3333 0.0000 ( 149 PWs) bands (ev): + + -5.0859 4.3356 5.0403 5.0403 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1667 0.5000-0.1667 ( 143 PWs) bands (ev): + + -4.2380 1.9278 4.2767 4.4768 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.6667-0.3333 0.6667 ( 146 PWs) bands (ev): + + -3.0552 -0.2587 3.5041 4.4406 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000-0.1667 0.5000 ( 145 PWs) bands (ev): + + -3.4358 0.3442 3.2243 4.9228 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3333 0.0000 0.3333 ( 143 PWs) bands (ev): + + -4.5954 2.6523 3.8290 5.6690 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.6667 0.0000 ( 141 PWs) bands (ev): + + -3.6069 1.4017 3.7993 3.7993 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8333-0.1667 0.8333 ( 139 PWs) bands (ev): + + -2.4544 -0.1222 2.5976 3.6587 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.6667-0.0000 0.6667 ( 142 PWs) bands (ev): + + -2.2382 -0.3741 1.8156 4.1033 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev): + + -1.4161 -1.4161 3.3559 3.3559 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.6667-0.3333 1.0000 ( 143 PWs) bands (ev): + + -3.2517 0.7693 2.6674 3.9342 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000-0.1667 0.8333 ( 142 PWs) bands (ev): + + -2.2527 -0.4348 2.2406 3.4622 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3333-1.0000 0.0000 ( 140 PWs) bands (ev): + + -1.2506 -1.2506 2.5798 2.5798 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 6.2555 + +! total energy = -16.84685750 Ry + Harris-Foulkes estimate = -16.84685750 Ry + estimated scf accuracy < 1.6E-15 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = 5.05418700 Ry + hartree contribution = 1.07224823 Ry + xc contribution = -6.17563755 Ry + ewald contribution = -16.79765518 Ry + + convergence has been achieved in 12 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 + atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 + The non-local contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The ionic contribution to forces + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 + The local contribution to forces + atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -67.23 + -0.00045702 -0.00000000 -0.00000000 -67.23 -0.00 -0.00 + -0.00000000 -0.00045702 0.00000000 -0.00 -67.23 0.00 + -0.00000000 0.00000000 -0.00045702 -0.00 0.00 -67.23 + + kinetic stress (kbar) 2201.90 0.00 -0.00 + 0.00 2201.90 -0.00 + -0.00 -0.00 2201.90 + + local stress (kbar) -110.54 -0.00 0.00 + -0.00 -110.54 -0.00 + 0.00 -0.00 -110.54 + + nonloc. stress (kbar) 1645.35 0.00 -0.00 + 0.00 1645.35 -0.00 + -0.00 -0.00 1645.35 + + hartree stress (kbar) 194.61 0.00 0.00 + 0.00 194.61 -0.00 + 0.00 -0.00 194.61 + + exc-cor stress (kbar) -169.47 0.00 0.00 + 0.00 -169.47 -0.00 + 0.00 -0.00 -169.47 + + corecor stress (kbar) -780.35 0.00 -0.00 + 0.00 -780.35 0.00 + -0.00 0.00 -780.35 + + ewald stress (kbar) -3048.73 -0.00 -0.00 + -0.00 -3048.73 -0.00 + -0.00 -0.00 -3048.73 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + london stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D3 stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + + Writing output data file si.save/ + + init_run : 0.05s CPU 0.04s WALL ( 1 calls) + electrons : 0.47s CPU 0.29s WALL ( 1 calls) + forces : 0.02s CPU 0.01s WALL ( 1 calls) + stress : 0.08s CPU 0.04s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.02s CPU 0.01s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 16 calls) + wfcinit:wfcr : 0.02s CPU 0.01s WALL ( 16 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.02s CPU 0.02s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.36s CPU 0.23s WALL ( 13 calls) + sum_band : 0.07s CPU 0.04s WALL ( 13 calls) + v_of_rho : 0.04s CPU 0.02s WALL ( 13 calls) + v_h : 0.00s CPU 0.00s WALL ( 13 calls) + v_xc : 0.05s CPU 0.03s WALL ( 15 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 13 calls) + + Called by c_bands: + init_us_2 : 0.04s CPU 0.02s WALL ( 464 calls) + cegterg : 0.30s CPU 0.19s WALL ( 208 calls) + + Called by sum_band: + + Called by *egterg: + h_psi : 0.20s CPU 0.12s WALL ( 618 calls) + g_psi : 0.00s CPU 0.00s WALL ( 394 calls) + cdiaghg : 0.09s CPU 0.06s WALL ( 586 calls) + cegterg:over : 0.01s CPU 0.00s WALL ( 394 calls) + cegterg:upda : 0.00s CPU 0.00s WALL ( 394 calls) + cegterg:last : 0.00s CPU 0.00s WALL ( 214 calls) + + Called by h_psi: + h_psi:pot : 0.20s CPU 0.12s WALL ( 618 calls) + h_psi:calbec : 0.01s CPU 0.01s WALL ( 618 calls) + vloc_psi : 0.17s CPU 0.10s WALL ( 618 calls) + add_vuspsi : 0.02s CPU 0.01s WALL ( 618 calls) + + General routines + calbec : 0.02s CPU 0.01s WALL ( 698 calls) + fft : 0.01s CPU 0.00s WALL ( 155 calls) + ffts : 0.00s CPU 0.00s WALL ( 13 calls) + fftw : 0.17s CPU 0.10s WALL ( 5508 calls) + + Parallel routines + + PWSCF : 0.78s CPU 0.48s WALL + + + This run was terminated on: 11:16:59 29Aug2018 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/test-suite/epw_mob_ibte_sym/epw1.in b/test-suite/epw_mob_ibte_sym/epw1.in new file mode 100644 index 000000000..29f564fcc --- /dev/null +++ b/test-suite/epw_mob_ibte_sym/epw1.in @@ -0,0 +1,69 @@ +-- +&inputepw + prefix = 'si' + amass(1) = 28.0855 + outdir = './' + + iverbosity = 0 + + elph = .true. + kmaps = .false. + epbwrite = .true. + epbread = .false. + epwwrite = .true. + epwread = .false. + + etf_mem = 1 + vme = .false. + + lifc = .true. + asr_typ = 'crystal' + + nbndsub = 8 + nbndskip = 0 + + wannierize = .true. + 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 = 2.0 ! eV + eptemp = 1 ! K + degaussw = 0.1 ! eV + + dvscf_dir = './save/' + + band_plot = .true. + filkf = './LGX.txt' + filqf = './LGX.txt' + + nk1 = 6 + nk2 = 6 + nk3 = 6 + + nq1 = 2 + nq2 = 2 + nq3 = 2 + / + 3 cartesian + 0.000000000 0.000000000 0.000000000 + 0.500000000 -0.500000000 0.500000000 + 0.000000000 -1.000000000 0.000000000 diff --git a/test-suite/epw_mob_ibte_sym/epw2.in b/test-suite/epw_mob_ibte_sym/epw2.in new file mode 100644 index 000000000..6ec0cbc77 --- /dev/null +++ b/test-suite/epw_mob_ibte_sym/epw2.in @@ -0,0 +1,96 @@ +-- +&inputepw + prefix = 'si' + amass(1) = 28.0855 + outdir = './' + + iverbosity = 0 + + elph = .true. + kmaps = .true. + epbwrite = .false. + epbread = .false. + epwwrite = .false. + epwread = .true. + + scattering = .true. + scattering_serta = .true. + int_mob = .true. + carrier = .true. + ncarrier = 1E13 + mp_mesh_k = .true. + iterative_bte = .true. + epmatkqread = .false. + mob_maxiter = 3 + broyden_beta= 1.0 + + vme = .false. + + scissor = 0.7 + nstemp = 2 + tempsmin = 400 + tempsmax = 500 + + restart = .true. + restart_freq = 50 + selecqread = .false. + + lifc = .true. + asr_typ = 'crystal' + + etf_mem = 1 + + nbndsub = 8 + nbndskip = 0 + + 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' + wdata(13) = 'write_hr = .true.' + wdata(14) = 'write_rmn = .true.' + + elecselfen = .false. + phonselfen = .false. + a2f = .false. + + fsthick = 4.0 + eptemp = 1 ! K + degaussw = 0.1 ! eV + + dvscf_dir = './save/' + + nkf1 = 7 + nkf2 = 7 + nkf3 = 7 + + nqf1 = 7 + nqf2 = 7 + nqf3 = 7 + + nk1 = 6 + nk2 = 6 + nk3 = 6 + + nq1 = 2 + nq2 = 2 + nq3 = 2 + / + 3 cartesian + 0.000000000 0.000000000 0.000000000 + 0.500000000 -0.500000000 0.500000000 + 0.000000000 -1.000000000 0.000000000 diff --git a/test-suite/epw_mob_ibte/epw4.in b/test-suite/epw_mob_ibte_sym/epw3.in similarity index 95% rename from test-suite/epw_mob_ibte/epw4.in rename to test-suite/epw_mob_ibte_sym/epw3.in index 07f67d49f..7f09c8db6 100644 --- a/test-suite/epw_mob_ibte/epw4.in +++ b/test-suite/epw_mob_ibte_sym/epw3.in @@ -17,9 +17,11 @@ scattering_serta = .true. int_mob = .true. carrier = .true. - ncarrier = 1E13 + ncarrier = -1E13 mp_mesh_k = .true. iterative_bte = .true. + epmatkqread = .true. + mob_maxiter = 4 broyden_beta= 1.0 vme = .false. @@ -29,7 +31,7 @@ tempsmin = 400 tempsmax = 500 - restart = .false. + restart = .true. restart_freq = 50 lifc = .true. diff --git a/test-suite/epw_mob_ibte_sym/nscf.in b/test-suite/epw_mob_ibte_sym/nscf.in new file mode 100644 index 000000000..698f9b82a --- /dev/null +++ b/test-suite/epw_mob_ibte_sym/nscf.in @@ -0,0 +1,245 @@ + &control + calculation = 'nscf' + prefix = 'si' + restart_mode = 'from_scratch' + wf_collect = .true. + pseudo_dir = './' + outdir = './' + / + &system + ibrav = 2 + celldm(1) = 10.262 + nat = 2 + ntyp = 1 + ecutwfc = 10 + nbnd = 10 + / + &electrons + diagonalization = 'cg' + mixing_beta = 0.7 + conv_thr = 1.0d-13 + / +ATOMIC_SPECIES + Si 28.0855 Si_r.upf +ATOMIC_POSITIONS alat + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS crystal +216 +0.0 0.0 0.0 0.00462962962963 +0.0 0.0 0.166666666667 0.00462962962963 +0.0 0.0 0.333333333333 0.00462962962963 +0.0 0.0 0.5 0.00462962962963 +0.0 0.0 0.666666666667 0.00462962962963 +0.0 0.0 0.833333333333 0.00462962962963 +0.0 0.166666666667 0.0 0.00462962962963 +0.0 0.166666666667 0.166666666667 0.00462962962963 +0.0 0.166666666667 0.333333333333 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a/test-suite/epw_mob_ibte_sym/ph.in b/test-suite/epw_mob_ibte_sym/ph.in new file mode 100644 index 000000000..be32cc117 --- /dev/null +++ b/test-suite/epw_mob_ibte_sym/ph.in @@ -0,0 +1,13 @@ +-- +&inputph + prefix = 'si', + epsil = .false., + outdir = './' + fildyn = 'si.dyn', + ldisp = .true. + fildvscf = 'dvscf' + nq1=2, + nq2=2, + nq3=2, + tr2_ph = 1.0d-14, + / diff --git a/test-suite/epw_mob_ibte_sym/pp.in b/test-suite/epw_mob_ibte_sym/pp.in new file mode 100644 index 000000000..d58123204 --- /dev/null +++ b/test-suite/epw_mob_ibte_sym/pp.in @@ -0,0 +1 @@ +si diff --git a/test-suite/epw_mob_ibte_sym/q2r.in b/test-suite/epw_mob_ibte_sym/q2r.in new file mode 100644 index 000000000..94dae89ec --- /dev/null +++ b/test-suite/epw_mob_ibte_sym/q2r.in @@ -0,0 +1 @@ +&input fildyn='si.dyn', zasr='crystal', flfrc='si.fc' / diff --git a/test-suite/epw_mob_ibte_sym/scf.in b/test-suite/epw_mob_ibte_sym/scf.in new file mode 100644 index 000000000..723a0ba04 --- /dev/null +++ b/test-suite/epw_mob_ibte_sym/scf.in @@ -0,0 +1,31 @@ + &control + calculation = 'scf' + prefix = 'si' + restart_mode = 'from_scratch' + wf_collect = .true. + pseudo_dir = './' + outdir = './' + tprnfor = .true. + tstress = .true. + verbosity = 'high' + / + &system + ibrav = 2 + celldm(1) = 10.262 + nat = 2 + ntyp = 1 + ecutwfc = 10 + / + &electrons + diagonalization = 'david' + mixing_beta = 0.7 + conv_thr = 1.0d-14 + / +ATOMIC_SPECIES + Si 28.0855 Si_r.upf +ATOMIC_POSITIONS alat + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS automatic +6 6 6 0 0 0 + diff --git a/test-suite/jobconfig b/test-suite/jobconfig index a2de4092a..9258c814f 100644 --- a/test-suite/jobconfig +++ b/test-suite/jobconfig @@ -88,7 +88,11 @@ inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('q2r.in', '4'), ('scf.in', '1'), [epw_mob_ibte/] 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') + +[epw_mob_ibte_sym/] +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') [tddfpt_CH4/] program = TDDFPT