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Hall mobility and improvements 

The following items are implemented:
1) Optimal Wigner-Seitz construction. See Appendix A of arXiv [link_to_be_added] and in particular Eq. A3.
In particular the dimension of the Wigner-Seitz weights for the electron-phonon grid is reduced (ndegen_g).

2) Addition of a new way to construct the fine interpolation k-point grid based on the fstick window.
At no point one need the entire homogeneous grids, thus prevening memory issues.
The new subroutine is called loadkmesh_fst and can be called using the input variable etf_mem == 3
since it reduce the memory needed in case of ultra dense fine grids (e.g. 1000^3 grids).
Note 1: the fine grid is also computed on the fly and never fully stored in memory, see the xqf_otf subroutine.
Note 2: the kpoint_grid_fst routine is parallelized compared with kpoint_grid_epw which is not.

3) Addition of mode-resolved scattering rate which can be triggered by using iverbosity == 3
See io_transport.f90

4) Additon of quadrupole tensor while doing the interpolation. The quadrupole tensor has to be provided by the
user via a file named "quadrupole.fmt" for the moment as QE cannot compute quadrupole.
See rigid_epw.f90 routine.
Fitting can be used to approximate the quadrupoles, see ArXiv [link_to_be_added] Eq. 40 and Fig. 23.

5) Addition of Hall mobility and Hall factor.
See transport_iter.f90 and bfield.90
New input variables: bfieldx, bfieldy, bfieldz in Tesla

6) Addition of 2D treatment following Sohier's method. See system_2d input variable.
All additions should be fine and correct but are not yet extensively tested.
Note: 2D should not yet be considered officially supported and there are no 2D tests. Still in developement.
This commit is contained in:
Samuel Ponce 2021-05-10 18:35:34 +02:00
parent 96cdd5ac6a
commit be0f6e5f97
40 changed files with 26986 additions and 642 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
EPW/src/Makefile
View File

@ -45,6 +45,7 @@ supercond.o \
supercond_iso.o \
supercond_aniso.o \
grid.o \
bfield.o \
rotate.o \
transport.o \
transport_iter.o \

5
EPW/src/bcast_epw_input.f90
View File

@ -52,7 +52,7 @@
assume_metal, wannier_plot_scale, reduce_unk, &
wannier_plot_supercell, wannier_plot_radius, &
fixsym, epw_no_t_rev, epw_tr, epw_nosym, epw_noinv, &
epw_crysym
epw_crysym, bfieldx, bfieldy, bfieldz
USE elph2, ONLY : elph
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
@ -239,6 +239,9 @@
CALL mp_bcast(scdm_sigma , meta_ionode_id, world_comm)
CALL mp_bcast(wannier_plot_radius, meta_ionode_id, world_comm)
CALL mp_bcast(wannier_plot_scale, meta_ionode_id, world_comm)
CALL mp_bcast(bfieldx , meta_ionode_id, world_comm)
CALL mp_bcast(bfieldy , meta_ionode_id, world_comm)
CALL mp_bcast(bfieldz , meta_ionode_id, world_comm)
!
! characters
!

1373
EPW/src/bfield.f90 Normal file
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File diff suppressed because it is too large Load Diff

17
EPW/src/bloch2wan.f90
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@ -478,7 +478,7 @@
USE kinds, ONLY : DP
USE cell_base, ONLY : at, bg, alat
USE ions_base, ONLY : nat, tau
USE elph2, ONLY : rdw, epsi, zstar
USE elph2, ONLY : rdw, epsi, zstar, qrpl
USE epwcom, ONLY : lpolar, nqc1, nqc2, nqc3
USE io_var, ONLY : iudecaydyn
USE constants_epw, ONLY : bohr2ang, twopi, ci, czero
@ -518,7 +518,7 @@
!! $$ e^{-i\mathbf{r}\cdot\mathbf{k}} $$
!
! subtract the long-range term from D(q)
IF (lpolar) THEN
IF (lpolar .OR. qrpl) THEN
DO ik = 1, nq
!xk has to be in cart. coord.
CALL rgd_blk(nqc1, nqc2, nqc3, nat, dynq(:, :, ik), xk(:, ik), tau, epsi, zstar, -1.d0)
@ -724,19 +724,6 @@
OPEN(iubvec, FILE = tempfile, ACTION = 'read', IOSTAT = ios)
IF (ios /= 0) THEN
!
! HL 11/2020: The part below is commented since it makes sense to stop the calculation
! in case that there is no *.bvec file with vme = .true. .
!
! !
! ! if it doesn't exist, then we just set the bvec and wb to zero
! !
! nnb = 1
! ALLOCATE(bvec(3, nnb, nkstot), STAT = ierr)
! IF (ierr /= 0) CALL errore('vmebloch2wan', 'Error allocating bvec', 1)
! ALLOCATE(wb(nnb), STAT = ierr)
! IF (ierr /= 0) CALL errore('vmebloch2wan', 'Error allocating wb', 1)
! bvec = zero
! wb = zero
CALL errore ('vmebloch2wan','You selected vme =.true. but error opening' // tempfile, 1)
ELSE
READ(iubvec,*) tempfile

52
EPW/src/elph2.f90
View File

@ -18,7 +18,8 @@
!
LOGICAL :: &!
elph, &! Perform electron-phonon interpolation
adapt_smearing ! Adaptative smearing
adapt_smearing, &! Adaptative smearing
qrpl ! If true use quadrupole during interpolation
LOGICAL, ALLOCATABLE :: &!
lwin(:, :), &! identify bands within outer energy windows (when disentanglement is used)
lwinq(:, :), &! Excluded bands
@ -51,7 +52,9 @@
ig_s, &! First G index within each core in case of G parallelization
ig_e, &! Last G index within each core in case of G parallelization
num_wannier_plot, &! Number of Wannier functions to plot
ng0vec ! number of inequivalent such translations (125)
ng0vec, &! Number of inequivalent such translations (125)
nkpt_bzfst, &! Number of full BZ points within the extended fsthick * 1.2
nkpt_bztau_max ! In the case of B-field, max nb of kpt with non-zero inv_tau in full BZ for all temperature
INTEGER, ALLOCATABLE :: &!
igk(:), &! Index for k+G vector
igkq(:), &! Index for k+q+G vector
@ -66,6 +69,16 @@
mapg(:,:,:), &! Map between FFT grid and G-vector index
wanplotlist(:), &! List of Wannier functions to plot
bztoibz(:), &! BZ to IBZ map
map_fst(:), &! Maps the k-point number from the full BZ with the k-point number of the subset within the fsthick.
nkpt_ibztau(:), &! In case of B-field, number of kpoints with non-zero inv_tau
kpt_ibztau2ibz(:, :), &! In case of B-field, mapping index of the kpoints with non-zero inv_ta
kpt_bztau2bz(:, :), &! In case of B-field, inverse mapping between BZ index and reordered BZ index with non-zero inv_tau
kpt_ibztau2bz(:, :, :), &! In case of B-field, inverse mapping between BZ index and reordered BZ index with non-zero inv_tau;
! the shape here is different: take as input a IBZ index and the id of asymmetry operation
kpt_bz2bztau(:, :), &! In case of B-field, mapping between BZ index and reordered BZ index with non-zero inv_tau
nsym_sp(:), &! In case of B-field, for the special points among the non-zero inv_tau points, give the number of
! points which leaves the k-point unchanged by symmetry.
ind_map(:, :), &! In case of B-field, for non-zero inv_tau points, give the k and k+q mapping.
s_bztoibz(:) ! Symmetry operation map for BZ to IBZ. This could be a INTEGER(KIND = 2) but does not work on all compilers
REAL(KIND = DP) :: &!
efnew, &! Fermi level on the fine grid. Added globaly for efficiency reason
@ -100,15 +113,17 @@
sigmai_all(:, :, :), &! Imaginary part of the electron-phonon self-energy
sigmai_mode(:, :, :, :), &! Mode resolved imaginary electron self-energy
zi_all(:, :, :), &! Z renormalization factor
eta(:, :, :), &! Adaptative smearing
esigmar_all(:, :, :, :), &! energy of the real self-energy
esigmai_all(:, :, :, :), &! energy of the imaginary self-energy
jdos(:), &! j-DOS
spectra(:, :, :, :, :, :), &! dipole absorption spectra, polarizations, nomega, nsmear, dme/vme, absorption/emission
zstar(:, :, :), &! Born effective charges
epsi(:, :), &! dielectric tensor
inv_tau_all(:, :, :), &! scattering rate
inv_tau_allcb(:, :, :), &! Second scattering rate (for both)
eta(:, :, :), &! Adaptative smearing
esigmar_all(:, :, :, :), &! energy of the real self-energy
esigmai_all(:, :, :, :), &! energy of the imaginary self-energy
jdos(:), &! j-DOS
spectra(:, :, :, :, :, :), &! dipole absorption spectra, polarizations, nomega, nsmear, dme/vme, absorption/emission
zstar(:, :, :), &! Born effective charges
epsi(:, :), &! dielectric tensor
inv_tau_all(:, :, :), &! scattering rate
inv_tau_allcb(:, :, :), &! Conduction band scattering rate
inv_tau_all_mode(:, :, :, :), &! mode resolved scattering rate
inv_tau_allcb_mode(:, :, :, :), &! mode resolved conduction band scattering rate
zi_allvb(:, :, :), &! Z-factor in scattering rate
zi_allcb(:, :, :), &! Second Z-factor in scattering rate (for both VB and CB calculations)
ifc(:,:,:,:,:,:,:), &! Interatomic force constant in real space
@ -119,7 +134,20 @@
gtemp(:), &! Temperature used globally (units of Ry)
mobilityh_save(:), &! Error in the hole mobility
mobilityel_save(:), &! Error in the electron mobility
xkf_bz(:, :) ! Homogeneous k-point list on the full
xkf_fst(:, :), &! Coordinate of the k-points on the IBZ within the fsthick
wkf_fst(:), &! Weights of the k-points on the IBZ within the fsthick
vkk_all(:, :, :), &! Velocity among all cores
carrier_density(:), &! Carrier density for each temperature
etf_all_b(:, :, :), &! In case of B-field, eigenenergies for non-zero inv_tau k-points on full BZ
vkk_all_b(:, :, :, :), &! In case of B-field, velocities for non-zero inv_tau k-points on full BZ
wkf_all_b(:), &! In case of B-field, k-point weights for non-zero inv_tau k-points on full BZ
f_serta_b(:, :, :, :), &! In case of B-field, SERTA population for non-zero inv_tau k-points on full BZ
f_in_b(:, :, :, :), &! In case of B-field, in population for IBTE for non-zero inv_tau k-points on full BZ
f_out_b(:, :, :, :), &! In case of B-field, out population for IBTE for non-zero inv_tau k-points on full BZ
inv_tau_b(:, :, :), &! In case of B-field, scattering rate for non-zero inv_tau k-points on full BZ
df_in_b(:, :, :, :, :), &! In case of B-field, derivative of f wrt k for non-zero inv_tau k-points on full BZ
xkf_bz(:, :), &! In case of B-field, homogeneous k-point list on the full BZ for etf_mem /= 3
Qmat(:, :, :, :) ! Quadrupole tensor
COMPLEX(KIND = DP), ALLOCATABLE :: &
el_ph_mat(:, :, :, :), &! e-p matrix (nbnd, nbnd, nks, 3*nat)
cu(:, :, :), &! rot matrix for wannier interpolation of k point, coarse mesh (nbnd*nbnd*nkstot)

71
EPW/src/elphon_shuffle_wrap.f90
View File

@ -17,6 +17,8 @@
!! on the coarse mesh and then passes the data off to [[ephwann_shuffle]]
!! to perform the interpolation.
!!
!! SP - Apr 2021 - Addition of quadrupoles
!!
!-----------------------------------------------------------------------
!
USE kinds, ONLY : DP
@ -36,7 +38,7 @@
USE eqv, ONLY : vlocq, dmuxc
USE ions_base, ONLY : nat, nsp, tau, ityp, amass
USE control_flags, ONLY : iverbosity
USE io_var, ONLY : iuepb, iuqpeig, crystal, iunpattern
USE io_var, ONLY : iuepb, iuqpeig, crystal, iunpattern, iuquad
USE pwcom, ONLY : nks, nbnd, nkstot, nelec
USE cell_base, ONLY : at, bg, alat, omega, tpiba
USE symm_base, ONLY : irt, s, nsym, ft, sname, invs, s_axis_to_cart, &
@ -48,12 +50,12 @@
USE lr_symm_base, ONLY : minus_q, rtau, gi, gimq, irotmq, nsymq, invsymq
USE epwcom, ONLY : epbread, epbwrite, epwread, lifc, etf_mem, vme, &
nbndsub, iswitch, kmaps, eig_read, dvscf_dir, &
nkc1, nkc2, nkc3, nqc1, nqc2, nqc3, lpolar, system_2d, &
fixsym, epw_noinv
nkc1, nkc2, nkc3, nqc1, nqc2, nqc3, lpolar, &
fixsym, epw_noinv, system_2d
USE elph2, ONLY : epmatq, dynq, et_ks, xkq, ifc, umat, umat_all, veff,&
zstar, epsi, cu, cuq, lwin, lwinq, bmat, nbndep, &
ngxx, exband, wscache, area, ngxxf, ng0vec, shift, &
gmap, g0vec_all_r
gmap, g0vec_all_r, Qmat, qrpl
USE klist_epw, ONLY : et_loc, et_all
USE constants_epw, ONLY : ryd2ev, zero, two, czero, eps6, eps8
USE fft_base, ONLY : dfftp
@ -87,6 +89,8 @@
!! Name of the directory
CHARACTER(LEN = 256) :: filename
!! Name of the file
CHARACTER(LEN = 256) :: dummy
!! Dummy character reading
CHARACTER(LEN = 4) :: filelab
!! Append the number of the core that works on that file
CHARACTER(LEN = 80) :: line
@ -158,6 +162,10 @@
!! Polarization index
INTEGER :: ierr
!! Error index when reading/writing a file
INTEGER :: na
!! Atom index
INTEGER :: idir
!! Cartesian direction
!INTEGER :: iunpun
!! Unit of the file
INTEGER, ALLOCATABLE :: gmapsym(:, :)
@ -186,6 +194,8 @@
!! Absolute value of xqc_irr
REAL(KIND = DP) :: sumr(2, 3, nat, 3)
!! Sum to impose the ASR
REAL(KIND = DP) :: Qxx, Qyy, Qzz, Qyz, Qxz, Qxy
!! Specific quadrupole value read from file.
REAL(KIND = DP), ALLOCATABLE :: xqc_irr(:, :)
!! The qpoints in the irr wedge
REAL(KIND = DP), ALLOCATABLE :: xqc(:, :)
@ -374,7 +384,54 @@
ENDIF
ENDIF ! epwread
!
IF (system_2d) area = omega * alat / bg(3, 3)
! If quadrupole file exist, read it
IF (mpime == ionode_id) THEN
INQUIRE(FILE = 'quadrupole.fmt', EXIST = exst)
ENDIF
CALL mp_bcast(exst, ionode_id, world_comm)
!
qrpl = .FALSE.
ALLOCATE(Qmat(nat, 3, 3, 3), STAT = ierr)
IF (ierr /= 0) CALL errore('elphon_shuffle_wrap', 'Error allocating Qmat', 1)
Qmat(:, :, :, :) = zero
IF (exst) THEN
qrpl = .TRUE.
IF (mpime == ionode_id) THEN
OPEN(UNIT = iuquad, FILE = 'quadrupole.fmt', STATUS = 'old', IOSTAT = ios)
READ(iuquad, *) dummy
DO i = 1, 3 * nat
READ(iuquad, *) na, idir, Qxx, Qyy, Qzz, Qyz, Qxz, Qxy
Qmat(na, idir, 1, 1) = Qxx
Qmat(na, idir, 2, 2) = Qyy
Qmat(na, idir, 3, 3) = Qzz
Qmat(na, idir, 2, 3) = Qyz
Qmat(na, idir, 3, 2) = Qyz
Qmat(na, idir, 1, 3) = Qxz
Qmat(na, idir, 3, 1) = Qxz
Qmat(na, idir, 1, 2) = Qxy
Qmat(na, idir, 2, 1) = Qxy
ENDDO
CLOSE(iuquad)
ENDIF ! mpime == ionode_id
CALL mp_bcast(Qmat, ionode_id, world_comm)
WRITE(stdout, '(a)') ' '
WRITE(stdout, '(a)') ' ------------------------------------ '
WRITE(stdout, '(a)') ' Quadrupole tensor is correctly read: '
WRITE(stdout, '(a)') ' ------------------------------------ '
WRITE(stdout, '(a)') ' atom dir Qxx Qyy Qzz Qyz Qxz Qxy'
DO na = 1, nat
WRITE(stdout, '(i8, a,6f10.5)' ) na, ' x ', Qmat(na, 1, 1, 1), Qmat(na, 1, 2, 2), Qmat(na, 1, 3, 3), &
Qmat(na, 1, 2, 3), Qmat(na, 1, 1, 3), Qmat(na, 1, 1, 2)
WRITE(stdout, '(i8, a,6f10.5)' ) na, ' y ', Qmat(na, 2, 1, 1), Qmat(na, 2, 2, 2), Qmat(na, 2, 3, 3), &
Qmat(na, 2, 2, 3), Qmat(na, 2, 1, 3), Qmat(na, 2, 1, 2)
WRITE(stdout, '(i8, a,6f10.5)' ) na, ' z ', Qmat(na, 3, 1, 1), Qmat(na, 3, 2, 2), Qmat(na, 3, 3, 3), &
Qmat(na, 3, 2, 3), Qmat(na, 3, 1, 3), Qmat(na, 3, 1, 2)
ENDDO
WRITE(stdout, '(a)') ' '
ENDIF ! exst
!
IF (system_2d) area = omega * bg(3, 3) / alat
IF (system_2d) WRITE(stdout, * ) ' Area is [Bohr^2] ', area
!
IF (lifc) THEN
ALLOCATE(ifc(nqc1, nqc2, nqc3, 3, 3, nat, nat), STAT = ierr)
@ -706,7 +763,7 @@
CALL loadumat(nbndep, nbndsub, nks, nkstot, xq, cu, cuq, lwin, lwinq, exband, w_centers)
!
! Calculate overlap U_k+q U_k^\dagger
IF (lpolar) CALL compute_umn_c(nbndep, nbndsub, nks, cu, cuq, bmat(:, :, :, nqc))
IF (lpolar .OR. qrpl) CALL compute_umn_c(nbndep, nbndsub, nks, cu, cuq, bmat(:, :, :, nqc))
!
! calculate the sandwiches
!
@ -756,7 +813,7 @@
CALL loadumat(nbndep, nbndsub, nks, nkstot, xq, cu, cuq, lwin, lwinq, exband, w_centers)
!
! Calculate overlap U_k+q U_k^\dagger
IF (lpolar) CALL compute_umn_c(nbndep, nbndsub, nks, cu, cuq, bmat(:, :, :, nqc))
IF (lpolar .OR. qrpl) CALL compute_umn_c(nbndep, nbndsub, nks, cu, cuq, bmat(:, :, :, nqc))
!
xq0 = -xq0
!

6
EPW/src/ephblochkq.f90
View File

@ -58,7 +58,7 @@ CONTAINS
!
INTEGER, INTENT (IN) :: iq, nrr_k, nrr_q, nrr_g
INTEGER, INTENT (IN) :: irvec_q(:,:), irvec_g(:,:)
INTEGER, INTENT (IN) :: ndegen_k(:,:,:), ndegen_q(:,:,:), ndegen_g(:,:,:,:)
INTEGER, INTENT (IN) :: ndegen_k(:,:,:), ndegen_q(:,:,:), ndegen_g(:,:,:)
REAL(KIND=dp), INTENT (INOUT) :: w2(3*nat)
COMPLEX(KIND=dp), INTENT (INOUT) :: uf ( nmodes, nmodes), epmatwef( nbndsub, nbndsub, nrr_k, nmodes)
REAL(KIND=dp), INTENT (IN) :: irvec_r(3,nrr_k)
@ -675,7 +675,7 @@ CONTAINS
!
INTEGER, INTENT (IN) :: iq, nrr_k, nrr_q, nrr_g
INTEGER, INTENT (IN) :: irvec_q(:,:), irvec_g(:,:)
INTEGER, INTENT (IN) :: ndegen_k(:,:,:), ndegen_q(:,:,:), ndegen_g(:,:,:,:)
INTEGER, INTENT (IN) :: ndegen_k(:,:,:), ndegen_q(:,:,:), ndegen_g(:,:,:)
REAL(KIND=dp), INTENT (INOUT) :: w2(3*nat)
COMPLEX(KIND=dp), INTENT (INOUT) :: uf ( nmodes, nmodes), epmatwef( nbndsub, nbndsub, nrr_k, nmodes)
REAL(KIND=dp), INTENT (IN) :: irvec_r(3,nrr_k)
@ -937,7 +937,7 @@ CONTAINS
REAL(KIND=dp), INTENT (INOUT) :: w2(3*nat)
INTEGER, INTENT (IN) :: irvec_q(:,:), irvec_g(:,:)
REAL(KIND=dp), ALLOCATABLE :: irvec_r(:,:)
INTEGER, INTENT (IN) :: ndegen_k(:,:,:), ndegen_q(:,:,:), ndegen_g(:,:,:,:)
INTEGER, INTENT (IN) :: ndegen_k(:,:,:), ndegen_q(:,:,:), ndegen_g(:,:,:)
COMPLEX(KIND=dp), INTENT (INOUT) :: uf ( nmodes, nmodes), epmatwef( nbndsub, nbndsub, nrr_k, nmodes)
INTEGER, INTENT (IN) :: dims
!! Dims is either nbndsub if use_ws or 1 if not

109
EPW/src/ephwann_shuffle.f90
View File

@ -55,7 +55,8 @@
inv_tau_allcb, zi_allcb, exband, gamma_v_all, &
esigmar_all, esigmai_all, lower_bnd, upper_bnd, &
a_all, a_all_ph, wscache, lambda_v_all, threshold, &
nktotf, gtemp, xkq, dos, nbndskip, nbndep
nktotf, gtemp, xkq, dos, nbndskip, nbndep, &
inv_tau_all_mode, inv_tau_allcb_mode, qrpl, Qmat
USE wan2bloch, ONLY : dmewan2bloch, hamwan2bloch, dynwan2bloch, &
ephwan2blochp, ephwan2bloch, vmewan2bloch, &
dynifc2blochf, vmewan2blochp
@ -66,7 +67,7 @@
USE io_eliashberg, ONLY : write_ephmat, count_kpoints, kmesh_fine, kqmap_fine,&
check_restart_ephwrite
USE transport, ONLY : transport_coeffs, scattering_rate_q
USE grid, ONLY : qwindow
USE grid, ONLY : qwindow, loadkmesh_fst, xqf_otf
USE printing, ONLY : print_gkk, plot_band, plot_fermisurface
USE io_epw, ONLY : rwepmatw, epw_read, epw_write
USE io_transport, ONLY : tau_read, iter_open, print_ibte, iter_merge
@ -142,6 +143,8 @@
!! Counter on coarse q-point grid
INTEGER :: iq_restart
!! Counter on coarse q-point grid
INTEGER :: qind
!! Index of q-point either on full q-grid or within qwindow
INTEGER :: ik
!! Counter on coarse k-point grid
INTEGER :: ikk
@ -209,7 +212,7 @@
!! Wigner-Seitz number of degenerescence (weights) for the electrons grid
INTEGER, ALLOCATABLE :: ndegen_q(:, :, :)
!! Wigner-Seitz weights for the phonon grid that depend on atomic positions $R + \tau(nb) - \tau(na)$
INTEGER, ALLOCATABLE :: ndegen_g(:, :, :, :)
INTEGER, ALLOCATABLE :: ndegen_g(:, :, :)
!! Wigner-Seitz weights for the electron-phonon grid that depend on
!! atomic positions $R - \tau(na)$
INTEGER, ALLOCATABLE :: selecq(:)
@ -336,6 +339,10 @@
WRITE(stdout, '(/,5x,a)' ) 'Computes the analytic long-range interaction for polar materials [lpolar]'
WRITE(stdout, '(5x,a)' ) ' '
ENDIF
IF (.NOT. lpolar .AND. qrpl) THEN
WRITE(stdout, '(/,5x,a)' ) 'Computes the analytic quadrupole long-range interaction for non-polar materials [Q1,Q2]'
WRITE(stdout, '(5x,a)' ) ' '
ENDIF
!
! Determine Wigner-Seitz points
!
@ -460,8 +467,9 @@
! Electron-Phonon vertex (Bloch el and Bloch ph -> Wannier el and Bloch ph)
!
! Open the prefix.epmatwe file
IF ((etf_mem == 1) .AND. ionode) THEN
IF ((etf_mem == 1 .OR. etf_mem == 3) .AND. ionode) THEN
lrepmatw = 2 * nbndsub * nbndsub * nrr_k * nmodes
filint = TRIM(prefix)//'.epmatwe'
CALL diropn(iunepmatwe, 'epmatwe', lrepmatw, exst)
ENDIF
!
@ -492,7 +500,7 @@
!
ENDDO
! Only the master node writes
IF ((etf_mem == 1) .AND. (ionode)) THEN
IF ((etf_mem == 1 .OR. etf_mem == 3) .AND. ionode) THEN
! direct write of epmatwe for this iq
CALL rwepmatw(epmatwe_mem, nbndsub, nrr_k, nmodes, iq, iunepmatwe, +1)
!
@ -501,7 +509,7 @@
ENDDO
WRITE(stdout, '(a)' ) ' '
!
IF (etf_mem == 1 .AND. ionode) CLOSE(iunepmatwe, STATUS = 'keep')
IF ((etf_mem == 1 .OR. etf_mem == 3) .AND. ionode) CLOSE(iunepmatwe, STATUS = 'keep')
!
! Electron-Phonon vertex (Wannier el and Bloch ph -> Wannier el and Wannier ph)
!
@ -553,17 +561,27 @@
! At this point, we will interpolate the Wannier rep to the Bloch rep
! for electrons, phonons and the ep-matrix
!
! Load the fine-grid q and k grids.
! nkqtotf is computed inside
CALL loadqmesh_serial
CALL loadkmesh_para
! Load the fine-grid q and k grids (nkqtotf is computed inside).
! The k-point mapping between BZ and IBZ is allocated and computed here as well bztoibz and s_bztoibz
! etf_mem == 3 is a special optimization level to deal with ultra dense fine homogeneous grids.
IF (etf_mem == 3) THEN
! The fine q-grid is not create (will be generated on the fly later)
! The fine k-grid consists of point within the fsthick window using k-point symmetry
CALL loadkmesh_fst(nrr_k, dims, irvec_k, ndegen_k, nelec)
nqtotf = nqf1 * nqf2 * nqf3
nqf = nqtotf
ELSE
CALL loadqmesh_serial()
CALL loadkmesh_para()
ALLOCATE(wf(nmodes, nqtotf), STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating wf', 1)
wf(:, :) = zero
ENDIF
! Defines the total number of k-points
nktotf = nkqtotf / 2
!
ALLOCATE(epmatwef(nbndsub, nbndsub, nrr_k, nmodes), STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating epmatwef', 1)
ALLOCATE(wf(nmodes, nqf), STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating wf', 1)
ALLOCATE(etf(nbndsub, nkqf), STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating etf', 1)
ALLOCATE(etf_ks(nbndsub, nkqf), STAT = ierr)
@ -583,7 +601,6 @@
ALLOCATE(isk_dummy(nkqf), STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating isk_dummy', 1)
epmatwef(:, :, :, :) = czero
wf(:, :) = zero
etf(:, :) = zero
etf_ks(:, :) = zero
epmatf(:, :, :) = czero
@ -595,7 +612,6 @@
isk_dummy(:) = 0
!
! Allocate velocity and dipole matrix elements after getting grid size
!
IF (vme) THEN
ALLOCATE(vmef(3, nbndsub, nbndsub, 2 * nkf), STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating vmef', 1)
@ -760,6 +776,7 @@
CALL fkbounds(nktotf, lower_bnd, upper_bnd)
!
! Re-order the k-point according to weather they are in or out of the fshick windows
! In the case of etf_mem == 3, we only have k-points within the fsthick (no need for re-ordering).
IF ((iterative_bte .OR. ephwrite) .AND. mp_mesh_k .AND. etf_mem < 3) THEN
CALL load_rebal
ENDIF
@ -784,7 +801,7 @@
!
! Open the ephmatwp file here
#if defined(__MPI)
IF (etf_mem == 1) then
IF (etf_mem == 1 .OR. etf_mem == 3) then
! Check for directory given by "outdir"
!
filint = TRIM(tmp_dir) // TRIM(prefix)//'.epmatwp'
@ -793,7 +810,7 @@
ENDIF
#else
lrepmatw = 2 * nbndsub * nbndsub * nrr_k * nmodes
filint = TRIM(tmp_dir) // TRIM(prefix)//'.epmatwp'
filint = TRIM(prefix)//'.epmatwp'
INQUIRE(IOLENGTH = direct_io_factor) dummy(1)
unf_recl = direct_io_factor * INT(lrepmatw, KIND = KIND(unf_recl))
IF (unf_recl <= 0) CALL errore('epw_write', 'wrong record length', 3)
@ -827,6 +844,14 @@
inv_tau_allcb(:, :, :) = zero
lrepmatw2_restart(:) = 0
lrepmatw5_restart(:) = 0
IF (iverbosity == 3) THEN
ALLOCATE(inv_tau_all_mode(nmodes, nbndfst, nktotf, nstemp), STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating inv_tau_all_mode', 1)
ALLOCATE(inv_tau_allcb_mode(nmodes, nbndfst, nktotf, nstemp), STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating inv_tau_allcb_mode', 1)
inv_tau_all_mode(:, :, :, :) = zero
inv_tau_allcb_mode(:, :, :, :) = zero
ENDIF
! We save matrix elements that are smaller than machine precision (1d-16).
! The sum of all the elements must be smaller than that
! nkf1 * nkf2 * nkf3 * nqf1 * nqf2 * nqf3 * (nbndfst) * (nbndfst)
@ -859,6 +884,12 @@
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating inv_tau_all', 1)
DEALLOCATE(inv_tau_allcb, STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating inv_tau_allcb', 1)
IF (iverbosity == 3) THEN
DEALLOCATE(inv_tau_all_mode, STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating inv_tau_all_mode', 1)
DEALLOCATE(inv_tau_allcb_mode, STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating inv_tau_allcb_mode', 1)
ENDIF
!
ELSE ! (iterative_bte .AND. epmatkqread)
IF (iterative_bte) THEN
@ -940,6 +971,12 @@
! Fine mesh set of g-matrices. It is large for memory storage
ALLOCATE(epf17(nbndfst, nbndfst, nmodes, nkf), STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating epf17', 1)
! We allocate the phonon frequency on the q-points within the window
IF (etf_mem == 3) THEN
ALLOCATE(wf(nmodes, totq), STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating wf', 1)
wf(:, :) = zero
ENDIF
IF (phonselfen) THEN
ALLOCATE(lambda_all(nmodes, totq, nsmear, nstemp), STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating lambda_all', 1)
@ -1158,6 +1195,11 @@
!
iq = selecq(iqq)
!
IF (etf_mem == 3) THEN
qind = iqq
ELSE
qind = iq
ENDIF
!
! In case of big calculation, show progression of iq (especially usefull when
! elecselfen = true as nothing happen during the calculation otherwise.
@ -1168,7 +1210,13 @@
ENDIF
ENDIF
!
xxq = xqf(:, iq)
! xqf has to be in crystal coordinate
IF (etf_mem == 3) THEN
! The q-point coordinate is generate on the fly for each q-point
CALL xqf_otf(iq, xxq)
ELSE
xxq = xqf(:, iq)
ENDIF
!
! ------------------------------------------------------
! dynamical matrix : Wannier -> Bloch
@ -1188,9 +1236,9 @@
! (omega on fine grid)
!
IF (w2(nu) > -eps8) THEN
wf(nu, iq) = DSQRT(ABS(w2(nu)))
wf(nu, qind) = DSQRT(ABS(w2(nu)))
ELSE
wf(nu, iq) = -DSQRT(ABS(w2(nu)))
wf(nu, qind) = -DSQRT(ABS(w2(nu)))
ENDIF
!
DO mu = 1, nmodes
@ -1211,7 +1259,7 @@
fermicount = 0
!
IF (lscreen) THEN
IF (scr_typ == 0) CALL rpa_epsilon(xxq, wf(:, iq), nmodes, epsi, eps_rpa)
IF (scr_typ == 0) CALL rpa_epsilon(xxq, wf(:, qind), nmodes, epsi, eps_rpa)
IF (scr_typ == 1) CALL tf_epsilon(xxq, nmodes, epsi, eps_rpa)
ENDIF
!
@ -1220,7 +1268,7 @@
! -------------------------------------------------------------
!
IF (adapt_smearing) THEN
CALL vmewan2blochp(xxq, nmodes, nrr_q, irvec_q, ndegen_q, uf, vmefp(:, :, :), wf(:, iq), rws, nrws)
CALL vmewan2blochp(xxq, nmodes, nrr_q, irvec_q, ndegen_q, uf, vmefp(:, :, :), wf(:, qind), rws, nrws)
ENDIF
!
! This is a loop over k blocks in the pool (size of the local k-set)
@ -1325,7 +1373,7 @@
!
IF (adapt_smearing) THEN
! Return the value of the adaptative broadening eta
CALL broadening(ik, ikk, ikq, wf(:, iq), vmefp, eta)
CALL broadening(ik, ikk, ikq, wf(:, qind), vmefp, eta)
!
ENDIF ! adapt_smearing
!
@ -1350,7 +1398,7 @@
!
ENDIF
!
IF (lpolar) THEN
IF (lpolar .OR. qrpl) THEN
!
CALL compute_umn_f(nbndsub, cufkk, cufkq, bmatf)
!
@ -1460,7 +1508,7 @@
ENDDO
ENDIF
!
IF (.NOT. iterative_bte) THEN
IF (.NOT. iterative_bte .AND. etf_mem < 3) THEN
CALL scattering_rate_q(iqq, iq, totq, ef0, efcb, first_cycle)
! Computes the SERTA mobility
IF (iqq == totq) CALL transport_coeffs(ef0, efcb)
@ -1468,7 +1516,7 @@
!
IF (iterative_bte) THEN
CALL start_clock('print_ibte')
CALL print_ibte(iqq, iq, totq, ef0, efcb, first_cycle, ind_tot, ind_totcb, &
CALL print_ibte(iqq, iq, totq, xxq, ef0, efcb, first_cycle, ind_tot, ind_totcb, &
lrepmatw2_restart, lrepmatw5_restart, ctype)
CALL stop_clock('print_ibte')
!
@ -1730,7 +1778,7 @@
!
ENDIF ! (iterative_bte .AND. epmatkqread)
!
IF ((iterative_bte .OR. ephwrite) .AND. mp_mesh_k) THEN
IF ((iterative_bte .OR. ephwrite) .AND. mp_mesh_k .AND. etf_mem < 3) THEN
DEALLOCATE(map_rebal, STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating map_rebal', 1)
DEALLOCATE(map_rebal_inv, STAT = ierr)
@ -1764,8 +1812,10 @@
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating zstar', 1)
DEALLOCATE(epmatwef, STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating epmatwef', 1)
DEALLOCATE(wf, STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating wf', 1)
IF (.NOT. epmatkqread) THEN
DEALLOCATE(wf, STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating wf', 1)
ENDIF
DEALLOCATE(etf, STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating etf', 1)
DEALLOCATE(etf_ks, STAT = ierr)
@ -1821,13 +1871,14 @@
DEALLOCATE(gtemp, STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating gtemp', 1)
ENDIF
!
DEALLOCATE(et_ks, STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating et_ks', 1)
IF (assume_metal) THEN
DEALLOCATE(dos, STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating dos', 1)
ENDIF
DEALLOCATE(Qmat, STAT = ierr)
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating Qmat', 1)
!
CALL stop_clock('ephwann')
!

5
EPW/src/ephwann_shuffle_mem.f90
View File

@ -201,7 +201,7 @@
!! Wigner-Seitz number of degenerescence (weights) for the electrons grid
INTEGER, ALLOCATABLE :: ndegen_q(:, :, :)
!! Wigner-Seitz weights for the phonon grid that depend on atomic positions $R + \tau(nb) - \tau(na)$
INTEGER, ALLOCATABLE :: ndegen_g(:, :, :, :)
INTEGER, ALLOCATABLE :: ndegen_g(:, :, :)
!! Wigner-Seitz weights for the electron-phonon grid that depend on
!! atomic positions $R - \tau(na)$
INTEGER, ALLOCATABLE :: selecq(:)
@ -439,6 +439,7 @@
! Open the prefix.epmatwe file
IF (ionode) THEN
lrepmatw = 2 * nbndsub * nbndsub * nrr_k * nmodes
filint = TRIM(prefix)//'.epmatwe'
CALL diropn(iunepmatwe, 'epmatwe', lrepmatw, exst)
ENDIF
!
@ -1366,7 +1367,7 @@
!
IF (iterative_bte) THEN
CALL start_clock('print_ibte')
CALL print_ibte(iqq, iq, totq, ef0, efcb, first_cycle, ind_tot, ind_totcb, &
CALL print_ibte(iqq, iq, totq, xxq, ef0, efcb, first_cycle, ind_tot, ind_totcb, &
lrepmatw2_restart, lrepmatw5_restart, ctype)
CALL stop_clock('print_ibte')
!

87
EPW/src/epw_readin.f90
View File

@ -18,6 +18,7 @@
!! @Note:
!! SP: Image parallelization added
!!
USE kinds, ONLY : DP
USE ions_base, ONLY : nat, ntyp => nsp
USE cell_base, ONLY : at
USE mp, ONLY : mp_bcast
@ -59,10 +60,11 @@
wannier_plot_supercell, wannier_plot_scale, reduce_unk, &
wannier_plot_radius, fermi_plot, &
fixsym, epw_no_t_rev, epw_tr, epw_nosym, epw_noinv, &
epw_crysym
epw_crysym, bfieldx, bfieldy, bfieldz
USE klist_epw, ONLY : xk_all, xk_loc, xk_cryst, isk_all, isk_loc, et_all, et_loc
USE elph2, ONLY : elph, num_wannier_plot, wanplotlist, gtemp
USE constants_epw, ONLY : ryd2mev, ryd2ev, ev2cmm1, kelvin2eV, zero, eps20, ang2m
USE constants, ONLY : electron_si
USE io_files, ONLY : tmp_dir, prefix
USE control_flags, ONLY : iverbosity, modenum, gamma_only
USE ions_base, ONLY : amass
@ -126,25 +128,24 @@
!! temp vars for saving kgrid info
INTEGER :: ierr
!! Error status
INTEGER :: unit_loc = 5
!! Unit for input file
REAL(kind = DP) :: b_abs
!! Absolute magnetic field
!
NAMELIST / inputepw / &
amass, outdir, prefix, iverbosity, fildvscf, &
elph, nq1, nq2, nq3, nk1, nk2, nk3, nbndsub, &
filukk, epbread, epbwrite, epwread, epwwrite, etf_mem, kmaps, &
eig_read, wepexst, epexst, vme, &
degaussw, fsthick, nsmear, delta_smear, &
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, &
elecselfen, phonselfen, use_ws, nc, &
rand_q, rand_nq, rand_k, rand_nk, specfun_pl, &
nqf1, nqf2, nqf3, nkf1, nkf2, nkf3, &
mp_mesh_k, mp_mesh_q, filqf, filkf, ephwrite, &
band_plot, fermi_plot, degaussq, delta_qsmear, nqsmear, nqstep, &
nswfc, nswc, nswi, pwc, wsfc, wscut, system_2d, &
broyden_beta, broyden_ndim, nstemp, temps, &
conv_thr_raxis, conv_thr_iaxis, conv_thr_racon, &
amass, outdir, prefix, iverbosity, fildvscf, rand_q, rand_nq, rand_k, &
elph, nq1, nq2, nq3, nk1, nk2, nk3, nbndsub, rand_nk, specfun_pl, nswc, &
filukk, epbread, epbwrite, epwread, epwwrite, etf_mem, kmaps, nswfc, &
eig_read, wepexst, epexst, vme, elecselfen, phonselfen, use_ws, nc, &
degaussw, fsthick, nsmear, delta_smear, nqf1, nqf2, nqf3, nkf1, nkf2, &
dvscf_dir, ngaussw, epmatkqread, selecqread, nkf3, mp_mesh_k, mp_mesh_q,&
wannierize, dis_win_max, dis_win_min, dis_froz_min, dis_froz_max, nswi, &
num_iter, proj, bands_skipped, wdata, iprint, write_wfn, ephwrite, &
wmin, wmax, nw, eps_acustic, a2f, nest_fn, plselfen, filqf, filkf, &
band_plot, fermi_plot, degaussq, delta_qsmear, nqsmear, nqstep, pwc, &
broyden_beta, broyden_ndim, nstemp, temps, bfieldx, bfieldy, bfieldz, &
conv_thr_raxis, conv_thr_iaxis, conv_thr_racon, wsfc, wscut, system_2d, &
gap_edge, nsiter, muc, lreal, limag, lpade, lacon, liso, laniso, lpolar,&
npade, lscreen, scr_typ, fermi_diff, smear_rpa, cumulant, bnd_cum, &
lifc, asr_typ, lunif, kerwrite, kerread, imag_read, eliashberg, &
@ -173,14 +174,14 @@
! tphases, fildvscf0
!
! amass : atomic masses
! iverbosity : verbosity control
! iverbosity : verbosity control
! outdir : directory where input, output, temporary files reside
! elph : if true calculate electron-phonon coefficients
! prefix : the prefix of files produced by pwscf
! fildvscf : output file containing deltavsc
! fildrho : output file containing deltarho
!
! added by @ FG
! added by FG
!
! ngaussw : smearing type after wann interp
! (n >= 0) : Methfessel-Paxton case. See PRB 40, 3616 (1989)
@ -208,7 +209,7 @@
! epwread : read all quantities in Wannier representation from file epwdata.fmt
! epwwrite : write all quantities in Wannier representation to file epwdata.fmt
!
! added by @jn
! added by jn
!
! wannierize : if .TRUE. run the wannier90 code to maximally localize the WFs
! dis_win_min : lower bound on wannier90 disentanglement window
@ -235,7 +236,7 @@
! nsmear : number of smearing values to use for the selfen_phon call
! delta_smear : change in energy for each additional nsmear ( units of eV)
!
! added by @ RM
! added by RM
!
! ephwrite : if true write el-phonon matrix elements on the fine mesh to file
! eps_acustic : min phonon frequency for e-p and a2f calculations (units of cm-1)
@ -288,6 +289,7 @@
! delta_approx : if .TRUE. the double delta approximation is used to compute the phonon self-energy
!
! added by CV & SP
!
! lpolar : if .TRUE. enable the correct Wannier interpolation in the case of polar material.
! lifc : if .TRUE. reads interatomic force constants produced by q2r.x for phonon interpolation
! asr_typ : select type of ASR if lifc=.TRUE. (as in matdyn); otherwise it is the usual simple sum rule
@ -300,7 +302,6 @@
! bnd_cum : band index for which the cumulant calculation is done
! (for more than one band, perform multiple calculations and add the results together)
!
!
! Added by SP
!
! specfun_el : if .TRUE. calculate electron spectral function due to e-p interaction
@ -340,6 +341,7 @@
! epmatkqread : If .TRUE., restart an IBTE calculation from scattering written to files.
! selecqread : If .TRUE., restart from the selecq.fmt file
! nc : Number of carrier for the Ziman resistivity formula (can be fractional)
! bfieldx, y, z : Value of the magnetic field in Tesla along x, y, z direction.
!
! Added by Manos Kioupakis
! omegamin : Photon energy minimum
@ -553,9 +555,9 @@
lindabs = .FALSE.
mob_maxiter= 50
use_ws = .FALSE.
epmatkqread = .FALSE.
selecqread = .FALSE.
nc = 4.0d0
epmatkqread = .FALSE.
selecqread = .FALSE.
nc = 4.0d0
assume_metal = .FALSE. ! default is we deal with an insulator
fixsym = .FALSE.
epw_no_t_rev = .TRUE.
@ -563,6 +565,9 @@
epw_nosym = .FALSE.
epw_noinv = .FALSE.
epw_crysym = .FALSE.
bfieldx = 0.d0 ! Tesla
bfieldy = 0.d0 ! Tesla
bfieldz = 0.d0 ! Tesla
!
! --------------------------------------------------------------------------------
! Added for polaron calculations. Originally by Danny Sio, modified by Chao Lian.
@ -746,7 +751,18 @@
IF (lscreen .AND. etf_mem == 2) CALL errore('epw_readin', 'Error: lscreen not implemented with etf_mem=2', 1)
IF (ABS(degaussw) < eps16 .AND. etf_mem == 2) CALL errore('epw_readin', &
'Error: adapt_smearing not implemented with etf_mem=2', 1)
IF (etf_mem == 3) THEN
IF (.NOT. mp_mesh_k) CALL errore('epw_readin', 'When etf_mem == 3, you have to use mp_mesh_k == .true.', 1)
IF (.NOT. efermi_read) CALL errore('epw_readin', 'When etf_mem == 3, you have to use efermi_read == .true.', 1)
IF (int_mob) CALL errore('epw_readin', 'When etf_mem == 3, you have to use int_mob == .false.', 1)
IF (.NOT. carrier) CALL errore('epw_readin', 'When etf_mem == 3, you have to use carrier == .true.', 1)
IF (phonselfen) CALL errore('epw_readin', 'phonselfen is not implemented with etf_mem == 3', 1)
IF (filkf /= ' ' .OR. filqf /= ' ' .OR. rand_k .OR. rand_q) THEN
CALL errore('epw_readin', 'etf_mem == 3 requires homogeneous grids', 1)
ENDIF
ENDIF
!
IF (etf_mem > 3 .OR. etf_mem < 0) CALL errore('epw_readin', 'etf_mem can only be 0, 1, 2 or 3.', 1)
! Make sure the files exists
!
IF (meta_ionode) THEN
@ -778,7 +794,19 @@
WRITE(stdout, '(5x,a)') " to control the lower bound of band manifold."
ENDIF
!
! Setup temperature array
b_abs = ABS(bfieldx) + ABS(bfieldy) + ABS(bfieldz)
IF (b_abs > eps20 .AND. (.NOT. mp_mesh_k)) THEN
WRITE(stdout,'(5x,a)') 'WARNING: Finite magnetic field is much more stable with k-point symmetry: mp_mesh_k == .true.'
CALL errore('epw_readin', 'Error: Finite magnetic field only implemented with k-point symmetry: mp_mesh_k == .true.', 1)
ENDIF
IF (b_abs > eps20 .AND. (filkf /= ' ')) THEN
CALL errore('epw_readin', 'Error: Finite magnetic field only implemented with homogeneous k-grids', 1)
ENDIF
IF (b_abs > eps20 .AND. (filqf /= ' ')) THEN
CALL errore('epw_readin', 'Error: Finite magnetic field only implemented with homogeneous k-grids', 1)
ENDIF
!
! setup temperature array
DO itemp = 1, ntempxx
IF (temps(itemp) > 0.d0) THEN
nstemp_hold = itemp
@ -842,6 +870,11 @@
IF (efermi_read) THEN
fermi_energy = fermi_energy / ryd2ev
ENDIF
! bfield: input in Tesla=[V/(m^2/s)] , convert in [eV/(Ang^2/s)]
bfieldx = bfieldx * electron_si * ang2m**(-2)
bfieldy = bfieldy * electron_si * ang2m**(-2)
bfieldz = bfieldz * electron_si * ang2m**(-2)
!
! eptemp : temperature for the electronic Fermi occupations in the e-p calculation (units of Kelvin)
! 1 K in eV = 8.6173423e-5
! Out-of bound issue with GCC compiler. Multiple Fermi temp is not used anyway.

6
EPW/src/epwcom.f90
View File

@ -332,6 +332,12 @@
!! Amount of carrier concentration in cm^-3 when doping a semiconductors
REAL(KIND = DP) :: nc
!! Number of carrier per unit cell that participate to the conduction in the Ziman resistivity formula
REAL(KIND = DP) :: bfieldx
!! Magnetic field along the x-direction
REAL(KIND = DP) :: bfieldy
!! Magnetic field along the y-direction
REAL(KIND = DP) :: bfieldz
!! Magnetic field along the z-direction
!
! Plasmon
REAL(KIND = DP) :: nel

847
EPW/src/grid.f90
View File

@ -622,13 +622,163 @@
!-----------------------------------------------------------------------
!
!-----------------------------------------------------------------------
SUBROUTINE loadkmesh_fst(nrr_k, dims, irvec_k, ndegen_k, nelec)
!-----------------------------------------------------------------------
!!
!! Load fine k mesh and distribute among pools
!! We only load the k-points that fall within the fsthick
!! This is useful to reduce computational cost in mobility calculations for example
!! Only support homogeneous grids.
!!
!-----------------------------------------------------------------------
USE kinds, ONLY : DP
USE io_global, ONLY : ionode_id, stdout
USE mp_global, ONLY : inter_pool_comm, my_pool_id, npool
USE mp, ONLY : mp_bcast, mp_sum, mp_barrier
USE epwcom, ONLY : nkf1, nkf2, nkf3, iterative_bte
USE elph2, ONLY : wkf_fst, xkf_fst, nkqf, xkf, wkf, nkf, nkqtotf
USE symm_base, ONLY : s, t_rev, nrot
USE constants_epw, ONLY : byte2Mb, eps4, zero
USE noncollin_module, ONLY : noncolin
!
IMPLICIT NONE
!
INTEGER, INTENT(in) :: nrr_k
!! Number of WS points for electrons
INTEGER, INTENT(in) :: dims
!! Dims is either nbndsub if use_ws or 1 if not
INTEGER, INTENT(in) :: irvec_k(3, nrr_k)
!! Coordinates of real space vector for electrons
INTEGER, INTENT(in) :: ndegen_k(nrr_k, dims, dims)
!! Wigner-Seitz number of degenerescence (weights) for the electrons grid
REAL(KIND = DP), INTENT(in) :: nelec
!! Number of electrons
!
! Local variables
INTEGER :: ik
!! Counter on the k-point index
INTEGER :: ikk
!! k-point index
INTEGER :: ikq
!! q-point index
INTEGER :: idir
!! Crystal direction (G-vector)
INTEGER :: lower_bnd
!! Lower bounds index after k paral
INTEGER :: upper_bnd
!! Upper bounds index after k paral
INTEGER :: rest
!! rest from the division of nr of q-points over pools
INTEGER :: ierr
!! Error status
REAL(KIND = DP), ALLOCATABLE :: xkf_(:, :)
!! coordinates k-points
REAL(KIND = DP), ALLOCATABLE :: wkf_(:)
!! weights k-points
!
! This routine select the k-points with eigenvalues within the fsthick and
! then create a bztoibz mapping of those points and their symmetry operation s_bztoibz
! xkf_fst and wkf_fst are allocated inside
CALL kpoint_grid_fst(nrot, s, t_rev, nrr_k, dims, &
irvec_k, ndegen_k, nkf1, nkf2, nkf3, nkqtotf, nelec)
!
ALLOCATE(xkf_(3, 2 * nkqtotf), STAT = ierr)
IF (ierr /= 0) CALL errore('loadkmesh_fst', 'Error allocating xkf_', 1)
ALLOCATE(wkf_(2 * nkqtotf), STAT = ierr)
IF (ierr /= 0) CALL errore('loadkmesh_fst', 'Error allocating wkf_', 1)
!
xkf_(:,:) = zero
DO ik = 1, nkqtotf
ikk = 2 * ik - 1
ikq = ikk + 1
xkf_(:,ikk) = xkf_fst(:, ik)
xkf_(:,ikq) = xkf_fst(:, ik)
wkf_(ikk) = 2.d0 * wkf_fst(ik)
wkf_(ikq) = 0.d0
ENDDO
DEALLOCATE(xkf_fst, STAT = ierr)
IF (ierr /= 0) CALL errore('loadkmesh_fst', 'Error deallocating wkf_fst', 1)
DEALLOCATE(wkf_fst, STAT = ierr)
IF (ierr /= 0) CALL errore('loadkmesh_fst', 'Error deallocating wkf_fst', 1)
!
IF (iterative_bte) THEN
! Fold the points in the region [0-1] from the region -0.5,0.5
DO ik = 1, 2 * nkqtotf
DO idir = 1, 3
IF (xkf_(idir, ik) < 0.0d0 ) THEN
xkf_(idir, ik) = xkf_(idir, ik) + 1.0d0
ENDIF
ENDDO
ENDDO
ENDIF
!
! redefine nkqtotf to include the k+q points
!
nkqtotf = 2 * nkqtotf
!
#if defined(__MPI)
CALL mp_bcast(nkqtotf, ionode_id, inter_pool_comm)
!
! scatter the k points of the fine mesh across the pools
!
nkqf = 2 * (nkqtotf / (2 * npool))
rest = (nkqtotf - nkqf * npool) / 2
IF (my_pool_id < rest) THEN
nkqf = nkqf + 2
lower_bnd = my_pool_id * nkqf + 1
upper_bnd = lower_bnd + nkqf - 1
ELSE
lower_bnd = rest * (nkqf + 2) + (my_pool_id - rest) * nkqf + 1
upper_bnd = lower_bnd + nkqf - 1
ENDIF
!
nkf = nkqf / 2
CALL mp_bcast(xkf_, ionode_id, inter_pool_comm)
CALL mp_bcast(wkf_, ionode_id, inter_pool_comm)
!
#else
!
nkqf = nkqtotf
nkf = nkqf / 2
lower_bnd = 1
upper_bnd = nkqf
!
#endif
!
! Assign the weights and vectors to the correct bounds
!
ALLOCATE(xkf(3, nkqf), STAT = ierr)
IF (ierr /= 0) CALL errore('loadkmesh_fst', 'Error allocating xkf', 1)
ALLOCATE(wkf(nkqf), STAT = ierr)
IF (ierr /= 0) CALL errore('loadkmesh_fst', 'Error allocating wkf', 1)
xkf(:,:) = xkf_(:, lower_bnd:upper_bnd)
!
IF (noncolin) THEN
wkf(:) = wkf_(lower_bnd:upper_bnd) / 2.d0
ELSE
wkf(:) = wkf_(lower_bnd:upper_bnd)
ENDIF
!
WRITE(stdout, '(5x,"Size of k point mesh for interpolation: ",i10)' ) nkqtotf
WRITE(stdout, '(5x,"Max number of k points per pool:",7x,i10)' ) nkqf
!
DEALLOCATE(xkf_, STAT = ierr)
IF (ierr /= 0) CALL errore('loadkmesh_fst', 'Error deallocating xkf_', 1)
DEALLOCATE(wkf_, STAT = ierr)
IF (ierr /= 0) CALL errore('loadkmesh_fst', 'Error deallocating wkf_', 1)
!
!-----------------------------------------------------------------------
END SUBROUTINE loadkmesh_fst
!-----------------------------------------------------------------------
!
!-----------------------------------------------------------------------
SUBROUTINE kpoint_grid_epw(n_sym, time_reversal, s, t_rev, nkc1, nkc2, nkc3, n_irr)
!-----------------------------------------------------------------------
!!
!! Automatic generation of a uniform grid of k-points with symmetry.
!! Routine copied from PW/src/kpoint_grid.f90.
!! We had to duplicate because the bztoibz array was deallocated and is needed in
!! EPW
!! We had to duplicate because the bztoibz array was deallocated and is needed in EPW
!! This routine is sequential. For parallelized routine, see kpoint_grid_fst
!!
USE kinds, ONLY : DP
USE division, ONLY : fkbounds
@ -829,6 +979,525 @@
!-----------------------------------------------------------------------
!
!-----------------------------------------------------------------------
SUBROUTINE kpoint_grid_fst(nrot, s, t_rev, nrr_k, dims, &
irvec_k, ndegen_k, nkf1, nkf2, nkf3, n_irr, nelec)
!-----------------------------------------------------------------------
!!
!! Automatic generation of a uniform fine grid of k-points in the IBZ
!! parallelized over k-points.
!! Only points within the fsthick are kept.
!! bztoibz and s_bztoibz are allocated and computed here with dimension
!! nkpt_bzfst = number of point in the full BZ within the fsthick.
!!
USE kinds, ONLY : DP
USE division, ONLY : fkbounds
USE mp, ONLY : mp_barrier, mp_sum, mp_bcast
USE mp_world, ONLY : mpime, world_comm
USE mp_global, ONLY : my_pool_id, npool
USE io_global, ONLY : stdout
USE epwcom, ONLY : fsthick, fermi_energy, nbndsub, scissor
USE constants_epw, ONLY : zero, twopi, ci, eps6, eps2, ryd2ev, czero
USE elph2, ONLY : chw, wkf_fst, xkf_fst, s_bztoibz, bztoibz, map_fst, &
nkpt_bzfst, nbndskip
USE wan2bloch, ONLY : hamwan2bloch
USE wigner, ONLY : wigner_seitz_wrap, backtoWS
USE noncollin_module, ONLY : noncolin
USE constants_epw, ONLY : one, two, eps8
# if defined(__MPI)
USE parallel_include, ONLY : MPI_INTEGER, MPI_SUM, MPI_IN_PLACE, MPI_INTEGER2
# endif
!
IMPLICIT NONE
!
INTEGER, INTENT(in) :: nrot
!! Number of Bravais symmetry
INTEGER, INTENT(in) :: nkf1, nkf2, nkf3
!! Fine k-point grid
INTEGER, INTENT(in) :: t_rev(48)
!! Time-reversal symmetry operation
INTEGER, INTENT(in) :: s(3,3,48)
!! Symmetry matrix of the crystal
INTEGER, INTENT(in) :: nrr_k
!! Number of WS points for electrons
INTEGER, INTENT(in) :: dims
!! Dims is either nbndsub if use_ws or 1 if not
INTEGER, INTENT(in) :: irvec_k(3, nrr_k)
!! Coordinates of real space vector for electrons
INTEGER, INTENT(in) :: ndegen_k(nrr_k, dims, dims)
!! Wigner-Seitz number of degenerescence (weights) for the electrons grid
REAL(KIND = DP), INTENT(in) :: nelec
!! Number of electrons
INTEGER, INTENT(out) :: n_irr
!! Number of IBZ k-points
!
! Local variables
LOGICAL :: in_the_list
!! .true. if point is in the list
LOGICAL :: found
!! Is the reconstructed k-point part of the original set.
LOGICAL :: low_core
!! Are you the lowest rank core with that symmetric k-point
INTEGER :: nkft
!! Total number of fine k-points
INTEGER :: lower_bnd
!! Lower bound for the k-depend index among the mpi pools
INTEGER :: upper_bnd
!! Upper bound for the k-depend index among the mpi pools
INTEGER :: i, j, k
!! Index of x,y,z k-points
INTEGER :: nkpt
!! Number of k-points per core
INTEGER :: nkpt_tmp
!! Number of k-points up to that core
INTEGER :: nk_inside(npool)
!! Number of k-points inside the fsthick window
INTEGER :: ik, jk
!! K-point index
INTEGER :: n
!! Id of the point
INTEGER(KIND = 2) :: ns
!! Counter on symmetries
INTEGER :: iw
!! Counter on WS dimension
INTEGER :: iw2
!! Counter on WS dimension
INTEGER :: ir
!! Counter on real-space variable
INTEGER :: icbm
!! Index of the CBM
INTEGER :: pos
!! Position of the minimum in a vector
INTEGER :: ierr
!! Error status
INTEGER :: nb
!! Rotation index
INTEGER :: n_check
!! Number of full BZ points within the strickt fst
INTEGER int2type
!! 2 byte integer type MPI
INTEGER :: ks(nrot)
!! Position of k-point equal by symmetry on the full BZ
INTEGER :: ks_in(nrot)
!! Position of k-point equal by symmetry within the fsthick.
INTEGER :: val(nrot)
!! Minimal value of the equivalent k-point
INTEGER, ALLOCATABLE :: equiv(:)
!! k-point equivalence to find IBZ per core
INTEGER, ALLOCATABLE :: equiv_loc(:)
!! Local equiv on the full grid of k-points
INTEGER, ALLOCATABLE :: map_tmp(:)
!! Temporary map per core inside fsthick
INTEGER, ALLOCATABLE :: map_para(:)
!! map of the full BZ homogeneous grid
INTEGER, ALLOCATABLE :: wkf_in(:)
!! Global k-point weights of the full BZ inside [fsthick * 1.1] per core
INTEGER(KIND = 2), ALLOCATABLE :: s_save(:)
!! Save the rotation index
REAL(KIND = DP) :: etf(nbndsub)
!! Eigen-energies for a given k-point
REAL(KIND = DP) :: xkr(3)
!! Rotated current k-point
REAL(KIND = DP) :: xx, yy, zz
!! Current k-points
REAL(KIND = DP) :: rdotk(nrr_k)
!! $r\cdot k$
REAL(KIND = DP) :: irvec_r(3, nrr_k)
!! Wigner-Size supercell vectors, store in real instead of integer
REAL(KIND = DP) :: nelec_aux
!! Temporary nelec, used if etf_mem == 3
REAL(KIND = DP) :: xkf_rot(3)
!! Current k-point coordinate rotated with symmetry
REAL(KIND = DP) :: sa(3, 3)
!! Symmetry matrix in crystal
REAL(KIND = DP), ALLOCATABLE :: xkf_para(:,:)
!! part of the full BZ homogeneous grid
REAL(KIND = DP), ALLOCATABLE :: xkf_tmp(:,:)
!! Temporary k-point per core inside fsthick
REAL(KIND = DP), ALLOCATABLE :: xkf_in(:,:)
!! Global k-point coordinate of the full BZ inside [fsthick * 1.1]
COMPLEX(KIND = DP) :: cufkk(nbndsub, nbndsub)
!! Rotation matrix, fine mesh, points k
COMPLEX(KIND = DP) :: cfac(nrr_k, dims, dims)
!! Used to store $e^{2\pi r \cdot k}$ exponential
!
! Total number of k-points in the full BZ
nkft = nkf1 * nkf2 * nkf3
nk_inside(:) = 0
cfac(:, :, :) = czero
!
! Split the total points among cores
CALL fkbounds(nkft, lower_bnd, upper_bnd)
nkpt = upper_bnd - lower_bnd + 1
!
! 1) First we find all the points within the fsthick in the full BZ
ALLOCATE(xkf_para(3, nkpt), STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error allocating xkf_para', 1)
ALLOCATE(map_para(nkpt), STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error allocating map_para', 1)
ALLOCATE(xkf_tmp(3, nkpt), STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error allocating xkf_tmp', 1)
ALLOCATE(map_tmp(nkpt), STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error allocating map_tmp', 1)
xkf_para(:,:) = zero
xkf_tmp(:,:) = zero
map_para(:) = 0
map_tmp(:) = 0
!
! Create a parallelized k-point grids containing all the points in the full BZ.
DO i = 1, nkf1
DO j = 1, nkf2
DO k = 1, nkf3
! this is nothing but consecutive ordering
n = (k - 1) + (j - 1) * nkf3 + (i - 1) * nkf2 * nkf3 + 1
IF ((n >= lower_bnd) .AND. (n <= upper_bnd)) THEN
! xkg are the components of the complete grid in crystal axis
xkf_para(1, n - lower_bnd + 1) = DBLE(i - 1) / nkf1
xkf_para(2, n - lower_bnd + 1) = DBLE(j - 1) / nkf2
xkf_para(3, n - lower_bnd + 1) = DBLE(k - 1) / nkf3
map_para(n - lower_bnd + 1) = n
ENDIF
ENDDO
ENDDO
ENDDO
!
! Compute Hamiltonian : Wannier -> Bloch
! We select the k-points for which the eigenenergy is within the fsthick
IF (nbndskip > 0) THEN
IF (noncolin) THEN
nelec_aux = nelec - one * nbndskip
ELSE
nelec_aux = nelec - two * nbndskip
ENDIF
ELSE
nelec_aux = nelec
ENDIF
!
icbm = 1
IF (ABS(scissor) > eps6) THEN
IF (noncolin) THEN
icbm = FLOOR(nelec_aux / 1.0d0) + 1
ELSE
icbm = FLOOR(nelec_aux / 2.0d0) + 1
ENDIF
ENDIF
! This is simply because dgemv take only real number (not integer)
irvec_r = REAL(irvec_k, KIND = DP)
DO ik = 1, nkpt
CALL DGEMV('t', 3, nrr_k, twopi, irvec_r, 3, xkf_para(:, ik), 1, 0.0_DP, rdotk, 1 )
DO iw = 1, dims
DO iw2 = 1, dims
DO ir = 1, nrr_k
IF (ndegen_k(ir, iw2, iw) > 0) cfac(ir, iw2, iw) = EXP(ci * rdotk(ir)) / ndegen_k(ir, iw2, iw)
ENDDO
ENDDO
ENDDO
CALL hamwan2bloch(nbndsub, nrr_k, cufkk, etf(:), chw, cfac, dims)
!
! Apply scissor shift
etf(icbm:nbndsub) = etf(icbm:nbndsub) + scissor
!
! We take a slightly bigger fsthick as some point do not fully respect crystal symmetry.
IF (MINVAL(ABS(etf(:) - fermi_energy)) < fsthick * 1.2) THEN
nk_inside(my_pool_id + 1) = nk_inside(my_pool_id + 1) + 1
xkf_tmp(:, nk_inside(my_pool_id + 1)) = xkf_para(:, ik)
map_tmp(nk_inside(my_pool_id + 1)) = map_para(ik)
ENDIF
ENDDO ! ik
!
CALL mp_sum(nk_inside, world_comm)
!
! Total number of points inside the fsthick
nkpt_bzfst = SUM(nk_inside)
!
WRITE(stdout, '(5x,a,i9)') 'Number of k-points inside fsthick * 1.2 in the full BZ: ', nkpt_bzfst
!
! Total k-point array with all the kpoints inside fsthick
ALLOCATE(xkf_in(3, nkpt_bzfst), STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error allocating xkf_in', 1)
ALLOCATE(wkf_in(nkpt_bzfst), STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error allocating wkf_in', 1)
ALLOCATE(map_fst(nkpt_bzfst), STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error allocating map_fst', 1)
ALLOCATE(s_save(nkpt_bzfst), STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error allocating s_save', 1)
xkf_in(:, :) = zero
wkf_in(:) = 0
map_fst(:) = 0
s_save(:) = 0
!
! Number of points up to the current core
IF (my_pool_id == 0) THEN
nkpt_tmp = 0
ELSE
nkpt_tmp = SUM(nk_inside(1:my_pool_id))
ENDIF
!
! We create a global list containg all the k-points inside the fsthick (xfk_in)
! as well as a map between the full BZ k-grid and the reduced inside fsthick.
! Every cores fill it in parallel
DO ik = 1, nk_inside(my_pool_id + 1)
xkf_in(:, nkpt_tmp + ik) = xkf_tmp(:, ik)
map_fst(nkpt_tmp + ik) = map_tmp(ik)
ENDDO ! ik
!
! Now merge everything accross cores
CALL mp_sum(xkf_in, world_comm)
CALL mp_sum(map_fst, world_comm)
!
DEALLOCATE(xkf_para, STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error deallocating xkf_para', 1)
DEALLOCATE(xkf_tmp, STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error deallocating xkf_tmp', 1)
DEALLOCATE(map_para, STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error deallocating map_para', 1)
DEALLOCATE(map_tmp, STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error deallocating map_tmp', 1)
!
! 2) We reduce those points to the IBZ using symmetry
!
! equiv(ik) =ik : k-point ik is not equivalent to any previous k-point
! equiv(ik)!=ik : k-point ik is equivalent to k-point equiv(ik)
ALLOCATE(equiv(nkpt_bzfst), STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error allocating equiv', 1)
ALLOCATE(equiv_loc(nkpt_bzfst), STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error allocating equiv_loc', 1)
equiv(:) = 0
equiv_loc(:) = 0
!
! Parallelize the the k-point inside the fsthick
CALL fkbounds(nkpt_bzfst, lower_bnd, upper_bnd)
!
! Number of k-points on that core
nkpt = upper_bnd - lower_bnd + 1
!
DO ik = 1, nkpt
equiv(ik + lower_bnd - 1) = ik + lower_bnd - 1
ENDDO
DO ik = 1, nkpt_bzfst
equiv_loc(ik) = ik
ENDDO
!
DO ik = 1, nkpt
! Check if this k-point has already been found equivalent to another
IF (equiv(ik + lower_bnd - 1) == ik + lower_bnd - 1) THEN
wkf_in(ik + lower_bnd - 1) = 1
! Position of the k-points equivalent by symmetry to the current kpoint
ks(:) = 0
ks_in(:) = 0
DO ns = 1, nrot
DO i = 1, 3
xkr(i) = s(i, 1, ns) * xkf_in(1, ik + lower_bnd - 1) &
+ s(i, 2, ns) * xkf_in(2, ik + lower_bnd - 1) &
+ s(i, 3, ns) * xkf_in(3, ik + lower_bnd - 1)
xkr(i) = xkr(i) - NINT(xkr(i))
ENDDO
IF(t_rev(ns) == 1) xkr = -xkr
xx = xkr(1) * nkf1
yy = xkr(2) * nkf2
zz = xkr(3) * nkf3
in_the_list = ABS(xx - NINT(xx)) <= eps6 .AND. &
ABS(yy - NINT(yy)) <= eps6 .AND. &
ABS(zz - NINT(zz)) <= eps6
IF (in_the_list) THEN
i = MOD(NINT(xkr(1) * nkf1 + 2 * nkf1), nkf1) + 1
j = MOD(NINT(xkr(2) * nkf2 + 2 * nkf2), nkf2) + 1
k = MOD(NINT(xkr(3) * nkf3 + 2 * nkf3), nkf3) + 1
n = (k - 1) + (j - 1) * nkf3 + (i - 1) * nkf2 * nkf3 + 1
!
pos = MINLOC(ABS(map_fst - n), 1)
!
ks(ns) = n ! Position in the full BZ
ks_in(ns) = pos ! Position in the nkpt_bzfst subset.
val(ns) = ABS(map_fst(pos) - n) ! If val is not 0, this means the point is not within fsthick
!
ENDIF ! in_the_list
ENDDO ! nrot
!
low_core = .TRUE.
DO ns = 1, nrot
! Not the lowest core with that set of equiv. k-points ==> nullify that current k-point position
! Note: There is a specific case where we need to keep the point.
! If the current k-point has symmetric friend that are outside
! the scope of the current core but also outside the fsthick. We
! need to have found the point with val(ns) == 0
IF (ks_in(ns) < lower_bnd .AND. val(ns) == 0) THEN
equiv(ik + lower_bnd - 1) = 0
wkf_in(ik + lower_bnd - 1) = 0
low_core = .FALSE.
EXIT ! exit the loop
ENDIF
ENDDO
!
! If you are the lowest core
IF (low_core) THEN
DO ns = 1, nrot
IF (ks(ns) > map_fst(ik + lower_bnd - 1) .AND. equiv_loc(ks_in(ns)) == ks_in(ns) .AND. val(ns) == 0) THEN
equiv_loc(ks_in(ns)) = ik + lower_bnd - 1
equiv(ks_in(ns)) = ik + lower_bnd - 1
s_save(ks_in(ns)) = ns
wkf_in(ik + lower_bnd - 1) = wkf_in(ik + lower_bnd - 1) + 1
ENDIF
ENDDO
ENDIF
!
ENDIF ! equiv
!
ENDDO ! ik
!
CALL mp_sum(equiv, world_comm)
CALL mp_sum(wkf_in, world_comm)
# if defined(__MPI)
!CALL MPI_TYPE_CREATE_F90_INTEGER(SIK2, int2type, ierr)
!CALL MPI_ALLreduce(MPI_IN_PLACE, s_save, nkpt_bzfst, int2type, MPI_SUM, world_comm, ierr)
CALL MPI_ALLreduce(MPI_IN_PLACE, s_save, nkpt_bzfst, MPI_INTEGER2, MPI_SUM, world_comm, ierr)
#endif
!
DEALLOCATE(equiv_loc, STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error deallocating equiv_loc', 1)
!
! Check that the sum of the weights correctly give the total number of point inside fsthick in the full BZ
IF (nkpt_bzfst /= SUM(wkf_in)) THEN
WRITE(stdout,'(5x,a,i9)') 'Reconstituded number of points inside the fsthick in the full BZ from weights ', SUM(wkf_in)
CALL errore('kpoint_grid_fst', 'The weights do not sum correctly to the number of points.', 1)
ENDIF
!
ALLOCATE(bztoibz(nkpt_bzfst), STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error deallocating bztoibz', 1)
ALLOCATE(s_bztoibz(nkpt_bzfst), STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error deallocating s_bztoibz', 1)
ALLOCATE(map_tmp(nkpt_bzfst), STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error allocating map_tmp', 1)
bztoibz(:) = 0
s_bztoibz(:) = 0
map_tmp(:) = 0
!
DO ik = 1, nkpt_bzfst
bztoibz(ik) = equiv(ik)
ENDDO
!
! Number of IBZ point within the fsthick * 1.2
n_irr = 0
DO ik = 1, nkpt_bzfst
IF (equiv(ik) == ik) THEN
n_irr = n_irr + 1
bztoibz(ik) = n_irr
DO jk = ik, nkpt_bzfst
IF (equiv(jk) == ik) THEN
bztoibz(jk) = n_irr
ENDIF
ENDDO ! jk
map_tmp(n_irr) = ik
ENDIF ! equiv(ik) == ik
ENDDO
!
! Now do the symmetry mapping.
DO ik = 1, nkpt_bzfst
! If its an irreducible point
IF (equiv(ik) == ik) THEN
! Then you have the identity matrix
s_bztoibz(ik) = 1
ELSE
s_bztoibz(ik) = s_save(ik)
ENDIF
ENDDO
!
! 3) Find irreducible k points and weights
!
ALLOCATE(xkf_fst(3, n_irr), STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error allocating xkf_fst', 1)
ALLOCATE(wkf_fst(n_irr), STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error allocating wkf_fst', 1)
xkf_fst(:, :) = zero
wkf_fst(:) = zero
!
DO ik = 1, n_irr
xkf_fst(:, ik) = xkf_in(:, map_tmp(ik))
wkf_fst(ik) = REAL(wkf_in(map_tmp(ik)), KIND = DP)
ENDDO
wkf_fst(:) = wkf_fst(:) / (nkf1 * nkf2 * nkf3)
!
DEALLOCATE(wkf_in, STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error deallocating wkf_in', 1)
DEALLOCATE(equiv, STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error deallocating equiv', 1)
DEALLOCATE(map_tmp, STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error deallocating map_tmp', 1)
!
!DBSP
!DO ik = 1, n_irr
! print*,'ik xkf_fst wkf ',ik, xkf_fst(:, ik), wkf_fst(ik), map_fst(ik)
!ENDDO
!
! 4) Check that fsthick * 1.2 was enough to take all the symmetry equivalent points
!
! First we take only the IBZ points that are within the strick fsthick for cheking
n_check = 0
ALLOCATE(xkf_tmp(3, n_irr), STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error allocating xkf_tmp', 1)
xkf_tmp(:, :) = zero
!
DO ik = 1, n_irr
CALL DGEMV('t', 3, nrr_k, twopi, irvec_r, 3, xkf_fst(:, ik), 1, 0.0_DP, rdotk, 1 )
DO iw = 1, dims
DO iw2 = 1, dims
DO ir = 1, nrr_k
IF (ndegen_k(ir, iw2, iw) > 0) cfac(ir, iw2, iw) = EXP(ci * rdotk(ir)) / ndegen_k(ir, iw2, iw)
ENDDO
ENDDO
ENDDO
CALL hamwan2bloch(nbndsub, nrr_k, cufkk, etf(:), chw, cfac, dims)
!
! Apply scissor shift
etf(icbm:nbndsub) = etf(icbm:nbndsub) + scissor
!
IF (MINVAL(ABS(etf(:) - fermi_energy)) < fsthick) THEN
n_check = n_check + 1
xkf_tmp(:, n_check) = xkf_fst(:, ik)
ENDIF
ENDDO
!
! Split the total n_check points strictly inside fsthick among cores
CALL fkbounds(n_check, lower_bnd, upper_bnd)
nkpt = upper_bnd - lower_bnd + 1
!
! Use symmetries to reconstruct the BZ from IBZ and check that all points were in xkf_in
DO ik = 1, nkpt
DO nb = 1, nrot
! Note that s is in crystal
sa(:, :) = DBLE(s(:, :, nb))
xkf_rot = MATMUL(sa, xkf_tmp(:, ik + lower_bnd - 1))
!
DO i = 1, 3
IF (xkf_rot(1) < - eps8) xkf_rot(1) = xkf_rot(1) + 1.0d0
IF (xkf_rot(2) < - eps8) xkf_rot(2) = xkf_rot(2) + 1.0d0
IF (xkf_rot(3) < - eps8) xkf_rot(3) = xkf_rot(3) + 1.0d0
ENDDO
!
! Check that the point xkf_rot is part of the orginal xkf_in
found = .FALSE.
DO jk = 1, nkpt_bzfst
IF ((ABS(xkf_rot(1) - xkf_in(1, jk)) < eps8) .AND. &
(ABS(xkf_rot(2) - xkf_in(2, jk)) < eps8) .AND. &
(ABS(xkf_rot(3) - xkf_in(3, jk)) < eps8)) THEN
found = .TRUE.
EXIT
ENDIF
ENDDO
!
IF (found .eqv. .FALSE.) CALL errore('kpoint_grid_fst', 'K-point not found. Increase fsthick factor 1.2', 1)
ENDDO ! nb
ENDDO ! ik
!
DEALLOCATE(xkf_in, STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error deallocating xkf_in', 1)
DEALLOCATE(xkf_tmp, STAT = ierr)
IF (ierr /= 0) CALL errore('kpoint_grid_fst', 'Error deallocating xkf_in', 1)
!
!-----------------------------------------------------------------------
END SUBROUTINE kpoint_grid_fst
!-----------------------------------------------------------------------
!
!-----------------------------------------------------------------------
SUBROUTINE loadqmesh_para()
!-----------------------------------------------------------------------
!!
@ -1222,6 +1891,86 @@
!-----------------------------------------------------------------------
!
!-----------------------------------------------------------------------
SUBROUTINE xqf_otf(iq, xxq)
!-----------------------------------------------------------------------
!
!! This routine computes the q-point coordinate on the fly.
!! Indeed for very large grids, having all the points in memory is a bottlneck.
!
!-----------------------------------------------------------------------
USE kinds, ONLY : DP
USE epwcom, ONLY : nqf1, nqf2, nqf3
!
IMPLICIT NONE
!
INTEGER, INTENT(in) :: iq
!! qvectors index
REAL(KIND = DP), INTENT(inout) :: xxq(3)
!! Output qvector, in crystal coordinates
!
! Local variables
INTEGER :: iq1
!! x-crystal coordinate
INTEGER :: iq2
!! y-crystal coordinate
INTEGER :: iq3
!! z-crystal coordinate
!
! Integer division from iq = iq3 + iq2 * nqf3 + iq1 * nkqf2 * nkqf3 + 1
iq1 = (iq - 1) / (nqf2 * nqf3)
iq2 = ((iq - 1) / nqf3) - iq1 * nqf2
iq3 = (iq - 1) - iq1 * nqf2 * nqf3 - iq2 * nqf3
!
xxq(1) = REAL(iq1, KIND = DP) / REAL(nqf1, KIND = DP)
xxq(2) = REAL(iq2, KIND = DP) / REAL(nqf2, KIND = DP)
xxq(3) = REAL(iq3, KIND = DP) / REAL(nqf3, KIND = DP)
!
RETURN
!-----------------------------------------------------------------------
END SUBROUTINE xqf_otf
!-----------------------------------------------------------------------
!
!-----------------------------------------------------------------------
SUBROUTINE xkf_otf(ik, xxk)
!-----------------------------------------------------------------------
!
!! This routine computes the k-point coordinate on the fly.
!! Indeed for very large grids, having all the points in memory is a bottlneck.
!
!-----------------------------------------------------------------------
USE kinds, ONLY : DP
USE epwcom, ONLY : nkf1, nkf2, nkf3
!
IMPLICIT NONE
!
INTEGER, INTENT(in) :: ik
!! qvectors index
REAL(KIND = DP), INTENT(inout) :: xxk(3)
!! Output qvector, in crystal coordinates
!
! Local variables
INTEGER :: ik1
!! x-crystal coordinate
INTEGER :: ik2
!! y-crystal coordinate
INTEGER :: ik3
!! z-crystal coordinate
!
! Integer division from ik = ik3 + ik2 * nkf3 + ik1 * nkkf2 * nkkf3 + 1
ik1 = (ik - 1) / (nkf2 * nkf3)
ik2 = ((ik - 1) / nkf3) - ik1 * nkf2
ik3 = (ik - 1) - ik1 * nkf2 * nkf3 - ik2 * nkf3
!
xxk(1) = REAL(ik1, KIND = DP) / REAL(nkf1, KIND = DP)
xxk(2) = REAL(ik2, KIND = DP) / REAL(nkf2, KIND = DP)
xxk(3) = REAL(ik3, KIND = DP) / REAL(nkf3, KIND = DP)
!
RETURN
!-----------------------------------------------------------------------
END SUBROUTINE xkf_otf
!-----------------------------------------------------------------------
!
!-----------------------------------------------------------------------
SUBROUTINE qwindow(exst, nrr_k, dims, totq, selecq, irvec_r, ndegen_k, &
cufkk, cufkq, homogeneous)
!-----------------------------------------------------------------------
@ -1233,7 +1982,7 @@
!-----------------------------------------------------------------------
USE kinds, ONLY : DP
USE elph2, ONLY : nqf, xqf, xkf, chw, nkf, nqtotf, &
map_rebal, nktotf, bztoibz
map_rebal, nktotf, bztoibz, map_fst
USE io_global, ONLY : ionode_id, stdout
USE io_var, ONLY : iunselecq
USE mp_global, ONLY : npool, world_comm, my_pool_id
@ -1247,6 +1996,7 @@
USE pwcom, ONLY : ef, nelec
USE wan2bloch, ONLY : hamwan2bloch
USE poolgathering, ONLY : poolgather
USE low_lvl, ONLY : create_interval, bisection
!
IMPLICIT NONE
!
@ -1304,10 +2054,16 @@
!! number of k-point selected on that cpu
INTEGER :: kmap(nkf)
!! k-point that are selected for that cpu
INTEGER :: n_intval
!! Number of intervals
INTEGER, ALLOCATABLE :: bztoibz_tmp(:)
!! Temporary mapping
!! Temporary mapping when etf_mem < 3
INTEGER, ALLOCATABLE :: selecq_tmp(:)
!! Temporary list of selected q-points
INTEGER, ALLOCATABLE :: val_intval(:)
!! Value of the first element of each intervals
INTEGER, ALLOCATABLE :: pos_intval(:)
!! Position of the first element of each intervals
REAL(KIND = DP) :: xxq(3)
!! Current q-point
REAL(KIND = DP) :: xkk(3)
@ -1438,9 +2194,31 @@
ENDDO
ENDIF
!
! Note 1: To find if a k+q point is within the fsthick we need to obtain the mapping
! between the index of the point within the fsthick and the index of the point
! within the full BZ. This is most efficiently done with bisection.
! Note 2: When the number of points within the fshtick window is large, the bissection
! is slow. One can speed this up by doing a pre-search since the map_fst is
! composed of monotonically increasing numbers (ordered list).
IF (etf_mem == 3) THEN
! We divide map_fst into n_intval intervals
n_intval = NINT(SQRT(REAL(SIZE(map_fst, 1), KIND = DP)))
ALLOCATE(val_intval(n_intval), STAT = ierr)
IF (ierr /= 0) CALL errore('qwindow', 'Error allocating val_intval', 1)
ALLOCATE(pos_intval(n_intval), STAT = ierr)
IF (ierr /= 0) CALL errore('qwindow', 'Error allocating pos_intval', 1)
! We select 1 point every n_interval
CALL create_interval(SIZE(map_fst, 1), map_fst, n_intval, val_intval, pos_intval)
ENDIF
!
DO iq = 1, nqf
! xqf has to be in crystal coordinate
xxq = xqf(:, iq)
IF (etf_mem == 3) THEN
! The q-point coordinate is generate on the fly for each q-point
CALL xqf_otf(iq, xxq)
ELSE
xxq = xqf(:, iq)
ENDIF
!
found(:) = 0
DO ik = 1, nkf
@ -1452,6 +2230,15 @@
CALL kpmq_map(xkk, xxq, 1, ind2)
IF (ind1 == 0 .OR. ind2 == 0) CALL errore ('qwindow', 'ind1 or ind2 cannot be 0', 1)
!
IF (etf_mem == 3) THEN
! Bisection method to find the index on the grid of the points inside fsthick
! from the index on the full BZ grid.
CALL bisection(SIZE(map_fst, 1), map_fst, ind1, n_intval, val_intval, pos_intval)
IF (ind1 == 0) CYCLE
CALL bisection(SIZE(map_fst, 1), map_fst, ind2, n_intval, val_intval, pos_intval)
IF (ind2 == 0) CYCLE
ENDIF
!
! Use k-point symmetry
IF (mp_mesh_k) THEN
IF ((MINVAL(ABS(etf_all(:, bztoibz(ind1)) - ef)) < fsthick) .AND. &
@ -1529,7 +2316,12 @@
! Now compute the q-loop doing WS separately for efficiency
IF (use_ws) THEN
DO iq = 1, nqf
xxq = xqf(:, iq)
IF (etf_mem == 3) THEN
! The q-point coordinate is generate on the fly for each q-point
CALL xqf_otf(iq, xxq)
ELSE
xxq = xqf(:, iq)
ENDIF
etf_tmp(:) = zero
found(:) = 0
DO ikl = 1, nkloc
@ -1572,7 +2364,12 @@
ENDDO ! iq
ELSE ! use_ws
DO iq = 1, nqf
xxq = xqf(:, iq)
IF (etf_mem == 3) THEN
! The q-point coordinate is generate on the fly for each q-point
CALL xqf_otf(iq, xxq)
ELSE
xxq = xqf(:, iq)
ENDIF
etf_tmp(:) = zero
found(:) = 0
DO ikl = 1, nkloc
@ -1799,8 +2596,9 @@
USE io_global, ONLY : stdout
USE symm_base, ONLY : nrot
USE elph2, ONLY : bztoibz, nktotf, ixkqf_tr, s_bztoibz_full, xqf, &
s_bztoibz, map_rebal
nkpt_bzfst, map_fst, s_bztoibz, map_rebal
USE epwcom, ONLY : etf_mem, nkf1, nkf2, nkf3, epmatkqread
USE low_lvl, ONLY : create_interval, bisection
!
IMPLICIT NONE
!
@ -1843,7 +2641,38 @@
!
nsym(:) = 0
!
IF (etf_mem < 3) THEN
IF (etf_mem == 3) THEN
!
DO ikbz = 1, nkpt_bzfst
ik = bztoibz(ikbz)
nsym(ik) = nsym(ik) + 1
bztoibz_mat(nsym(ik), ik) = ikbz
ENDDO
!
! We divide map_fst into n_intval intervals
n_intval = NINT(SQRT(REAL(SIZE(map_fst, 1), KIND = DP)))
ALLOCATE(val_intval(n_intval), STAT = ierr)
IF (ierr /= 0) CALL errore('symm_mapping', 'Error allocating val_intval', 1)
ALLOCATE(pos_intval(n_intval), STAT = ierr)
IF (ierr /= 0) CALL errore('symm_mapping', 'Error allocating pos_intval', 1)
! We select 1 point every n_interval
CALL create_interval(SIZE(map_fst, 1), map_fst, n_intval, val_intval, pos_intval)
DO ind = 1, nind
iq = sparse_q(ind)
ik = sparse_k(ind)
! The q-point coordinate is generate on the fly for each q-point
CALL xqf_otf(iq, xxq)
!
CALL kpmq_map(xkf_all(:, ik), xxq, +1, nkq_abs)
!
CALL bisection(SIZE(map_fst, 1), map_fst, nkq_abs, n_intval, val_intval, pos_intval)
! k + q cannot fall outside the points inside fsthick
IF (nkq_abs == 0) CALL errore('ibte', 'Error in mapping the vectors', 1)
!
s_bztoibz_full(ind) = s_bztoibz(nkq_abs)
ixkqf_tr(ind) = bztoibz(nkq_abs)
ENDDO
ELSE
! This call is required because for a epmatkqread restart because then
! qwindow is not called and therefore the map_rebal is not applied
IF (epmatkqread) THEN

391
EPW/src/io_transport.f90
View File

@ -18,7 +18,7 @@
CONTAINS
!
!-----------------------------------------------------------------------
SUBROUTINE print_ibte(iqq, iq, totq, ef0, efcb, first_cycle, ind_tot, ind_totcb, &
SUBROUTINE print_ibte(iqq, iq, totq, xxq, ef0, efcb, first_cycle, ind_tot, ind_totcb, &
lrepmatw2_restart, lrepmatw5_restart, ctype)
!-----------------------------------------------------------------------
!!
@ -26,25 +26,27 @@
!! Only the elements larger than threshold are saved on file.
!!
USE kinds, ONLY : DP, i4b, i8b
USE cell_base, ONLY : omega
USE cell_base, ONLY : omega, at, alat
USE io_global, ONLY : stdout
USE modes, ONLY : nmodes
USE epwcom, ONLY : fsthick, eps_acustic, degaussw, nstemp, vme, ncarrier, &
assume_metal
assume_metal, etf_mem, nqf1, nqf2, nqf3, system_2d
USE pwcom, ONLY : ef
USE elph2, ONLY : ibndmin, etf, nkf, dmef, vmef, wf, wqf, &
epf17, inv_tau_all, inv_tau_allcb, adapt_smearing, &
wkf, dmef, vmef, eta, gtemp, lower_bnd, dos, &
nbndfst, nktotf
USE constants_epw, ONLY : zero, one, two, ryd2mev, kelvin2eV, ryd2ev, eps4, eps8, &
eps6, eps10, bohr2ang, ang2cm
USE constants, ONLY : pi
wkf, dmef, vmef, eta, gtemp, lower_bnd, dos, &
nbndfst, nktotf, vkk_all, carrier_density, &
inv_tau_all_mode, inv_tau_allcb_mode
USE constants_epw, ONLY : zero, one, two, pi, ryd2mev, kelvin2eV, ryd2ev, eps4, eps8, &
eps6, eps20, bohr2ang, ang2cm, hbarJ, eps160
USE constants, ONLY : electronvolt_si
USE io_files, ONLY : diropn
USE control_flags, ONLY : iverbosity
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_var, ONLY : iunepmat, iunepmatcb, iufilibtev_sup, iunrestart, iuntau, &
iunsparseq, iunsparseqcb, iuntaucb
iunsparseq, iunsparseqcb, iuntaucb, iufilmu_q
USE elph2, ONLY : lrepmatw2_merge, lrepmatw5_merge, threshold
#if defined(__MPI)
USE parallel_include, ONLY : MPI_OFFSET_KIND, MPI_SEEK_SET, MPI_INTEGER8, &
@ -79,6 +81,8 @@
#endif
INTEGER, INTENT(in) :: ctype
!! Calculation type: -1 = hole, +1 = electron and 0 = both.
REAL(KIND = DP), INTENT(in) :: xxq(3)
!! Current q-point in crystal coordinate.
REAL(KIND = DP), INTENT(in) :: ef0(nstemp)
!! Fermi level for the temperature itemp
REAL(KIND = DP), INTENT(in) :: efcb(nstemp)
@ -111,6 +115,8 @@
!! Error
INTEGER :: ipool
!! Pool index
INTEGER :: i,j
!! Cartesian index
INTEGER :: ind(npool)
!! Nb of Matrix elements that are non-zero
INTEGER :: indcb(npool)
@ -172,8 +178,6 @@
!! Temporary array to store the scattering rates
REAL(KIND = DP) :: wkf_all(nktotf)
!! Weights from all the cores
REAL(KIND = DP) :: vkk_all(3, nbndfst, nktotf)
!! Velocities from all the cores
REAL(KIND = DP) :: inv_eta(nmodes, nbndfst, nktotf)
!! Inverse of the eta for speed purposes
REAL(KIND = DP) :: etf_all(nbndfst, nktotf)
@ -184,12 +188,18 @@
!! Temporary electronic energy
REAL(KIND = DP) :: w_2
!! Temporary electronic energy
REAL(KIND = DP) :: carrier_density
!! Carrier concentration
REAL(KIND = DP) :: fnk
!! Fermi-Dirac
REAL(KIND = DP) :: tmpq(nmodes)
!! Temporary file for mode resolved scattering rates
REAL(KIND = DP) :: mobilityq(3, 3, nmodes, nstemp)
!! Mode-resolved mobility
REAL(KIND = DP) :: inv_cell
!! cell volume
REAL(KIND = DP) :: mob(3, 3, nmodes)
!! Temporary inverse mobility
REAL(KIND = DP) :: wqf_loc
!! Local q-point weight
REAL(KIND = DP) :: inv_tau_all_MPI(nbndfst, nktotf, nstemp)
!! Auxiliary variables
REAL(KIND = DP) :: inv_tau_allcb_MPI(nbndfst, nktotf, nstemp)
@ -202,6 +212,15 @@
!! The derivative of wgauss: an approximation to the delta function
!
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
!
! Weight of the q-points
IF (etf_mem == 3) THEN
wqf_loc = 1.0d0 / REAL(nqf1 * nqf2 * nqf3, KIND = DP)
ELSE
wqf_loc = wqf(iq)
ENDIF
!
IF (iqq == 1) THEN
!
@ -223,7 +242,48 @@
WRITE(stdout,'(5x,a,1E20.12)') 'Save matrix elements larger than threshold: ', threshold
WRITE(stdout,'(5x," ")')
!
ENDIF
IF (iverbosity == 3) THEN
ALLOCATE(vkk_all(3, nbndfst, nktotf), STAT = ierr)
IF (ierr /= 0) CALL errore('print_ibte', 'Error allocating vkk_all', 1)
wkf_all(:) = zero
vkk_all(:, :, :) = zero
etf_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, nbndfst
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 (.NOT. assume_metal) THEN
ALLOCATE(carrier_density(nstemp), STAT = ierr)
IF (ierr /= 0) CALL errore('print_ibte', 'Error allocating carrier_density', 1)
carrier_density(:) = zero
IF (ncarrier < 0.0) THEN ! VB
CALL carr_density(carrier_density, etf_all, wkf_all, ef0)
ELSE ! CB
CALL carr_density(carrier_density, etf_all, wkf_all, efcb)
ENDIF ! ncarrier
ENDIF ! assume_metal
!
IF (my_pool_id == 0) THEN
OPEN(UNIT = iufilmu_q, FILE = 'mobility_nuq.fmt')
WRITE(iufilmu_q, '(a)') '# Mode-resolved contribution in limiting the carrier mobility (Vs/(cm^2))'
WRITE(iufilmu_q, '(a)') '# \mu(alpha,beta) = 1.0 / (sum_{\nu q} T_{\nu q}(alpha,beta))'
ENDIF
ENDIF ! iverbosity
ENDIF ! iqq == 1
IF (iverbosity == 3) mobilityq(:, :, :, :) = zero
!
! In the case of a restart do not add the first step
IF (first_cycle) THEN
@ -314,7 +374,6 @@
sparsecb_j(:) = zero
sparsecb_t(:) = zero
etf_all(:, :) = zero
vkk_all(:, :, :) = zero
ind(:) = 0
indcb(:) = 0
! loop over temperatures
@ -328,7 +387,11 @@
! Treat phonon frequency and Bose occupation
wq(:) = zero
DO imode = 1, nmodes
wq(imode) = wf(imode, iq)
IF (etf_mem == 3) THEN
wq(imode) = wf(imode, iqq)
ELSE
wq(imode) = wf(imode, iq)
ENDIF
IF (wq(imode) > eps_acustic) THEN
g2_tmp(imode) = 1.0d0
wgq(imode) = wgauss(-wq(imode) * inv_etemp, -99)
@ -383,16 +446,16 @@
!
! Transition probability - See Eq. 41 of arXiv:1908.01733 (2019).
! (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] }
! { [f(E_k) + n(w_q)] * delta[E_k - E_k+q - w_q] +
! [1 - f(E_k) + n(w_q)] * delta[E_k - E_k+q + w_q] }
!
! This is summed over modes
tmp = tmp + two * pi * wqf(iq) * g2 * ((fnk + wgq(imode)) * w0g2 + (one - fnk + wgq(imode)) * w0g1)
tmp = tmp + two * pi * wqf_loc * g2 * ((fnk + wgq(imode)) * w0g2 + (one - fnk + wgq(imode)) * w0g1)
!
! Here we compute the scattering rate - Eq. 64 of arXiv:1908.01733 (2019).
! inv_tau = (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] }
tmp2 = tmp2 + two * pi * wqf(iq) * g2 * ((fmkq + wgq(imode)) * w0g1 + (one - fmkq + wgq(imode)) * w0g2)
tmp2 = tmp2 + two * pi * wqf_loc * g2 * ((fmkq + wgq(imode)) * w0g1 + (one - fmkq + wgq(imode)) * w0g2)
!
ENDDO !imode
inv_tau_all(ibnd, ik + lower_bnd - 1, itemp) = inv_tau_all(ibnd, ik + lower_bnd - 1, itemp) + tmp2
@ -412,6 +475,41 @@
ENDIF
ENDDO !jbnd
ENDDO ! ibnd
!
! Compute the mode-resolved scattering
IF (iverbosity == 3) THEN
DO ibnd = 1, nbndfst
ekk = etf(ibndmin - 1 + ibnd, ikk) - ef0(itemp)
fnk = wgauss(-ekk * inv_etemp, -99)
dfnk = w0gauss(ekk * inv_etemp, -99 ) * inv_etemp
tmpq(:) = zero
DO jbnd = 1, nbndfst
ekq = etf(ibndmin - 1 + jbnd, ikq) - ef0(itemp)
fmkq = wgauss(-ekq * inv_etemp, -99)
DO imode = 1, nmodes
g2 = REAL(epf17(jbnd, ibnd, imode, ik)) * inv_wq(imode) * g2_tmp(imode)
w0g1 = w0gauss((ekk - ekq + wq(imode)) * inv_eta(imode, ibnd, ik), 0) * inv_eta(imode, ibnd, ik)
w0g2 = w0gauss((ekk - ekq - wq(imode)) * inv_eta(imode, ibnd, ik), 0) * inv_eta(imode, ibnd, ik)
tmpq(imode) = tmpq(imode) &
+ two * pi * wqf_loc * g2 * ((fmkq + wgq(imode)) * w0g1 + (one - fmkq + wgq(imode)) * w0g2)
inv_tau_all_mode(imode, ibnd, ik + lower_bnd - 1, itemp) = &
inv_tau_all_mode(imode, ibnd, ik + lower_bnd - 1, itemp) + &
two * pi * wqf_loc * g2 * ((fmkq + wgq(imode)) * w0g1 + (one - fmkq + wgq(imode)) * w0g2)
ENDDO !imode
ENDDO ! jbnd
DO j = 1, 3
DO i = 1, 3
tmp = dfnk * vkk_all(i, ibnd, ik + lower_bnd - 1) * vkk_all(j, ibnd, ik + lower_bnd - 1)
IF (ABS(tmp) > eps20) THEN
DO imode = 1, nmodes
mobilityq(i, j, imode, itemp) = mobilityq(i, j, imode, itemp) + &
wkf_all(ik + lower_bnd - 1) * tmpq(imode) / tmp
ENDDO
ENDIF
ENDDO ! i
ENDDO ! j
ENDDO ! ibnd
ENDIF ! iverbsoity
ENDIF ! ctype
!
! In this case we are also computing the scattering rate for another Fermi level position
@ -440,8 +538,8 @@
g2 = REAL(epf17(jbnd, ibnd, imode, ik)) * inv_wq(imode) * g2_tmp(imode)
w0g1 = w0gauss((ekk - ekq + wq(imode)) * inv_eta(imode, ibnd, ik), 0) * inv_eta(imode, ibnd, ik)
w0g2 = w0gauss((ekk - ekq - wq(imode)) * inv_eta(imode, ibnd, ik), 0) * inv_eta(imode, ibnd, ik)
tmp = tmp + two * pi * wqf(iq) * g2 * ((fnk + wgq(imode)) * w0g2 + (one - fnk + wgq(imode)) * w0g1)
tmp2 = tmp2 + two * pi * wqf(iq) * g2 * ((fmkq + wgq(imode)) * w0g1 + (one - fmkq + wgq(imode)) * w0g2)
tmp = tmp + two * pi * wqf_loc * g2 * ((fnk + wgq(imode)) * w0g2 + (one - fnk + wgq(imode)) * w0g1)
tmp2 = tmp2 + two * pi * wqf_loc * g2 * ((fmkq + wgq(imode)) * w0g1 + (one - fmkq + wgq(imode)) * w0g2)
ENDDO ! imode
inv_tau_allcb(ibnd, ik + lower_bnd - 1, itemp) = inv_tau_allcb(ibnd, ik + lower_bnd - 1, itemp) + tmp2
!
@ -456,6 +554,40 @@
ENDIF
ENDDO !jbnd
ENDDO !ibnd
! Compute the mode-resolved scattering
IF (iverbosity == 3) THEN
DO ibnd = 1, nbndfst
ekk = etf(ibndmin - 1 + ibnd, ikk) - efcb(itemp)
fnk = wgauss(-ekk * inv_etemp, -99)
dfnk = w0gauss(ekk * inv_etemp, -99 ) * inv_etemp
tmpq(:) = zero
DO jbnd = 1, nbndfst
ekq = etf(ibndmin - 1 + jbnd, ikq) - efcb(itemp)
fmkq = wgauss(-ekq * inv_etemp, -99)
DO imode = 1, nmodes
g2 = REAL(epf17(jbnd, ibnd, imode, ik)) * inv_wq(imode) * g2_tmp(imode)
w0g1 = w0gauss((ekk - ekq + wq(imode)) * inv_eta(imode, ibnd, ik), 0) * inv_eta(imode, ibnd, ik)
w0g2 = w0gauss((ekk - ekq - wq(imode)) * inv_eta(imode, ibnd, ik), 0) * inv_eta(imode, ibnd, ik)
tmpq(imode) = tmpq(imode) &
+ two * pi * wqf_loc * g2 * ((fmkq + wgq(imode)) * w0g1 + (one - fmkq + wgq(imode)) * w0g2)
inv_tau_allcb_mode(imode, ibnd, ik + lower_bnd - 1, itemp) = &
inv_tau_allcb_mode(imode, ibnd, ik + lower_bnd - 1, itemp) + &
two * pi * wqf_loc * g2 * ((fmkq + wgq(imode)) * w0g1 + (one - fmkq + wgq(imode)) * w0g2)
ENDDO !imode
ENDDO ! jbnd
DO j = 1, 3
DO i = 1, 3
tmp = dfnk * vkk_all(i, ibnd, ik + lower_bnd - 1) * vkk_all(j, ibnd, ik + lower_bnd - 1)
IF (ABS(tmp) > eps20) THEN
DO imode = 1, nmodes
mobilityq(i, j, imode, itemp) = mobilityq(i, j, imode, itemp) &
+ wkf_all(ik + lower_bnd - 1) * tmpq(imode) / tmp
ENDDO
ENDIF
ENDDO
ENDDO
ENDDO ! ibnd
ENDIF ! iverbsoity
ENDIF ! ctype
ENDIF ! endif fsthick
ENDDO ! end loop on k
@ -464,10 +596,37 @@
CALL mp_sum(ind, world_comm)
CALL mp_sum(indcb, world_comm)
!
IF (iverbosity == 3) THEN
CALL mp_sum(mobilityq, world_comm)
IF (my_pool_id == 0) THEN
WRITE(iufilmu_q, '(a, 3f12.8)') '# q-point (crystal)', xxq(:)
WRITE(iufilmu_q, '(a)') &
'# Temp (K) Mode Phonon freq (meV) T_nuq(alpha, beta) (Vs/cm^2)'
mob(:, :, :) = zero
DO itemp = 1, nstemp
etemp = gtemp(itemp)
mob(:, :, :) = mobilityq(:, :, :, itemp) * (hbarJ * carrier_density(itemp)) &
/ (electronvolt_si * (bohr2ang * ang2cm) ** 2)
DO imode = 1, nmodes
WRITE(iufilmu_q, '(1f12.6, i6, 1f14.8, 3E18.8)') etemp * ryd2ev / kelvin2eV, imode, wq(imode) * ryd2mev, &
mob(1, 1, imode), mob(1, 2, imode), mob(1, 3, imode)
WRITE(iufilmu_q, '(32x, 3E18.8)') mob(2, 1, imode), mob(2, 2, imode), mob(2, 3, imode)
WRITE(iufilmu_q, '(32x, 3E18.8)') mob(3, 1, imode), mob(3, 2, imode), mob(3, 3, imode)
ENDDO
ENDDO
IF (iqq == totq) CLOSE(iufilmu_q)
ENDIF ! my_pool_id
IF (iqq == totq) THEN
DEALLOCATE(vkk_all, STAT = ierr)
IF (ierr /= 0) CALL errore('ibte', 'Error deallocating vkk_all', 1)
DEALLOCATE(carrier_density, STAT = ierr)
IF (ierr /= 0) CALL errore('ibte', 'Error deallocating carrier_density', 1)
ENDIF ! iqq
ENDIF ! iverbosity
! SP - IBTE only with if EPW compiled with MPI
IF (SUM(ind) > 0) THEN
!
IF (my_pool_id == 0 ) ind_tot = ind_tot + SUM(ind)
IF (my_pool_id == 0) ind_tot = ind_tot + SUM(ind)
#if defined(__MPI)
CALL MPI_BCAST(ind_tot, 1, MPI_OFFSET, ionode_id, world_comm, ierr)
#endif
@ -553,6 +712,9 @@
ENDIF ! first_cycle
!
IF (iqq == totq) THEN
ALLOCATE(vkk_all(3, nbndfst, nktotf), STAT = ierr)
IF (ierr /= 0) CALL errore('print_ibte', 'Error allocating vkk_all', 1)
vkk_all(:, :, :) = zero
wkf_all(:) = zero
! Computes the k-velocity
DO ik = 1, nkf
@ -575,6 +737,10 @@
CALL mp_sum(wkf_all, world_comm)
CALL mp_sum(inv_tau_all, world_comm)
CALL mp_sum(inv_tau_allcb, world_comm)
IF (iverbosity == 3) THEN
CALL mp_sum(inv_tau_all_mode, world_comm)
CALL mp_sum(inv_tau_allcb_mode, world_comm)
ENDIF
!
IF (my_pool_id == 0) THEN
! Now write total number of q-point inside and k-velocity
@ -611,6 +777,24 @@
ENDDO
CLOSE(iufilibtev_sup)
!
! Save the mode resolvedinv_tau and inv_tau_all_mode on file (formatted)
IF (iverbosity == 3) THEN
OPEN(iufilibtev_sup, FILE = 'inv_tau_mode.fmt', FORM = 'formatted')
WRITE(iufilibtev_sup, '(a)') '# Hole relaxation time [Multiply the relaxation time by 20670.6944033 to get 1/ps] '
WRITE(iufilibtev_sup, '(a)') '# itemp kpt ibnd imode energy [Ry] relaxation time [Ry]'
DO itemp = 1, nstemp
DO ik = 1, nktotf
DO ibnd = 1, nbndfst
DO imode = 1, nmodes
WRITE(iufilibtev_sup, '(i5,i8,i6,i6,2E22.12)') itemp, ik, ibnd, imode, etf_all(ibnd, ik), &
inv_tau_all_mode(imode, ibnd, ik, itemp)
ENDDO
ENDDO
ENDDO
ENDDO
CLOSE(iufilibtev_sup)
ENDIF
!
! Save the inv_tau and inv_tau_all on file (formatted)
OPEN(iufilibtev_sup, FILE = 'inv_taucb.fmt', FORM = 'formatted')
WRITE(iufilibtev_sup, '(a)') '# Electron relaxation time [Multiply the relaxation time by 20670.6944033 to get 1/ps] '
@ -624,49 +808,58 @@
ENDDO
CLOSE(iufilibtev_sup)
!
IF (iverbosity == 3) THEN
OPEN(iufilibtev_sup, FILE = 'inv_taucb_mode.fmt', FORM = 'formatted')
WRITE(iufilibtev_sup, '(a)') '# Electron relaxation time [Multiply the relaxation time by 20670.6944033 to get 1/ps] '
WRITE(iufilibtev_sup, '(a)') '# itemp kpt ibnd imode energy [Ry] relaxation time [Ry]'
DO itemp = 1, nstemp
DO ik = 1, nktotf
DO ibnd = 1, nbndfst
DO imode = 1, nmodes
WRITE(iufilibtev_sup, '(i5,i8,i6,i6,2E22.12)') itemp, ik, ibnd, imode, etf_all(ibnd, ik), &
inv_tau_allcb_mode(imode, ibnd, ik, itemp)
ENDDO
ENDDO
ENDDO
ENDDO
CLOSE(iufilibtev_sup)
ENDIF
!
ENDIF ! master
!
! Now print the carrier density for checking (for non-metals)
IF (.NOT. assume_metal) THEN
DO itemp = 1, nstemp
etemp = gtemp(itemp)
carrier_density = 0.0
!
IF (ncarrier < 0.0) THEN ! VB
DO ik = 1, nkf
DO ibnd = 1, nbndfst
! 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)
ALLOCATE(carrier_density(nstemp), STAT = ierr)
IF (ierr /= 0) CALL errore('print_ibte', 'Error allocating carrier_density', 1)
carrier_density(:) = zero
IF (ncarrier < 0.0) THEN ! VB
CALL carr_density(carrier_density, etf_all, wkf_all, ef0)
IF (system_2d) THEN
carrier_density = carrier_density * inv_cell * (bohr2ang * ang2cm)**(-2.0d0)
ELSE
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
ELSE ! CB
DO ik = 1, nkf
DO ibnd = 1, nbndfst
! This selects only valence bands for hole conduction
IF (etf_all (ibnd, ik + lower_bnd - 1) > efcb(itemp)) THEN
! energy at k (relative to Ef)
ekk = etf_all(ibnd, ik + lower_bnd - 1) - efcb(itemp)
fnk = wgauss(-ekk / etemp, -99)
! The wkf(ikk) already include a factor 2
carrier_density = carrier_density + wkf_all(ik + lower_bnd - 1) * fnk
ENDIF
ENDDO
ENDDO
CALL mp_sum(carrier_density, world_comm)
ENDIF
DO itemp = 1, nstemp
etemp = gtemp(itemp)
WRITE(stdout, '(5x, 1f8.3, 1f12.4, 1E19.6)') etemp * ryd2ev / kelvin2eV, ef0(itemp) * ryd2ev, carrier_density(itemp)
ENDDO
ELSE ! CB
CALL carr_density(carrier_density, etf_all, wkf_all, efcb)
IF (system_2d) THEN
carrier_density = carrier_density * inv_cell * (bohr2ang * ang2cm)**(-2.0d0)
ELSE
carrier_density = carrier_density * inv_cell * (bohr2ang * ang2cm)**(-3)
WRITE(stdout,'(5x, 1f8.3, 1f12.4, 1E19.6)') etemp * ryd2ev / kelvin2eV, efcb(itemp) * ryd2ev, carrier_density
ENDIF ! ncarrier
ENDDO
ENDIF
ENDIF
DO itemp = 1, nstemp
etemp = gtemp(itemp)
WRITE(stdout, '(5x, 1f8.3, 1f12.4, 1E19.6)') etemp * ryd2ev / kelvin2eV, efcb(itemp) * ryd2ev, carrier_density(itemp)
ENDDO
ENDIF ! ncarrier
DEALLOCATE(carrier_density, STAT = ierr)
IF (ierr /= 0) CALL errore('print_ibte', 'Error deallocating carrier_density', 1)
ENDIF ! assume_metal
DEALLOCATE(vkk_all, STAT = ierr)
IF (ierr /= 0) CALL errore('print_ibte', 'Error deallocating vkk_all', 1)
ENDIF ! iqq
!
RETURN
@ -674,6 +867,82 @@
END SUBROUTINE print_ibte
!-----------------------------------------------------------------------
!
!-----------------------------------------------------------------------
SUBROUTINE carr_density(carrier_density, etf_all, wkf_all, ef0)
!-----------------------------------------------------------------------
!!
!! This routine computes the carrier density (in a.u.)
!!
USE kinds, ONLY : DP
USE epwcom, ONLY : ncarrier, nstemp
USE elph2, ONLY : nbndfst, gtemp, nktotf, lower_bnd, nkf
USE mp, ONLY : mp_sum
USE mp_global, ONLY : world_comm
!
IMPLICIT NONE
!
REAL(KIND = DP), INTENT(inout) :: carrier_density(nstemp)
!! Carrier density
REAL(KIND = DP), INTENT(in) :: etf_all(nbndfst, nktotf)
!! Eigen-energies on the fine grid collected from all pools in parallel case
REAL(KIND = DP), INTENT(in) :: wkf_all(nktotf)
!! Weights from all the cores
REAL(KIND = DP), INTENT(in) :: ef0(nstemp)
!! Fermi level for the temperature itemp
!
! Local variables
INTEGER :: itemp
!! temperature index
INTEGER :: ik
!! k-point index
INTEGER :: ibnd
!! band index
REAL(KIND = DP) :: etemp
!! Temperature in Ry (this includes division by kb)
REAL(KIND = DP) :: ekk
!! Energy relative to Fermi level: $$\varepsilon_{n\mathbf{k}}-\varepsilon_F$$
REAL(KIND = DP) :: fnk
!! Fermi-Dirac occupation function
REAL(KIND = DP), EXTERNAL :: wgauss
!! Compute the approximate theta function. Here computes Fermi-Dirac
!
carrier_density(:) = 0.0
DO itemp = 1, nstemp
etemp = gtemp(itemp)
IF (ncarrier < 0.0) THEN ! VB
DO ik = 1, nkf
DO ibnd = 1, nbndfst
! 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(itemp) = carrier_density(itemp) + wkf_all(ik + lower_bnd - 1) * (1.0d0 - fnk)
ENDIF
ENDDO
ENDDO
ELSE ! CB
DO ik = 1, nkf
DO ibnd = 1, nbndfst
! 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(itemp) = carrier_density(itemp) + wkf_all(ik + lower_bnd - 1) * fnk
ENDIF
ENDDO
ENDDO
ENDIF ! ncarrier
ENDDO
CALL mp_sum(carrier_density, world_comm)
!
!-----------------------------------------------------------------------
END SUBROUTINE carr_density
!-----------------------------------------------------------------------
!
!----------------------------------------------------------------------------
SUBROUTINE fin_write(iter, F_in, av_mob_old, elec)
!----------------------------------------------------------------------------
@ -1282,7 +1551,7 @@
IF (exst) THEN
! Hole (or metals)
IF ((int_mob .AND. carrier) .OR. ((.NOT. int_mob .AND. carrier) .AND. (ncarrier < 1E5)) &
.OR. assume_metal) THEN
.OR. assume_metal) THEN
!
filint = './' // ADJUSTL(TRIM(dirname(1))) // '/'//TRIM(prefix) // '.epmatkq1' // '_' // TRIM(my_pool_id_ch)
INQUIRE(FILE = filint, EXIST = exst2)

27
EPW/src/io_var.f90
View File

@ -20,26 +20,27 @@
PRIVATE
SAVE
!
PUBLIC :: lambda_phself, linewidth_phself, linewidth_elself, iospectral, &
iua2ffil, iudosfil, iufillambda, iuqdos, iufe, iufilker, &
iufilgap, iospectral_sup, iua2ftrfil, iufilgapFS, iufillambdaFS, &
PUBLIC :: lambda_phself, linewidth_phself, linewidth_elself, iospectral, &
iua2ffil, iudosfil, iufillambda, iuqdos, iufe, iufilker, iuquad, &
iufilgap, iospectral_sup, iua2ftrfil, iufilgapFS, iufillambdaFS, &
iospectral_cum, iuwanep, iuwane, iunukk, iudvscf, iuqpeig, iures, &
iuint3paw
PUBLIC :: epwdata, iundmedata, iunvmedata, iunksdata, iudyn, iukgmap, iuepb,&
PUBLIC :: epwdata, iundmedata, iunvmedata, iunksdata, iudyn, iukgmap, iuepb, &
iufilfreq, iufilegnv, iufileph, iufilkqmap, iunpattern, iufilmu_q, &
iufilikmap, iueig, iunepmatwp, iunepmatwe, iunkf, iunqf, &
iufileig, iukmap, crystal, iunifc, iunimem, iunepmatwp2, iufilFS
iufilikmap, iueig, iunepmatwp, iunepmatwe, iunkf, iunqf, iufilFS, &
iufileig, iukmap, crystal, iunifc, iunimem, iunepmatwp2
PUBLIC :: iuwinfil, iun_plot, iuprojfil, iudecayH, iudecayP, &
iudecaydyn, iudecayv, iunnkp, iuamn, iummn, iubvec
PUBLIC :: iufilsigma, iufilseebeck, iufilkappael, iufilkappa, iufilscatt_rate,&
PUBLIC :: iufilsigma, iufilseebeck, iufilkappael, iufilkappa, iufilscatt_rate, &
iufilFi_all, iufilsigma_all, iufiltau_all, iuindabs, iuntau, iuntaucb, &
iufilesigma_all, epwbib
PUBLIC :: iunsparseq, iunsparsek, iunsparsei, iunsparsej, iunsparset, iunselecq, &
iunsparseqcb, iunsparsekcb, iunsparseicb, iunsparsejcb, iunsparsetcb, &
iunrestart, iufilibtev_sup, iunepmat, iunepmatcb, iufilF, iufilmu_nk, iunepmat_merge,&
iunsparseqcb, iunsparsekcb, iunsparseicb, iunsparsejcb, iunsparsetcb, &
iunrestart, iufilibtev_sup, iunepmat, iunepmatcb, iufilF, iufilmu_nk, &
iunsparseq_merge, iunsparsek_merge, iunsparsei_merge,iunsparsej_merge, &
iunsparset_merge, iunepmatcb_merge, iunsparseqcb_merge, iunsparsekcb_merge,&
iunsparseicb_merge, iunsparsejcb_merge, iunsparsetcb_merge
iunsparset_merge, iunepmatcb_merge, iunsparseqcb_merge, &
iunsparseicb_merge, iunsparsejcb_merge, iunsparsetcb_merge, &
iunsparsekcb_merge, iunepmat_merge
!
! Output of physically relevant quantities (60-100)
@ -67,9 +68,8 @@
INTEGER :: iufillambdaFS = 74 ! Electron-phonon coupling strength on FS with k-points
INTEGER :: iospectral_cum = 75 ! Electronic spectral function with the cumulant method
! [specfun_cum##.elself]
!DBSP : iukgmap was 96. Should be the same as set_kplusq.f90.
INTEGER :: iunukk = 77 ! Unit with rotation matrix U(k) from wannier code
INTEGER :: iures = 78 ! Resistivity in metals using Ziman formula [.res]
INTEGER :: iuquad = 78 ! Unit to read the quadrupole tensor from file
INTEGER :: iudvscf = 80 ! Unit for the dvscf_q file
INTEGER :: iudyn = 81 ! Unit for the dynamical matrix file
INTEGER :: iufilkqmap = 82 ! Map of k+q
@ -159,6 +159,7 @@
INTEGER :: iufilesigma_all = 260 ! Sigmar_all and Sigmai_all file to retart spectral calculation
INTEGER :: iufilmu_nk = 261 ! $\mu_{nk}^{\alpha\beta}$ in mobility_nk.fmt file
INTEGER :: iufilmu_q = 262 ! $\mu_{\nu q}^{\alpha\beta}$ in mobility_nuq.fmt mode
INTEGER :: iures = 263 ! Resistivity in metals using Ziman formula [.res]
!
! Output quantities related to Indirect absorption (301-325)
INTEGER :: iuindabs = 301 ! Indirect absorption data

290
EPW/src/low_lvl.f90
View File

@ -1121,8 +1121,6 @@
rmelt = DBLE(imelt) * 4.d0 / 1073741824.d0 ! 4 bytes per number, value in Gb
IF (vmelt == 2) &
rmelt = 2.d0 * rmelt ! 8 bytes per number, value in Gb
!WRITE(stdout, '(/, 5x, a, a, f9.6, a)') "Memory added/subtracted in mem_size:", &
! " ~= ", rmelt, " Gb"
rmelt = rmelt + memlt_pool(my_pool_id + 1)
!
memlt_pool(:) = zero
@ -1200,8 +1198,6 @@
imelt = imelt * nqstep
ENDIF
rmelt = DBLE(imelt) * 8.d0 / 1073741824.d0 ! 8 bytes per number, value in Gb
!WRITE(stdout, '(/, 5x, a, a, f9.6, a)') "Memory added/subtracted in memlt:", &
! " ~= ", rmelt, " Gb"
rmelt = rmelt + memlt_pool(my_pool_id + 1)
!
memlt_pool(:) = zero
@ -1237,6 +1233,292 @@
END SUBROUTINE memlt_eliashberg
!-----------------------------------------------------------------------
!
!--------------------------------------------------------------------------
SUBROUTINE create_interval(size_v, v, n_intval, val_intval, pos_intval)
!--------------------------------------------------------------------------
!!
!! This routine divide an integer vector "v" of size "size_v" into "n_intval" intervals
!! The routine then store the first element of each intervals into "val_intval"
!! and store their position in "pos_intval".
!!
IMPLICIT NONE
!
INTEGER, INTENT(in) :: size_v
!! Size of vector to bisect
INTEGER, INTENT(in) :: v(size_v)
!! Vector to bisect
INTEGER, INTENT(in) :: n_intval
!! Number of intervals
INTEGER, INTENT(out) :: val_intval(n_intval)
!! Value of the first element of each intervals
INTEGER, INTENT(out) :: pos_intval(n_intval)
!! Position of the first element of each intervals
!
! Local variables
INTEGER :: nkl
!! Size of each intervals
INTEGER :: nkr
!! Remaining of the division of the full vector by nkl
INTEGER :: i
!! Index looping on the invervals
!
! Initialize
val_intval(:) = 0
pos_intval(:) = 0
!
! We want to have n_intval indexes, i.e. n_intval-1 intervals
nkl = size_v / (n_intval - 1)
nkr = size_v - nkl * (n_intval - 1)
!
! the reminder goes to the first nkr intervals (0...nkr-1)
!
DO i = 1, n_intval
pos_intval(i) = nkl * (i - 1)
IF (i < nkr) pos_intval(i) = pos_intval(i) + i
IF (i >= nkr) pos_intval(i) = pos_intval(i) + nkr
ENDDO
!
DO i = 1, n_intval
val_intval(i) = v(pos_intval(i))
ENDDO
!
!--------------------------------------------------------------------------
END SUBROUTINE create_interval
!--------------------------------------------------------------------------
!
!--------------------------------------------------------------------------
SUBROUTINE bisection(size_v, v, ind, n_intval, val_intval, pos_intval)
!--------------------------------------------------------------------------
!!
!! The subroutine first perform a pre-serach to determine in which intervals
!! the index "ind" lies.
!! Then the subroutines find the position of the index "ind" within that interaval.
!!
USE kinds, ONLY : DP
!
IMPLICIT NONE
!
INTEGER, INTENT(in) :: size_v
!! Size of vector to bisect
INTEGER, INTENT(in) :: v(size_v)
!! Vector to bisect
INTEGER, INTENT(in) :: n_intval
!! Number of intervals for the pre search
INTEGER, INTENT(in) :: val_intval(n_intval)
!! Value of the first element of each intervals
INTEGER, INTENT(in) :: pos_intval(n_intval)
!! Position of the first element of each intervals
INTEGER, INTENT(inout) :: ind
!! In entry, index to find in the vector; on exit, position of the element;
!! If 0 on RETURN, the element is not present in the list
!
! Local variable
INTEGER :: it
!! Iteration index
INTEGER :: lp
!! Left pointer
INTEGER :: rp
!! Right pointer
INTEGER :: cp
!! Center pointer
INTEGER :: nit
!! Number of iterations
INTEGER :: prod
!! Product to determine on which side of the interval we are
INTEGER :: prod_2
!! Product
INTEGER :: ierr
!! Error number
INTEGER :: subsize
!! Size of the chunk of v we are considering
INTEGER :: pre_minloc
!! Minimum location of presearch
INTEGER :: pre_minval
!! Minimum value of presearch
INTEGER, ALLOCATABLE :: v_red(:)
!! Reduced vector for bisection
INTEGER, ALLOCATABLE :: v_sgn(:)
!! v - ind
!
! 1) Deal with special cases
!
! The point is not within the fsthick window ==> return 0
IF (ind > v(size_v) .OR. (ind < v(1))) THEN
ind = 0
RETURN
ENDIF
!
! Look at the first element of each intervals.
pre_minloc = MINLOC(ABS(val_intval(:) - ind), 1)
pre_minval = MINVAL(ABS(val_intval(:) - ind), 1)
!
! The ind is one of those first element (special case) - we are done
IF (pre_minval == 0) THEN
ind = pos_intval(pre_minloc)
RETURN
ENDIF
!
! The ind is the second or one before last element (special case treated here because the
! algo below cannot deal with the two extreme cases.
! We compute the lower left bound and upper right bound. The ind is between those two bounds.
IF (pre_minloc == 1) THEN
lp = pos_intval(1)
rp = pos_intval(2)
ELSEIF (pre_minloc == n_intval) THEN
lp = pos_intval(n_intval - 1)
rp = pos_intval(n_intval)
ELSE
!
! 2) Do a pre-search to deterine in which intervals the index lies.
!
! The sign of the product tels us on which side of the interval does the index ind lies.
IF ( val_intval(pre_minloc) - ind /= 0 .AND. val_intval(pre_minloc - 1) - ind /= 0) THEN
prod = (val_intval(pre_minloc) - ind) / ABS(val_intval(pre_minloc) - ind) &
* (val_intval(pre_minloc - 1) - ind) / ABS(val_intval(pre_minloc - 1) - ind)
ELSE
prod = 0
ENDIF
!
IF (prod < 0) THEN
! Then the correspondence is in between pos_intval(pre_minloc-1) and pos_intval(pre_minloc)
lp = pos_intval(pre_minloc - 1)
rp = pos_intval(pre_minloc)
ELSEIF (prod > 0) THEN
! Then the correspondence is in between pos_intval(pre_minloc) and pos_intval(pre_minloc+1)
lp = pos_intval(pre_minloc)
rp = pos_intval(pre_minloc + 1)
ELSEIF (prod == 0) THEN
! It cannot be that val_intval(pre_minloc)-ind) == 0 because we already checked
ind = pos_intval(pre_minloc - 1)
RETURN
ENDIF
ENDIF
!
subsize = rp - lp + 1
ALLOCATE(v_red(subsize), STAT = ierr)
IF (ierr /= 0) CALL errore('bisection', 'Error allocating v_red', 1)
ALLOCATE(v_sgn(subsize), STAT = ierr)
IF (ierr /= 0) CALL errore('bisection', 'Error allocating v_sgn', 1)
!
!Shift lp to 1 and rp to subsize
IF (pre_minloc == 1) THEN
v_red(:) = v(pos_intval(1):pos_intval(2))
lp = lp - pos_intval(1) + 1
rp = rp - pos_intval(1) + 1
ELSEIF (pre_minloc == n_intval) THEN
v_red(:) = v(pos_intval(n_intval - 1):pos_intval(n_intval))
lp = lp - pos_intval(n_intval - 1) + 1
rp = rp - pos_intval(n_intval - 1) + 1
ELSE
IF (prod < 0) THEN
v_red(:) = v(pos_intval(pre_minloc - 1):pos_intval(pre_minloc))
lp = lp - pos_intval(pre_minloc - 1) + 1
rp = rp - pos_intval(pre_minloc - 1) + 1
ELSEIF (prod > 0) THEN
v_red(:) = v(pos_intval(pre_minloc):pos_intval(pre_minloc + 1))
lp = lp - pos_intval(pre_minloc) + 1
rp = rp - pos_intval(pre_minloc) + 1
ENDIF
ENDIF
!
! 3) Do a bisection on the interval
!
v_sgn(:) = v_red(:) - ind
!
! Each iteration of the bisection method divide the range by 2 so that the
! maximum number of iteration is log2(subsize). We multiply by 2 for safety.
nit = (NINT(LOG(REAL(subsize, KIND = DP)) / LOG(2.0d0)) + 1) * 2 !Safe range
! Add call errore if it == nit
!
bisec : DO it = 1, nit
!
IF (it == nit) CALL errore('bisection', 'Maximum number of iteration reached in bisection', 1)
!
! Check if we found a correspondence
IF (v_sgn(lp) == 0) THEN
ind = lp
IF (pre_minloc == 1) THEN
ind = ind + pos_intval(1) - 1
EXIT bisec
ELSEIF (pre_minloc == n_intval) THEN
ind = ind + pos_intval(n_intval - 1) - 1
EXIT bisec
ELSE
IF (prod < 0) THEN
ind = ind + pos_intval(pre_minloc - 1) - 1
ELSEIF (prod > 0) THEN
ind = ind + pos_intval(pre_minloc) - 1
ENDIF
EXIT bisec
ENDIF
ELSEIF (v_sgn(rp) == 0) THEN
ind = rp
IF (pre_minloc == 1) THEN
ind = ind + pos_intval(1) - 1
EXIT bisec
ELSEIF (pre_minloc == n_intval) THEN
ind = ind + pos_intval(n_intval - 1) - 1
EXIT bisec
ELSE
IF (prod < 0) THEN
ind = ind + pos_intval(pre_minloc - 1) - 1
ELSEIF (prod > 0) THEN
ind = ind + pos_intval(pre_minloc) - 1
ENDIF
EXIT bisec
ENDIF
ENDIF
! v_sgn(lp) and v_sgn(rp) cannot be 0 at this point
prod_2 = (v_sgn(lp) / ABS(v_sgn(lp))) * (v_sgn(rp) / ABS(v_sgn(rp)))
!
! If prod not 0 but they are contiguous, ind = 0
IF (lp + 1 == rp) THEN
ind = 0
EXIT bisec
ENDIF
! Check for the case prod > 0
IF (prod_2 > 0) THEN
CALL errore('bisection', 'Error in bisection algorithm', 1)
ENDIF
! After the checks, move lp or rp
IF (MOD(subsize, 2) == 0) THEN
cp = lp + subsize / 2 - 1
ELSE
cp = lp + (subsize + 1) / 2 - 1
ENDIF
IF (v_sgn(cp) == 0) THEN
ind = cp
IF (pre_minloc == 1) THEN
ind = ind + pos_intval(1) - 1
EXIT bisec
ELSEIF (pre_minloc == n_intval) THEN
ind = ind + pos_intval(n_intval - 1) - 1
EXIT bisec
ELSE
IF (prod < 0) THEN
ind = ind + pos_intval(pre_minloc - 1) - 1
ELSEIF (prod > 0) THEN
ind = ind + pos_intval(pre_minloc) - 1
ENDIF
EXIT bisec
ENDIF
ELSE
! v_sgn(lp) and v_sgn(cp) cannot be 0 at this point
prod_2 = (v_sgn(lp) / ABS(v_sgn(lp))) * (v_sgn(cp) / ABS(v_sgn(cp)))
ENDIF
IF (prod_2 < 0) THEN
rp = cp
ELSE
lp = cp
ENDIF
subsize = rp - lp + 1
IF (rp < lp) CALL errore('bisection', 'Error in bisection algorithm', 1)
ENDDO bisec
!
!--------------------------------------------------------------------------
END SUBROUTINE bisection
!--------------------------------------------------------------------------
!
!----------------------------------------------------------------------
SUBROUTINE s_crystocart(s, sr, at, bg)
!----------------------------------------------------------------------

293
EPW/src/printing.f90
View File

@ -559,7 +559,8 @@
SUBROUTINE compute_sigma(f_out, vkk_all, wkf_all, sigma, fi_check)
!-----------------------------------------------------------------------
!!
!! Computes the conductivity tensor without using symetries
!! Computes the conductivity tensor without using symetries
!! With or without B-field
!!
!----------------------------------------------------------------------
USE kinds, ONLY : DP
@ -1281,6 +1282,296 @@
!----------------------------------------------------------------------------
END SUBROUTINE plot_fermisurface
!----------------------------------------------------------------------------
!
!-----------------------------------------------------------------------
SUBROUTINE print_mob_b(f_out_b, vkk_all_b, etf_all_b, wkf_all_b, ef0, &
carrier_density, sigma, max_mob)
!-----------------------------------------------------------------------
!!
!! This routine prints the mobility without k-point symmetry with finite B-field
!!
!-----------------------------------------------------------------------
USE kinds, ONLY : DP
USE epwcom, ONLY : ncarrier, nstemp, assume_metal
USE elph2, ONLY : nbndfst, nkpt_bztau_max, gtemp
USE constants_epw, ONLY : zero, two, pi, kelvin2eV, ryd2ev, eps10, &
bohr2ang, ang2cm, hbarJ
USE constants, ONLY : electron_si
USE mp, ONLY : mp_sum
!
IMPLICIT NONE
!
REAL(KIND = DP), INTENT(in) :: f_out_b(3, nbndfst, nkpt_bztau_max, nstemp)
!! Occupation function produced by SERTA or IBTE
REAL(KIND = DP), INTENT(in) :: vkk_all_b(3, nbndfst, nkpt_bztau_max)
!! Velocity
REAL(KIND = DP), INTENT(in) :: etf_all_b(nbndfst, nkpt_bztau_max)
!! Eigenenergies of k
REAL(KIND = DP), INTENT(in) :: wkf_all_b(nkpt_bztau_max)
!! Weight of k
REAL(KIND = DP), INTENT(in) :: ef0(nstemp)
!! The Fermi level
REAL(KIND = DP), INTENT(inout) :: carrier_density(nstemp)
!! Carrier density [nb of carrier per unit cell]
REAL(KIND = DP), INTENT(inout) :: sigma(3, 3, nstemp)
!! Conductivity
REAL(KIND = DP), INTENT(inout), OPTIONAL :: max_mob(nstemp)
!! The maximum mobility computed by thr prtmob routine.
!
! Local variables
INTEGER :: itemp
!! temperature index
INTEGER :: ik
!! k-point index
INTEGER :: ibnd
!! band index
REAL(KIND = DP) :: etemp
!! Temperature in Ry (this includes division by kb)
REAL(KIND = DP) :: sigma_tmp(3, 3)
!! Electrical conductivity
REAL(KIND = DP) :: ekk
!! Energy relative to Fermi level: $$\varepsilon_{n\mathbf{k}}-\varepsilon_F$$
REAL(KIND = DP) :: fnk
!! Fermi-Dirac occupation function
REAL(KIND = DP) :: Fi_check(3)
!! Sum rule on population
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
!
IF (PRESENT(max_mob)) THEN
max_mob(:) = zero
ENDIF
CALL prtheader_mob()
DO itemp = 1, nstemp
carrier_density(itemp) = 0.0
etemp = gtemp(itemp)
sigma_tmp(:, :) = zero
fi_check(:) = zero
DO ik = 1, nkpt_bztau_max
DO ibnd = 1, nbndfst
! energy at k (relative to Ef)
ekk = etf_all_b(ibnd, ik) - ef0(itemp)
fnk = wgauss(-ekk / etemp, -99)
IF (etf_all_b(ibnd, ik) < ef0(itemp) .AND. ncarrier < -1E5 .AND. .NOT. assume_metal) THEN
CALL compute_sigma(f_out_b(:, ibnd, ik, itemp), vkk_all_b(:, ibnd, ik), wkf_all_b(ik), sigma_tmp, fi_check)
! The wkf(ikk) already include a factor 2
carrier_density(itemp) = carrier_density(itemp) + wkf_all_b(ik) * (1.0d0 - fnk)
ELSEIF (etf_all_b(ibnd, ik) > ef0(itemp) .AND. ncarrier > 1E5 .AND. .NOT. assume_metal) THEN
CALL compute_sigma(f_out_b(:, ibnd, ik, itemp), vkk_all_b(:, ibnd, ik), wkf_all_b(ik), sigma_tmp, fi_check)
! The wkf(ikk) already include a factor 2
carrier_density(itemp) = carrier_density(itemp) + wkf_all_b(ik) * fnk
ELSEIF (assume_metal) THEN
! sum on all bands for metals
CALL compute_sigma(f_out_b(:, ibnd, ik, itemp), vkk_all_b(:, ibnd, ik), wkf_all_b(ik), sigma_tmp, fi_check)
carrier_density(itemp) = carrier_density(itemp) + wkf_all_b(ik) * fnk
ENDIF
ENDDO ! ibnd
ENDDO ! ik
IF (PRESENT(max_mob)) THEN
CALL prtmob(itemp, sigma_tmp, carrier_density(itemp), fi_check, ef0(itemp), etemp, max_mob(itemp))
ELSE
CALL prtmob(itemp, sigma_tmp, carrier_density(itemp), fi_check, ef0(itemp), etemp)
ENDIF
sigma(:, :, itemp) = sigma_tmp(:, :)
ENDDO ! itemp
!-----------------------------------------------------------------------
END SUBROUTINE print_mob_b
!-----------------------------------------------------------------------
!
!-----------------------------------------------------------------------
SUBROUTINE print_hall(carrier_density, sigma_serta, sigma_bte, sigmab_serta, sigmab_bte)
!-----------------------------------------------------------------------
!!
!! This routine print the final conductivity, mobility and Hall factor
!!
USE kinds, ONLY : DP
USE epwcom, ONLY : system_2d, nstemp, bfieldx, bfieldy, bfieldz
USE low_lvl, ONLY : matinv3
USE io_global, ONLY : stdout
USE cell_base, ONLY : omega, at, alat
USE elph2, ONLY : gtemp
USE constants_epw, ONLY : zero, kelvin2eV, ryd2ev, eps80, cm2m, &
bohr2ang, ang2cm, hbarJ
USE constants, ONLY : electron_si
!
IMPLICIT NONE
!
REAL(KIND = DP), INTENT(in) :: carrier_density(nstemp)
!! Carrier density [nb of carrier per unit cell]
REAL(KIND = DP), INTENT(in) :: sigma_serta(3, 3, nstemp)
!! SERTA conductivity tensor without Magnetic field.
REAL(KIND = DP), INTENT(in) :: sigma_bte(3, 3, nstemp)
!! BTE conductivity tensor without Magnetic field.
REAL(KIND = DP), INTENT(in) :: sigmab_serta(3, 3, nstemp)
!! SERTA conductivity tensor with Magnetic field.
REAL(KIND = DP), INTENT(in) :: sigmab_bte(3, 3, nstemp)
!! BTE conductivity tensor with Magnetic field.
!
! Local variables
INTEGER :: itemp
!! Temperature index
REAL(KIND = DP) :: carrier_density_cm(nstemp)
!! Carrier density (cm^(-d))
REAL(KIND = DP) :: etemp
!! Temperature value in Ry
REAL(KIND = DP) :: b_norm
!! Norm of the B-field
REAL(KIND = DP) :: inv_cell
!! Inverse of the volume or Area
REAL(KIND = DP) :: mob_serta(3, 3, nstemp)
!! SERTA mobility tensor without Magnetic field.
REAL(KIND = DP) :: mob_bte(3, 3, nstemp)
!! BTE mobility tensor without Magnetic field.
REAL(KIND = DP) :: mobb_serta(3, 3, nstemp)
!! SERTA mobility tensor with Magnetic field.
REAL(KIND = DP) :: mobb_bte(3, 3, nstemp)
!! BTE mobility tensor with Magnetic field.
REAL(KIND = DP) :: sigma_serta_si(3, 3, nstemp)
!! SERTA conductivity tensor without Magnetic field in SI unit.
REAL(KIND = DP) :: sigma_bte_si(3, 3, nstemp)
!! BTE conductivity tensor without Magnetic field in SI unit.
REAL(KIND = DP) :: sigmab_serta_si(3, 3, nstemp)
!! SERTA conductivity tensor with Magnetic field in SI unit.
REAL(KIND = DP) :: sigmab_bte_si(3, 3, nstemp)
!! BTE conductivity tensor with Magnetic field in SI unit.
REAL(KIND = DP) :: hall_serta(3, 3, nstemp)
!! Hall factor
REAL(KIND = DP) :: hall(3, 3, nstemp)
!! Hall factor
REAL(KIND = DP) :: sigma_inv(3, 3, nstemp)
!! Inverse conductivity tensor
REAL(KIND = DP) :: mob_inv(3, 3, nstemp)
!! Inverse mobility tensor
!
! Convert carrier number in true carrier density
carrier_density_cm(:) = zero
DO itemp = 1, nstemp
IF (system_2d) THEN
inv_cell = (at(3, 3) * alat) / omega
carrier_density_cm(itemp) = carrier_density(itemp) * (inv_cell * (bohr2ang * ang2cm)**(-2))
ELSE
inv_cell = 1.0d0 / omega
carrier_density_cm(itemp) = carrier_density(itemp) * (inv_cell * (bohr2ang * ang2cm)**(-3))
ENDIF
!
mob_serta(:, :, itemp) = (sigma_serta(:, :, itemp) * electron_si * (bohr2ang * ang2cm)**2) &
/ (carrier_density(itemp) * hbarJ)
mob_bte(:, :, itemp) = (sigma_bte(:, :, itemp) * electron_si * (bohr2ang * ang2cm)**2) &
/ (carrier_density(itemp) * hbarJ)
mobb_serta(:, :, itemp) = (sigmab_serta(:, :, itemp) * electron_si * (bohr2ang * ang2cm)**2) &
/ (carrier_density(itemp) * hbarJ)
mobb_bte(:, :, itemp) = (sigmab_bte(:, :, itemp) * electron_si * (bohr2ang * ang2cm)**2) &
/ (carrier_density(itemp) * hbarJ)
!
! Convert conductivity tensor in SI units [Siemens m^-1=Coulomb s^-1 V^-1 m^-d ]
! in 3d: cm^2 s^-1 V^-1 * (cm ^-2 cmtom^-1 C) = Coulomb s^-1 V^-1
IF (system_2d) THEN
sigma_serta_si(:, :, itemp) = mob_serta(:, :, itemp) * (electron_si * carrier_density_cm(itemp))
sigma_bte_si(:, :, itemp) = mob_bte(:, :, itemp) * (electron_si * carrier_density_cm(itemp))
sigmab_serta_si(:, :, itemp) = mobb_serta(:, :, itemp) * (electron_si * carrier_density_cm(itemp))
sigmab_bte_si(:, :, itemp) = mobb_bte(:, :, itemp) * (electron_si * carrier_density_cm(itemp))
ELSE
sigma_serta_si(:, :, itemp) = mob_serta(:, :, itemp) * (electron_si * carrier_density_cm(itemp) * cm2m**(-1))
sigma_bte_si(:, :, itemp) = mob_bte(:, :, itemp) * (electron_si * carrier_density_cm(itemp) * cm2m**(-1))
sigmab_serta_si(:, :, itemp) = mobb_serta(:, :, itemp) * (electron_si * carrier_density_cm(itemp) * cm2m**(-1))
sigmab_bte_si(:, :, itemp) = mobb_bte(:, :, itemp) * (electron_si * carrier_density_cm(itemp) * cm2m**(-1))
ENDIF
ENDDO ! itemp
!
b_norm = SQRT(bfieldx**2 + bfieldy**2 + bfieldz**2)
WRITE(stdout, '(/5x, a)') REPEAT('=',93)
WRITE(stdout, '(5x, a)') 'BTE in the self-energy relaxation time approximation (SERTA)'
WRITE(stdout, '(5x, a)') REPEAT('=',93)
DO itemp = 1, nstemp
etemp = gtemp(itemp)
WRITE(stdout, '(5x,a)') ' '
WRITE(stdout, '(5x,a,1f10.4,a)') 'Temperature: ', etemp * ryd2ev / kelvin2eV, ' K'
IF (system_2d) THEN
WRITE(stdout, '(5x,a,1E18.6)') 'Conductivity tensor without magnetic field | with magnetic field [Siemens]'
ELSE
WRITE(stdout, '(5x,a,1E18.6)') 'Conductivity tensor without magnetic field | with magnetic field [Siemens/m]'
ENDIF
WRITE(stdout, '(4x,3E14.5,a,3E14.5)') sigma_serta_si(:, 1, itemp), ' |', sigmab_serta_si(:, 1, itemp)
WRITE(stdout, '(4x,3E14.5,a,3E14.5)') sigma_serta_si(:, 2, itemp), ' |', sigmab_serta_si(:, 2, itemp)
WRITE(stdout, '(4x,3E14.5,a,3E14.5)') sigma_serta_si(:, 3, itemp), ' |', sigmab_serta_si(:, 3, itemp)
!
WRITE(stdout, '(5x,a)') 'Mobility tensor without magnetic field | with magnetic field [cm^2/Vs]'
WRITE(stdout, '(4x,3E14.5,a,3E14.5)') mob_serta(:, 1, itemp), ' |', mobb_serta(:, 1, itemp)
WRITE(stdout, '(4x,3E14.5,a,3E14.5)') mob_serta(:, 2, itemp), ' |', mobb_serta(:, 2, itemp)
WRITE(stdout, '(4x,3E14.5,a,3E14.5)') mob_serta(:, 3, itemp), ' |', mobb_serta(:, 3, itemp)
!
sigma_inv(:, :, itemp) = matinv3(sigma_serta(:, :, itemp))
IF (system_2d) THEN ! We suppose vacuum is in the z direction
mob_serta(3, 3, :) = 1d0
mob_inv(:, :, itemp) = matinv3(mob_serta(:, :, itemp))
mob_inv(3, 3, :) = 0d0
ELSE
mob_inv(:, :, itemp) = matinv3(mob_serta(:, :, itemp))
ENDIF
hall_serta(:, :, itemp) = MATMUL(MATMUL(mobb_serta(:, :, itemp), mob_inv(:, :, itemp)), &
mob_inv(:, :, itemp)) / (b_norm * hbarJ ) * electron_si * (bohr2ang * ang2cm)**2
!
! bfield is energy*sec/lenght**2, mobility is in cm**2 V**-1 sec**-1.
! To convert bfield to the same units of the mobility I do the same conversion as passing from the sigma
! tensor to the mobility: the energy is converted with electron_SI/hbarJ and the lenght**2 with (bohr2ang * ang2cm)**2
WRITE(stdout, '(5x, a, 1E18.6)') 'Hall factor'
WRITE(stdout, '(3x, 3E16.6)') hall_serta(:, 1, itemp)
WRITE(stdout, '(3x, 3E16.6)') hall_serta(:, 2, itemp)
WRITE(stdout, '(3x, 3E16.6)') hall_serta(:, 3, itemp)
ENDDO
!
WRITE(stdout, '(/5x, a)') REPEAT('=',93)
WRITE(stdout, '(5x, a)') 'BTE'
WRITE(stdout, '(5x, a)') REPEAT('=',93)
DO itemp = 1, nstemp
etemp = gtemp(itemp)
WRITE(stdout, '(5x,a)') ' '
WRITE(stdout, '(5x,a,1f10.4,a)') 'Temperature: ', etemp * ryd2ev / kelvin2eV, ' K'
IF (system_2d) THEN
WRITE(stdout, '(5x,a,1E18.6)') 'Conductivity tensor without magnetic field | with magnetic field [Siemens]'
ELSE
WRITE(stdout, '(5x,a,1E18.6)') 'Conductivity tensor without magnetic field | with magnetic field [Siemens/m]'
ENDIF
WRITE(stdout, '(4x,3E14.5,a,3E14.5)') sigma_bte_si(:, 1, itemp), ' |', sigmab_bte_si(:, 1, itemp)
WRITE(stdout, '(4x,3E14.5,a,3E14.5)') sigma_bte_si(:, 2, itemp), ' |', sigmab_bte_si(:, 2, itemp)
WRITE(stdout, '(4x,3E14.5,a,3E14.5)') sigma_bte_si(:, 3, itemp), ' |', sigmab_bte_si(:, 3, itemp)
!
WRITE(stdout, '(5x,a)') 'Mobility tensor without magnetic field | with magnetic field [cm^2/Vs]'
WRITE(stdout, '(4x,3E14.5,a,3E14.5)') mob_bte(:, 1, itemp), ' |', mobb_bte(:, 1, itemp)
WRITE(stdout, '(4x,3E14.5,a,3E14.5)') mob_bte(:, 2, itemp), ' |', mobb_bte(:, 2, itemp)
WRITE(stdout, '(4x,3E14.5,a,3E14.5)') mob_bte(:, 3, itemp), ' |', mobb_bte(:, 3, itemp)
!
sigma_inv(:, :, itemp) = matinv3(sigma_bte(:, :, itemp))
IF (system_2d) THEN ! We suppose vacuum is in the z direction
mob_bte(3, 3, :) = 1d0
mob_inv(:, :, itemp) = matinv3(mob_bte(:, :, itemp))
mob_inv(3, 3, :) = 0d0
ELSE
mob_inv(:, :, itemp) = matinv3(mob_bte(:, :, itemp))
ENDIF
hall(:, :, itemp) = MATMUL(MATMUL(mobb_bte(:, :, itemp), mob_inv(:, :, itemp)), &
mob_inv(:, :, itemp)) / (b_norm * hbarJ ) * electron_si * (bohr2ang * ang2cm)**2
!
! bfield is energy*sec/lenght**2, mobility is in cm**2 V**-1 sec**-1.
! To convert bfield to the same units of the mobility I do the same conversion as passing from the sigma
! tensor to the mobility: the energy is converted with electron_SI/hbarJ and the lenght**2 with (bohr2ang * ang2cm)**2
WRITE(stdout, '(5x, a, 1E18.6)') 'Hall factor'
WRITE(stdout, '(3x, 3E16.6)') hall(:, 1, itemp)
WRITE(stdout, '(3x, 3E16.6)') hall(:, 2, itemp)
WRITE(stdout, '(3x, 3E16.6)') hall(:, 3, itemp)
ENDDO
!
! SP: To be removed when adding to the main QE repo.
!WRITE(stdout, '(5x, a)')'---------------------------------------'
!WRITE(stdout, '(5x, a)')' '
!WRITE(stdout, '(4x, 2f12.2, 2f12.3)') mob_serta(1, 1, 1), mob_bte(1, 1, 1), hall_serta(1, 2, 1), hall(1, 2, 1)
!WRITE(stdout, '(4x, 2f12.2, 2f12.3)') mob_serta(1, 1, 2), mob_bte(1, 1, 2), hall_serta(1, 2, 2), hall(1, 2, 2)
!
!-----------------------------------------------------------------------
END SUBROUTINE print_hall
!-----------------------------------------------------------------------
!-------------------------------------------------------------------------
END MODULE printing
!-------------------------------------------------------------------------

500
EPW/src/rigid_epw.f90
View File

@ -59,18 +59,19 @@
!! SP: 04/2019 - Using nrx1 is overkill.
!! SP: 11/2019 - Addition of system_2d (we assume z is the vacuum direction).
!! SP: 08/2020 - Restoration of nrx and parallelization.
!! SP: 04/2021 - Addition of quadrupoles
!!
USE kinds, ONLY : DP
USE constants_epw, ONLY : fpi, e2
USE constants, ONLY : pi
USE cell_base, ONLY : bg, omega
USE constants_epw, ONLY : eps6, czero
USE epwcom, ONLY : system_2d
USE constants_epw, ONLY : pi, fpi, e2
USE cell_base, ONLY : bg, omega, alat
USE constants_epw, ONLY : eps6, ci, zero, czero, twopi, eps8
USE io_global, ONLY : ionode_id
USE mp_world, ONLY : mpime
USE mp_global, ONLY : world_comm
USE division, ONLY : para_bounds
USE mp, ONLY : mp_bcast, mp_sum
USE epwcom, ONLY : lpolar, system_2d
USE elph2, ONLY : area, Qmat
!
IMPLICIT NONE
!
@ -86,7 +87,7 @@
!! q-vector from the full coarse or fine grid.
REAL(KIND = DP), INTENT(in) :: epsil(3, 3)
!! dielectric constant tensor
REAL(KIND = DP), INTENT(in) :: zeu(3, 3, nat)
REAL(KIND = DP), INTENT(inout) :: zeu(3, 3, nat)
!! effective charges tensor
REAL(KIND = DP), INTENT(in) :: signe
!! signe=+/-1.0 ==> add/subtract rigid-ion term
@ -104,6 +105,8 @@
!! Cartesian direction 1
INTEGER :: j
!! Cartesian direction 1
INTEGER :: ipol, jpol, kpol, lpol
!! Polarization direction
INTEGER :: mm, m1, m2, m3
!! Loop over q-points
INTEGER :: mmax
@ -124,27 +127,52 @@
!! Ewald parameter
REAL(KIND = DP) :: fac
!! Missing definition
REAL(KIND = DP) :: g1, g2, g3
!! Missing definition
REAL(KIND = DP) :: gg(3)
!! G-vectors
REAL(KIND = DP) :: facgd
!! fac * EXP(-geg / (alph * 4.0d0)) / geg
REAL(KIND = DP) :: arg
!! Missing definition
!! Argument of the exponential
REAL(KIND = DP) :: gmax
!! Maximum G
REAL(KIND = DP) :: zag(3)
!! Z * G
REAL(KIND = DP) :: qag(3)
!! Q * G
REAL(KIND = DP) :: zbg(3)
!! Z * G
REAL(KIND = DP) :: zcg(3)
!! Z * G
REAL(KIND = DP) :: fnat(3)
!! Missing definition
REAL(KIND = DP) :: qcg(3)
!! Q * G
COMPLEX(KIND = DP) :: fnat(3)
!! Z with \delta_kk' summed
COMPLEX(KIND = DP) :: qnat(3)
!! Q with \delta_kk' summed
REAL(KIND = DP) :: reff(2, 2)
!! Effective screening length for 2D materials
REAL(KIND = DP) :: grg
!! G-vector * reff * G-vector
COMPLEX(KIND = DP) :: Qqq
!! Quadrupole-quadrupole term
COMPLEX(KIND = DP) :: Qdq
!! Quadrupole-dipole term
COMPLEX(KIND = DP) :: Qdd
!! Dipole-dipole term
COMPLEX(KIND = DP) :: facg
!! Missing definition
COMPLEX(KIND = DP) :: dyn_tmp(3 * nat, 3 * nat)
!! Temporary dyn. matrice
!
! In case you have a non polar materials but you want quadrupole effects
! Enforce 0 Born effective charges
IF (.NOT. lpolar) THEN
zeu(:, :, :) = zero
ENDIF
Qqq = zero
Qdq = zero
Qdd = zero
!
! alph is the Ewald parameter, geg is an estimate of G^2
! such that the G-space sum is convergent for that alph
! very rough estimate: geg/4/alph > gmax = 14
@ -153,16 +181,14 @@
IF (ABS(ABS(signe) - 1.0) > eps6) CALL errore('rgd_blk', ' wrong value for signe ', 1)
!
IF (system_2d) THEN
!fac = (signe * e2 * fpi) / omega*0.5d0*alat/bg(3,3)
!reff=0.0d0
!DO i=1,2
! DO j=1,2
! reff(i,j)=epsil(i,j)*0.5d0*tpi/bg(3,3) ! (eps)*c/2 in 2pi/a units
! ENDDO
!ENDDO
!DO i=1,2
! reff(i,i)=reff(i,i)-0.5d0*tpi/bg(3,3) ! (-1)*c/2 in 2pi/a units
!ENDDO
! (e^2 * 2\pi) / Area
fac = (signe * e2 * twopi) / area
! Effective screening length
! reff = (epsil - 1) * c/2
reff(:, :) = zero
reff(:, :) = epsil(1:2, 1:2) * 0.5d0 * twopi / bg(3, 3) ! (eps)*c/2 in 2pi/a units
reff(1, 1) = reff(1, 1) - 0.5d0 * twopi / bg(3, 3) ! (-1)*c/2 in 2pi/a units
reff(2, 2) = reff(2, 2) - 0.5d0 * twopi / bg(3, 3) ! (-1)*c/2 in 2pi/a units
ELSE
! (e^2 * 4\pi) / Volume
fac = (signe * e2 * fpi) / omega
@ -219,62 +245,162 @@
m2 = -nr2x + MOD(FLOOR(1.0d0 * (mm - 1) / (2 * nr3x + 1)), (2 * nr2x + 1))
m3 = -nr3x + MOD(1.0d0 * (mm - 1), 1.0d0 * (2 * nr3x + 1))
!
g1 = m1 * bg(1, 1) + m2 * bg(1, 2) + m3 * bg(1,3)
g2 = m1 * bg(2, 1) + m2 * bg(2, 2) + m3 * bg(2,3)
g3 = m1 * bg(3, 1) + m2 * bg(3, 2) + m3 * bg(3,3)
! Special case of q = 0
gg(1) = m1 * bg(1, 1) + m2 * bg(1, 2) + m3 * bg(1,3)
gg(2) = m1 * bg(2, 1) + m2 * bg(2, 2) + m3 * bg(2,3)
gg(3) = m1 * bg(3, 1) + m2 * bg(3, 2) + m3 * bg(3,3)
!
geg = (g1 * (epsil(1, 1) * g1 + epsil(1, 2) * g2 + epsil(1, 3) * g3) + &
g2 * (epsil(2, 1) * g1 + epsil(2, 2) * g2 + epsil(2, 3) * g3) + &
g3 * (epsil(3, 1) * g1 + epsil(3, 2) * g2 + epsil(3, 3) * g3))
IF (system_2d) THEN
geg = gg(1)**2 + gg(2)**2 + gg(3)**2
grg = zero
IF (gg(1)**2 + gg(2)**2 > eps8) THEN
grg = gg(1) * reff(1, 1) * gg(1) + gg(1) * reff(1, 2) * gg(2) + gg(2) * reff(2, 1) * gg(1) + gg(2) * reff(2, 2) * gg(2)
grg = grg / (gg(1)**2 + gg(2)**2)
ENDIF
ELSE
!
geg = (gg(1) * (epsil(1, 1) * gg(1) + epsil(1, 2) * gg(2) + epsil(1, 3) * gg(3)) + &
gg(2) * (epsil(2, 1) * gg(1) + epsil(2, 2) * gg(2) + epsil(2, 3) * gg(3)) + &
gg(3) * (epsil(3, 1) * gg(1) + epsil(3, 2) * gg(2) + epsil(3, 3) * gg(3)))
ENDIF
!
IF (geg > 0.0d0 .AND. geg / (alph * 4.0d0) < gmax) THEN
!
facgd = fac * EXP(-geg / (alph * 4.0d0)) / geg
IF (system_2d) THEN
facgd = fac * (twopi / alat) * EXP(-geg / (alph * 4.0d0)) / SQRT(geg) / (1.0 + grg * SQRT(geg))
ELSE
facgd = fac * EXP(-geg / (alph * 4.0d0)) / geg
ENDIF
!
DO na = 1, nat
zag(:) = g1 * zeu(1, :, na) + g2 * zeu(2, :, na) + g3 * zeu(3, :, na)
fnat(:) = 0.d0
DO nb = 1, nat
arg = 2.d0 * pi * (g1 * (tau(1, na) - tau(1, nb)) + &
g2 * (tau(2, na) - tau(2, nb)) + &
g3 * (tau(3, na) - tau(3, nb)))
zcg(:) = g1 * zeu(1, :, nb) + g2 * zeu(2, :, nb) + g3 * zeu(3, :, nb)
fnat(:) = fnat(:) + zcg(:) * COS(arg)
zag(:) = zero
DO i = 1, 3
DO ipol = 1, 3
zag(i) = zag(i) + gg(ipol) * zeu(ipol, i, na)
ENDDO
ENDDO
!
qag(:) = zero
DO i = 1, 3
DO ipol = 1, 3
DO jpol = 1, 3
qag(i) = qag(i) + gg(ipol) * gg(jpol) * Qmat(na, i, ipol, jpol)
ENDDO
ENDDO
ENDDO
!
fnat(:) = zero
qnat(:) = zero
DO nb = 1, nat
arg = 2.d0 * pi * (gg(1) * (tau(1, na) - tau(1, nb)) + &
gg(2) * (tau(2, na) - tau(2, nb)) + &
gg(3) * (tau(3, na) - tau(3, nb)))
! Dipole-dipole
zcg(:) = zero
DO j = 1, 3 ! Cartesian direction alpha
DO jpol = 1, 3 !
zcg(j) = zcg(j) + gg(jpol) * zeu(jpol, j, nb)
ENDDO
fnat(j) = fnat(j) + zcg(j) * CMPLX(COS(arg), SIN(arg), KIND = DP)
ENDDO
!
qcg(:) = zero
DO j = 1, 3 ! Cartesian direction alpha
DO jpol = 1, 3
DO kpol = 1, 3
qcg(j) = qcg(j) + gg(jpol) * gg(kpol) * Qmat(nb, j, jpol, kpol)
ENDDO
ENDDO
qnat(j) = qnat(j) + qcg(j) * CMPLX(COS(arg), SIN(arg), KIND = DP)
ENDDO
!
ENDDO ! nb
DO j = 1, 3
DO i = 1, 3
! Dipole-dipole
Qdd = zag(i) * fnat(j)
! Dipole-quad
Qdq = 0.5d0 * (zag(i) * qnat(j) - fnat(i) * qag(i))
! Quad-quad
Qqq = 0.25d0 * qag(i) * qnat(j)
!
dyn_tmp((na - 1) * 3 + i, (na - 1) * 3 + j) = dyn_tmp((na - 1) * 3 + i, (na - 1) * 3 + j) &
- facgd * zag(i) * fnat(j)
- facgd * (Qdd + ci * Qdq + Qqq)
ENDDO ! i
ENDDO ! j
ENDDO ! nat
ENDIF ! geg
!
g1 = g1 + q(1)
g2 = g2 + q(2)
g3 = g3 + q(3)
! Case q =/ 0
gg(1) = gg(1) + q(1)
gg(2) = gg(2) + q(2)
gg(3) = gg(3) + q(3)
!
geg = (g1 * (epsil(1, 1) * g1 + epsil(1, 2) * g2 + epsil(1, 3) * g3) + &
g2 * (epsil(2, 1) * g1 + epsil(2, 2) * g2 + epsil(2, 3) * g3) + &
g3 * (epsil(3, 1) * g1 + epsil(3, 2) * g2 + epsil(3, 3) * g3))
IF (system_2d) THEN
geg = gg(1)**2 + gg(2)**2 + gg(3)**2
grg = zero
IF (gg(1)**2 + gg(2)**2 > eps8) THEN
grg = gg(1) * reff(1, 1) * gg(1) + gg(1) * reff(1, 2) * gg(2) + gg(2) * reff(2, 1) * gg(1) + gg(2) * reff(2, 2) * gg(2)
grg = grg / (gg(1)**2 + gg(2)**2)
ENDIF
ELSE
geg = (gg(1) * (epsil(1, 1) * gg(1) + epsil(1, 2) * gg(2) + epsil(1, 3) * gg(3)) + &
gg(2) * (epsil(2, 1) * gg(1) + epsil(2, 2) * gg(2) + epsil(2, 3) * gg(3)) + &
gg(3) * (epsil(3, 1) * gg(1) + epsil(3, 2) * gg(2) + epsil(3, 3) * gg(3)))
ENDIF
!
IF (geg > 0.0d0 .AND. geg / (alph * 4.0d0) < gmax) THEN
!
facgd = fac * EXP(-geg / (alph * 4.0d0)) / geg
IF (system_2d) THEN
facgd = fac * (twopi / alat) * EXP(-geg / (alph * 4.0d0)) / (SQRT(geg) * (1.0 + grg * SQRT(geg)))
ELSE
facgd = fac * EXP(-geg / (alph * 4.0d0)) / geg
ENDIF
!
DO nb = 1, nat
zbg(:) = g1 * zeu(1, :, nb) + g2 * zeu(2, :, nb) + g3 * zeu(3, :, nb)
DO na = 1, nat
zag(:) = g1 * zeu(1, :, na) + g2 * zeu(2, :, na) + g3 * zeu(3, :, na)
arg = 2.d0 * pi * (g1 * (tau(1, na) - tau(1 ,nb)) + &
g2 * (tau(2, na) - tau(2, nb)) + &
g3 * (tau(3, na) - tau(3, nb)) )
DO nb = 1, nat ! kappa
DO na = 1, nat ! kappa'
arg = 2.d0 * pi * (gg(1) * (tau(1, na) - tau(1 ,nb)) + &
gg(2) * (tau(2, na) - tau(2, nb)) + &
gg(3) * (tau(3, na) - tau(3, nb)) )
!
facg = facgd * CMPLX(COS(arg), SIN(arg), DP)
DO j = 1, 3
DO i = 1, 3
!
DO j = 1, 3 ! Cartesian direction alpha
DO i = 1, 3 ! Carestian direction beta
! Dipole - dipole term
Qdd = zero
DO ipol = 1, 3
DO jpol = 1, 3
Qdd = Qdd + gg(ipol) * zeu(ipol, j, nb) * gg(jpol) * zeu(jpol, i, na)
ENDDO
ENDDO
!
! Dipole - quadrupole term
Qdq = zero
DO ipol = 1, 3
DO jpol = 1, 3
DO kpol = 1, 3
Qdq = Qdq + 0.5 * (gg(ipol) * zeu(ipol, j, nb) * gg(jpol) * gg(kpol) * Qmat(na, i, jpol, kpol) &
- gg(ipol) * gg(jpol) * Qmat(nb, j, ipol, jpol) * gg(kpol) * zeu(kpol, i, na))
ENDDO
ENDDO
ENDDO
!
! Quadrupole - quadrupole term
Qqq = zero
DO ipol = 1, 3
DO jpol = 1, 3
DO kpol = 1, 3
DO lpol = 1, 3
Qqq = Qqq + 0.25 * gg(ipol) * gg(jpol) * Qmat(nb, j, ipol, jpol) * &
gg(kpol) * gg(lpol) * Qmat(na, i, kpol, lpol)
ENDDO
ENDDO
ENDDO
ENDDO
!
dyn_tmp((na - 1) * 3 + i, (nb - 1) * 3 + j) = dyn_tmp((na - 1) * 3 + i, (nb - 1) * 3 + j) &
+ facg * zag(i) * zbg(j)
+ facg * (Qdd + ci * Qdq + Qqq)
ENDDO ! i
ENDDO ! j
ENDDO ! na
@ -319,8 +445,10 @@
USE kinds, ONLY : dp
USE cell_base, ONLY : bg, omega, alat
USE ions_base, ONLY : tau, nat
USE constants_epw, ONLY : twopi, fpi, e2, ci, czero, eps12
USE epwcom, ONLY : shortrange
USE constants_epw, ONLY : twopi, fpi, e2, ci, czero, eps12, zero, eps8
USE epwcom, ONLY : shortrange, lpolar, system_2d
USE elph2, ONLY : area, Qmat
USE io_global, ONLY : stdout
!
IMPLICIT NONE
!
@ -336,7 +464,7 @@
!! q-vector from the full coarse or fine grid.
REAL(KIND = DP), INTENT(in) :: epsil(3, 3)
!! dielectric constant tensor
REAL(KIND = DP), INTENT(in) :: zeu(3, 3, nat)
REAL(KIND = DP), INTENT(inout) :: zeu(3, 3, nat)
!! effective charges tensor
REAL(KIND = DP), INTENT(in) :: signe
!! signe=+/-1.0 ==> add/subtract long range term
@ -350,68 +478,131 @@
! Local variables
INTEGER :: na
!! Atom index 1
INTEGER :: ipol
!! Polarison
INTEGER :: ipol, jpol, kpol
!! Polarison direction
INTEGER :: m1, m2, m3
!! Loop over q-points
INTEGER :: nr1x, nr2x, nr3x
!! Minimum supercell size to include all vector such that G^2 < geg
REAL(KIND = DP) :: qeq
!! <q+G| epsil | q+G>
REAL(KIND = DP) :: arg
!!
!! Argument of the cos,sin for the Euler formula
REAL(KIND = DP) :: zaq
!!
REAL(KIND = DP) :: g1, g2, g3
!!
!! Z^* \cdot (q+g)
REAL(KIND = DP) :: gg(3)
!! G-vector
REAL(KIND = DP) :: gmax
!!
!! Max G-vector
REAL(KIND = DP) :: alph
!!
!! Ewald factor (arbitrary, here chosen to be 1)
REAL(KIND = DP) :: geg
!!
!! <q+G| epsil | q+G>
REAL(KIND = DP) :: Qval, Qqq
!! In the case of Si, its a single value
REAL(KIND = DP) :: reff(2, 2)
!! Effective screening length for 2D materials
REAL(KIND = DP) :: grg
!! G-vector * reff * G-vector
COMPLEX(KIND = DP) :: fac
!!
!! Prefactor
COMPLEX(KIND = DP) :: facqd
!!
!! Exp function
COMPLEX(KIND = DP) :: facq
!!
!! Prefactor
COMPLEX(KIND = DP) :: epmatl(nmodes)
!! Long-range part of the el-ph matrix elements
!
IF(ABS(ABS(signe) - 1.0) > eps12) CALL errore('rgd_blk_epw', 'Erong value for signe ', 1)
! If non-polar materials with quadrupoles
IF (.NOT. lpolar) THEN
zeu(:, :, :) = zero
ENDIF
!
IF(ABS(ABS(signe) - 1.0) > eps12) CALL errore('rgd_blk_epw', 'Wrong value for signe ', 1)
!
IF (system_2d) THEN
! (e^2 * 2\pi * ci) / Area
fac = (signe * e2 * twopi * ci) / area
! Effective screening length
! reff = (epsil - 1) * c/2
reff(:, :) = zero
reff(:, :) = epsil(1:2, 1:2) * 0.5d0 * twopi / bg(3, 3) ! (eps)*c/2 in 2pi/a units
reff(1, 1) = reff(1, 1) - 0.5d0 * twopi / bg(3, 3) ! (-1)*c/2 in 2pi/a units
reff(2, 2) = reff(2, 2) - 0.5d0 * twopi / bg(3, 3) ! (-1)*c/2 in 2pi/a units
ELSE
! (e^2 * 4\pi * i) / Volume
fac = (signe * e2 * fpi * ci) / omega
ENDIF
!
gmax = 14.d0
alph = 1.0d0
geg = gmax * alph * 4.0d0
fac = signe * e2 * fpi / omega * ci
!
! Estimate of nr1x,nr2x,nr3x generating all vectors up to G^2 < geg
! Only for dimensions where periodicity is present.
IF (nqc1 == 1) THEN
nr1x = 0
ELSE
nr1x = INT(SQRT(geg) / SQRT(bg(1, 1)**2 + bg(2, 1)**2 + bg(3, 1)**2)) + 1
ENDIF
IF (nqc2 == 1) THEN
nr2x = 0
ELSE
nr2x = INT(SQRT(geg) / SQRT(bg(1, 2)**2 + bg(2, 2)**2 + bg(3, 2)**2)) + 1
ENDIF
IF (nqc3 == 1) THEN
nr3x = 0
ELSE
nr3x = INT(SQRT(geg) / SQRT(bg(1, 3)**2 + bg(2, 3)**2 + bg(3, 3)**2)) + 1
ENDIF
!
epmatl(:) = czero
!DO m1 = -nrx1, nrx1
DO m1 = -nqc1, nqc1
DO m2 = -nqc2, nqc2
DO m3 = -nqc3, nqc3
!
g1 = m1 * bg(1, 1) + m2 * bg(1, 2) + m3 * bg(1, 3) + q(1)
g2 = m1 * bg(2, 1) + m2 * bg(2, 2) + m3 * bg(2, 3) + q(2)
g3 = m1 * bg(3, 1) + m2 * bg(3, 2) + m3 * bg(3, 3) + q(3)
!
qeq = (g1 * (epsil(1, 1) * g1 + epsil(1, 2) * g2 + epsil(1, 3) * g3) + &
g2 * (epsil(2, 1) * g1 + epsil(2, 2) * g2 + epsil(2, 3) * g3) + &
g3 * (epsil(3, 1) * g1 + epsil(3, 2) * g2 + epsil(3, 3) * g3)) !*twopi/alat
DO m1 = -nr1x, nr1x
DO m2 = -nr2x, nr2x
DO m3 = -nr3x, nr3x
gg(1) = m1 * bg(1, 1) + m2 * bg(1, 2) + m3 * bg(1, 3) + q(1)
gg(2) = m1 * bg(2, 1) + m2 * bg(2, 2) + m3 * bg(2, 3) + q(2)
gg(3) = m1 * bg(3, 1) + m2 * bg(3, 2) + m3 * bg(3, 3) + q(3)
!
IF (system_2d) THEN
qeq = gg(1)**2 + gg(2)**2 + gg(3)**2
grg = zero
IF (gg(1)**2 + gg(2)**2 > eps8) THEN
grg = gg(1) * reff(1, 1) * gg(1) + gg(1) * reff(1, 2) * gg(2) + &
gg(2) * reff(2, 1) * gg(1) + gg(2) * reff(2, 2) * gg(2)
grg = grg / (gg(1)**2 + gg(2)**2)
ENDIF
ELSE
qeq = (gg(1) * (epsil(1, 1) * gg(1) + epsil(1, 2) * gg(2) + epsil(1, 3) * gg(3)) + &
gg(2) * (epsil(2, 1) * gg(1) + epsil(2, 2) * gg(2) + epsil(2, 3) * gg(3)) + &
gg(3) * (epsil(3, 1) * gg(1) + epsil(3, 2) * gg(2) + epsil(3, 3) * gg(3))) !*twopi/alat
ENDIF
IF (qeq > 0.0d0 .AND. qeq / (alph * 4.0d0) < gmax) THEN
!
qeq = qeq * twopi / alat
facqd = fac * EXP(-qeq / (alph * 4.0d0)) / qeq !/(two*wq)
!
IF (system_2d) THEN
facqd = fac * (twopi / alat) * EXP(-qeq / (alph * 4.0d0)) / (SQRT(qeq) * (1.0 + grg * SQRT(qeq)))
ELSE
facqd = fac * EXP(-qeq / (alph * 4.0d0)) / qeq !/(two*wq)
ENDIF
!
DO na = 1, nat
arg = - twopi * (g1 * tau(1, na) + g2 * tau(2, na) + g3 * tau(3, na))
arg = - twopi * (gg(1) * tau(1, na) + gg(2) * tau(2, na) + gg(3) * tau(3, na))
facq = facqd * CMPLX(COS(arg), SIN(arg), KIND = DP)
DO ipol = 1, 3
zaq = g1 * zeu(1, ipol, na) + g2 * zeu(2, ipol, na) + g3 * zeu(3, ipol, na)
zaq = gg(1) * zeu(1, ipol, na) + gg(2) * zeu(2, ipol, na) + gg(3) * zeu(3, ipol, na)
!
epmat = epmat + facq * zaq * uq(3 * (na - 1) + ipol, :) * bmat
epmatl = epmatl + facq * zaq * uq(3 * (na - 1) + ipol, :) * bmat
Qqq = zero
DO jpol = 1, 3
DO kpol = 1, 3
Qqq = Qqq + 0.5 * gg(jpol) * gg(kpol) * Qmat(na, ipol, jpol, kpol)
ENDDO
ENDDO
!
epmat = epmat + facq * (zaq - ci * Qqq) * uq(3 * (na - 1) + ipol, :) * bmat
epmatl = epmatl + facq * (zaq - ci * Qqq) * uq(3 * (na - 1) + ipol, :) * bmat
!
ENDDO !ipol
ENDDO !nat
@ -468,8 +659,9 @@
USE kinds, ONLY : DP
USE cell_base, ONLY : bg, omega, alat
USE ions_base, ONLY : tau, nat
USE constants_epw, ONLY : twopi, fpi, e2, ci, czero, eps12
USE epwcom, ONLY : shortrange, nbndsub
USE constants_epw, ONLY : twopi, fpi, e2, ci, czero, eps12, zero, eps8
USE epwcom, ONLY : shortrange, nbndsub, lpolar, system_2d
USE elph2, ONLY : area, Qmat
!
IMPLICIT NONE
!
@ -485,7 +677,7 @@
!! q-vector from the full coarse or fine grid.
REAL (KIND = DP), INTENT(in) :: epsil(3, 3)
!! dielectric constant tensor
REAL (KIND = DP), INTENT(in) :: zeu(3, 3, nat)
REAL (KIND = DP), INTENT(inout) :: zeu(3, 3, nat)
!! effective charges tensor
REAL (KIND = DP), INTENT(in) :: signe
!! signe=+/-1.0 ==> add/subtract long range term
@ -499,26 +691,34 @@
! Local variables
INTEGER :: na
!! Atom index 1
INTEGER :: ipol
INTEGER :: ipol, jpol, kpol
!! Polarison
INTEGER :: m1, m2, m3
!! Loop over q-points
INTEGER :: imode
!! Mode index
INTEGER :: nr1x, nr2x, nr3x
!! Minimum supercell size to include all vector such that G^2 < geg
REAL(KIND = DP) :: qeq
!! <q+G| epsil | q+G>
REAL(KIND = DP) :: arg
!!
!! Argument of the cos,sin for the Euler formula
REAL(KIND = DP) :: zaq
!!
REAL(KIND = DP) :: g1, g2, g3
!!
!! Z^* \cdot (q+g)
REAL(KIND = DP) :: gg(3)
!! G-vector
REAL(KIND = DP) :: gmax
!!
!! Max G-vector
REAL(KIND = DP) :: alph
!!
!! Ewald factor (arbitrary, here chosen to be 1)
REAL(KIND = DP) :: geg
!!
!! <G| epsil | G>
REAL(KIND = DP) :: reff(2, 2)
!! Effective screening length for 2D materials
REAL(KIND = DP) :: grg
!! G-vector * reff * G-vector
REAL(KIND = DP) :: Qval, Qqq, tmp10
!! In the case of Si, its a single value
COMPLEX(KIND = DP) :: fac
!!
COMPLEX(KIND = DP) :: facqd
@ -528,41 +728,101 @@
COMPLEX(KIND = DP) :: epmatl(nbndsub, nbndsub, nmodes)
!! Long-range part of the matrix element
!
! Impose zero Born effective charge in case of non-polar materials with quadrupoles
IF (.NOT. lpolar) THEN
zeu(:, :, :) = zero
ENDIF
!
IF (ABS(ABS(signe) - 1.0) > eps12) CALL errore ('rgd_blk_epw_fine', 'Wrong value for signe ', 1)
!
IF (system_2d) THEN
! (e^2 * 2\pi * ci) / Area
fac = (signe * e2 * twopi * ci) / area
! Effective screening length
! reff = (epsil - 1) * c/2
reff(:, :) = zero
reff(:, :) = epsil(1:2, 1:2) * 0.5d0 * twopi / bg(3, 3) ! (eps)*c/2 in 2pi/a units
reff(1, 1) = reff(1, 1) - 0.5d0 * twopi / bg(3, 3) ! (-1)*c/2 in 2pi/a units
reff(2, 2) = reff(2, 2) - 0.5d0 * twopi / bg(3, 3) ! (-1)*c/2 in 2pi/a units
ELSE
! (e^2 * 4\pi * i) / Volume
fac = (signe * e2 * fpi * ci) / omega
ENDIF
!
gmax = 14.d0
alph = 1.0d0
geg = gmax * alph * 4.0d0
fac = signe * e2 * fpi / omega * ci
!
! Estimate of nr1x, nr2x, nr3x generating all vectors up to G^2 < geg
! Only for dimensions where periodicity is present.
IF (nqc1 == 1) THEN
nr1x = 0
ELSE
nr1x = INT(SQRT(geg) / SQRT(bg(1, 1)**2 + bg(2, 1)**2 + bg(3, 1)**2)) + 1
ENDIF
IF (nqc2 == 1) THEN
nr2x = 0
ELSE
nr2x = INT(SQRT(geg) / SQRT(bg(1, 2)**2 + bg(2, 2)**2 + bg(3, 2)**2)) + 1
ENDIF
IF (nqc3 == 1) THEN
nr3x = 0
ELSE
nr3x = INT(SQRT(geg) / SQRT(bg(1, 3)**2 + bg(2, 3)**2 + bg(3, 3)**2)) + 1
ENDIF
!
epmatl(:, :, :) = czero
!
DO m1 = -nqc1, nqc1
DO m2 = -nqc2, nqc2
DO m3 = -nqc3, nqc3
DO m1 = -nr1x, nr1x
DO m2 = -nr2x, nr2x
DO m3 = -nr3x, nr3x
!
g1 = m1 * bg(1, 1) + m2 * bg(1, 2) + m3 * bg(1, 3) + q(1)
g2 = m1 * bg(2, 1) + m2 * bg(2, 2) + m3 * bg(2, 3) + q(2)
g3 = m1 * bg(3, 1) + m2 * bg(3, 2) + m3 * bg(3, 3) + q(3)
gg(1) = m1 * bg(1, 1) + m2 * bg(1, 2) + m3 * bg(1, 3) + q(1)
gg(2) = m1 * bg(2, 1) + m2 * bg(2, 2) + m3 * bg(2, 3) + q(2)
gg(3) = m1 * bg(3, 1) + m2 * bg(3, 2) + m3 * bg(3, 3) + q(3)
!
qeq = (g1 * (epsil(1, 1) * g1 + epsil(1, 2) * g2 + epsil(1, 3) * g3) + &
g2 * (epsil(2, 1) * g1 + epsil(2, 2) * g2 + epsil(2, 3) * g3) + &
g3 * (epsil(3, 1) * g1 + epsil(3, 2) * g2 + epsil(3, 3) * g3)) !*twopi/alat
IF (system_2d) THEN
qeq = gg(1)**2 + gg(2)**2 + gg(3)**2
grg = zero
IF (gg(1)**2 + gg(2)**2 > eps8) THEN
grg = gg(1) * reff(1, 1) * gg(1) + gg(1) * reff(1, 2) * gg(2) + &
gg(2) * reff(2, 1) * gg(1) + gg(2) * reff(2, 2) * gg(2)
grg = grg / (gg(1)**2 + gg(2)**2)
ENDIF
ELSE
!
qeq = (gg(1) * (epsil(1, 1) * gg(1) + epsil(1, 2) * gg(2) + epsil(1, 3) * gg(3)) + &
gg(2) * (epsil(2, 1) * gg(1) + epsil(2, 2) * gg(2) + epsil(2, 3) * gg(3)) + &
gg(3) * (epsil(3, 1) * gg(1) + epsil(3, 2) * gg(2) + epsil(3, 3) * gg(3))) !*twopi/alat
ENDIF
!
IF (qeq > 0.0d0 .AND. qeq / (alph * 4.0d0) < gmax) THEN
!
qeq = qeq * twopi / alat
facqd = fac * EXP(-qeq / (alph * 4.0d0)) / qeq !/(two*wq)
!
IF (system_2d) THEN
facqd = fac * (twopi / alat) * EXP(-qeq / (alph * 4.0d0)) / (SQRT(qeq) * (1.0 + grg * SQRT(qeq)))
ELSE
facqd = fac * EXP(-qeq / (alph * 4.0d0)) / qeq !/(two*wq)
ENDIF
!
DO na = 1, nat
arg = -twopi * (g1 * tau(1, na) + g2 * tau(2, na) + g3 * tau(3, na))
arg = - twopi * (gg(1) * tau(1, na) + gg(2) * tau(2, na) + gg(3) * tau(3, na))
facq = facqd * CMPLX(COS(arg), SIN(arg), kind=DP)
DO ipol = 1, 3
zaq = g1 * zeu(1, ipol, na) + g2 * zeu(2, ipol, na) + g3 * zeu(3, ipol, na)
zaq = gg(1) * zeu(1, ipol, na) + gg(2) * zeu(2, ipol, na) + gg(3) * zeu(3, ipol, na)
!
Qqq = zero
DO jpol = 1, 3
DO kpol = 1, 3
Qqq = Qqq + 0.5 * gg(jpol) * gg(kpol) * Qmat(na, ipol, jpol, kpol)
ENDDO
ENDDO
!
DO imode = 1, nmodes
CALL ZAXPY(nbndsub**2, facq * zaq * uq(3 * (na - 1) + ipol, imode), bmat(:, :), 1, epmat(:, :, imode), 1)
CALL ZAXPY(nbndsub**2, facq * zaq * uq(3 * (na - 1) + ipol, imode), bmat(:, :), 1, epmatl(:, :, imode), 1)
CALL ZAXPY(nbndsub**2, facq * (zaq - ci * Qqq) * uq(3 * (na - 1) + ipol, imode),&
bmat(:, :), 1, epmat(:, :, imode), 1)
CALL ZAXPY(nbndsub**2, facq * (zaq - ci * Qqq) * uq(3 * (na - 1) + ipol, imode), &
bmat(:, :), 1, epmatl(:, :, imode), 1)
ENDDO
!
ENDDO !ipol
@ -599,7 +859,7 @@
USE cell_base, ONLY : at, bg, omega, alat
USE constants_epw, ONLY : twopi, ha2ev, cone, ci, eps5, eps10
USE constants, ONLY : pi
USE epwcom, ONLY : meff, fermi_diff, nel, smear_rpa
USE epwcom, ONLY : meff, fermi_diff, nel, smear_rpa, system_2d
USE io_global, ONLY : stdout
!
IMPLICIT NONE
@ -641,7 +901,11 @@
COMPLEX(KIND = DP) :: u
!! Complex frequency argument
!
n = nel / omega
IF (system_2d) THEN
n = (at(3, 3) * alat) * nel / omega
ELSE
n = nel / omega
ENDIF
EF = fermi_diff / ha2ev
kF = (3.d0 * pi**2 * n)**(1.d0 / 3.d0)
eps_ave = (epsil(1, 1) + epsil(2, 2) + epsil(3, 3)) / 3.d0
@ -1031,7 +1295,7 @@
!! q-vector from the full coarse or fine grid.
REAL(KIND = DP), INTENT(in) :: epsil(3, 3)
!! dielectric constant tensor
REAL(KIND = DP), INTENT(in) :: zeu(3, 3, nat)
REAL(KIND = DP), INTENT(inout) :: zeu(3, 3, nat)
!! effective charges tensor
REAL(KIND = DP), INTENT(in) :: signe
!! signe=+/-1.0 ==> add/subtract long range term

42
EPW/src/transport.f90
View File

@ -763,7 +763,11 @@
IF (int_mob .OR. (ncarrier < -1E5)) THEN
IF (itemp == 1) THEN
WRITE(stdout, '(/5x,a)') REPEAT('=',67)
WRITE(stdout, '(5x,"Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs]")')
IF (system_2d) THEN
WRITE(stdout, '(5x,"Temp [K] Fermi [eV] Hole density [cm^-2] Hole mobility [cm^2/Vs]")')
ELSE
WRITE(stdout, '(5x,"Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs]")')
ENDIF
WRITE(stdout, '(5x,a/)') REPEAT('=',67)
ENDIF
!
@ -823,7 +827,11 @@
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_prt = carrier_density * inv_cell * (bohr2ang * ang2cm)**(-3)
IF (system_2d) THEN
carrier_density_prt = carrier_density * inv_cell * (bohr2ang * ang2cm)**(-2.0d0)
ELSE
carrier_density_prt = carrier_density * inv_cell * (bohr2ang * ang2cm)**(-3)
ENDIF
WRITE(stdout, '(5x, 1f8.3, 1f12.4, 1E19.6, 1E19.6, a)') etemp * ryd2ev / kelvin2eV, &
ef0(itemp) * ryd2ev, carrier_density_prt, mobility_xx, ' x-axis'
WRITE(stdout, '(45x, 1E18.6, a)') mobility_yy, ' y-axis'
@ -836,7 +844,11 @@
IF (int_mob .OR. (ncarrier > 1E5)) THEN
IF (itemp == 1) THEN
WRITE(stdout, '(/5x,a)') REPEAT('=',67)
WRITE(stdout, '(5x,"Temp [K] Fermi [eV] Electron density [cm^-3] Electron mobility [cm^2/Vs]")')
IF (system_2d) THEN
WRITE(stdout, '(5x,"Temp [K] Fermi [eV] Electron density [cm^-2] Electron mobility [cm^2/Vs]")')
ELSE
WRITE(stdout, '(5x,"Temp [K] Fermi [eV] Electron density [cm^-3] Electron mobility [cm^2/Vs]")')
ENDIF
WRITE(stdout, '(5x,a/)') REPEAT('=',67)
ENDIF
!
@ -898,7 +910,11 @@
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_prt = carrier_density * inv_cell * (bohr2ang * ang2cm)**(-3)
IF (system_2d) THEN
carrier_density_prt = carrier_density * inv_cell * (bohr2ang * ang2cm)**(-2.0d0)
ELSE
carrier_density_prt = carrier_density * inv_cell * (bohr2ang * ang2cm)**(-3)
ENDIF
WRITE(stdout, '(5x, 1f8.3, 1f12.4, 1E19.6, 1E19.6, a)') etemp * ryd2ev / kelvin2eV, &
ef0(itemp) * ryd2ev, carrier_density_prt, mobility_xx, ' x-axis'
WRITE(stdout, '(45x, 1E18.6, a)') mobility_yy, ' y-axis'
@ -1079,7 +1095,11 @@
conv_factor1 = electron_si / (hbar * bohr2ang * Ang2m)
!
WRITE(stdout, '(/5x,a)') REPEAT('=',67)
WRITE(stdout, '(5x,"Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs]")')
IF (system_2d) THEN
WRITE(stdout, '(5x,"Temp [K] Fermi [eV] Hole density [cm^-2] Hole mobility [cm^2/Vs]")')
ELSE
WRITE(stdout, '(5x,"Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs]")')
ENDIF
WRITE(stdout, '(5x,a/)') REPEAT('=',67)
!
DO itemp = 1, nstemp
@ -1132,7 +1152,11 @@
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_prt = carrier_density * inv_cell * (bohr2ang * ang2cm)**(-3)
IF (system_2d) THEN
carrier_density_prt = carrier_density * inv_cell * (bohr2ang * ang2cm)**(-2.0d0)
ELSE
carrier_density_prt = carrier_density * inv_cell * (bohr2ang * ang2cm)**(-3)
ENDIF
WRITE(stdout, '(5x, 1f8.3, 1f12.4, 1E19.6, 1E19.6, a)') etemp * ryd2ev / kelvin2eV, &
ef0(itemp) * ryd2ev, carrier_density_prt, mobility_xx, ' x-axis'
WRITE(stdout, '(45x, 1E18.6, a)') mobility_yy, ' y-axis'
@ -1360,7 +1384,11 @@
!
conv_factor1 = electron_si / ( hbar * bohr2ang * Ang2m )
WRITE(stdout, '(/5x,a)') REPEAT('=',67)
WRITE(stdout, '(5x,"Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs]")')
IF (system_2d) THEN
WRITE(stdout, '(5x,"Temp [K] Fermi [eV] Elec density [cm^-2] Elec mobility [cm^2/Vs]")')
ELSE
WRITE(stdout, '(5x,"Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs]")')
ENDIF
WRITE(stdout, '(5x,a/)') REPEAT('=',67)
DO itemp = 1, nstemp
etemp = gtemp(itemp)

294
EPW/src/transport_iter.f90
View File

@ -30,24 +30,33 @@
USE io_global, ONLY : stdout
USE cell_base, ONLY : at, bg
USE epwcom, ONLY : mob_maxiter, nstemp, broyden_beta, &
mp_mesh_k, nkf1, nkf2, nkf3
USE elph2, ONLY : nkqf, wkf, xkf, nkqtotf, nbndfst, &
nktotf, map_rebal, xqf, gtemp, &
ixkqf_tr, s_bztoibz_full
USE constants_epw, ONLY : zero, one, two, pi, kelvin2eV, ryd2ev, eps10, &
bohr2ang, ang2cm, hbarJ, eps6, eps8, &
eps2, eps4, eps20, eps80, eps160, hbar, cm2m, byte2Mb
mp_mesh_k, nkf1, nkf2, nkf3, bfieldx, bfieldy,&
bfieldz, etf_mem
USE elph2, ONLY : nkqf, xkf, nkqtotf, nbndfst, &
nktotf, xqf, gtemp, ixkqf_tr,&
s_bztoibz_full, f_in_b, f_serta_b, df_in_b, &
f_out_b, kpt_bz2bztau, &
kpt_bztau2bz, vkk_all_b, etf_all_b, &
wkf_all_b, inv_tau_b, nkpt_bztau_max, &
ind_map, nsym_sp
USE constants_epw, ONLY : zero, one, two, pi, kelvin2eV, ryd2ev, eps10, &
bohr2ang, ang2cm, hbarJ, eps6, eps8, byte2Mb, &
eps2, eps4, eps20, eps80, eps160, hbar, cm2m
USE constants, ONLY : electronvolt_si
USE mp, ONLY : mp_barrier, mp_sum, mp_bcast
USE mp_global, ONLY : world_comm
USE symm_base, ONLY : s, nrot
USE printing, ONLY : print_mob, print_mob_sym
USE printing, ONLY : print_mob, print_mob_sym, print_mob_b, print_hall
USE io_transport, ONLY : fin_write, fin_read
USE io_files, ONLY : diropn
USE control_flags, ONLY : iverbosity
USE wigner, ONLY : backtoWS
USE grid, ONLY : k_avg, special_points, kpoint_grid_epw, symm_mapping, &
kpmq_map
loadkmesh_fullBZ, kpmq_map
USE poolgathering, ONLY : poolgather2
USE bfield, ONLY : select_k, unfold_k, unfold_all, create_all, &
create_indkq, k_derivative_cart, neighbk, &
k_derivative_crys, size_indkq
!
IMPLICIT NONE
!
@ -77,6 +86,10 @@
!! inv_tau (either inv_tau_all or inv_tau_allcb)
!
! Local variables
LOGICAL :: cart_der
!! Can we perform Cartesian derivative
LOGICAL :: lsp(nind)
!! At exit, is .true. if the k-point corresponding to the index "ind" is a special point
INTEGER(KIND = 8) :: ind
!! Index for sparse matrix
INTEGER :: iter
@ -107,13 +120,25 @@
!! Error status
INTEGER :: nrws
!! Maximum number of WS vectors
INTEGER :: ind1
!! Index on the IBZ of k
INTEGER :: ind2
!! Index on the IBZ of k+q
INTEGER :: nb
!! Symmetry index
INTEGER :: nkpt_max
!! Maximum nb of kpoint which have non-zero inv_tau on full BZ corresponding to the ind managed by the current cpu.
INTEGER :: nsymk(nind)
!! For a given k-point corresponding to the index "ind", give the number of equivalent kpt by symmetry
INTEGER, PARAMETER :: nrwsx = 200
!! Variable for WS folding
INTEGER, ALLOCATABLE :: xkf_sp(:, :)
!! Special k-points
INTEGER, ALLOCATABLE :: map_neigh(:, :, :)
!! Map of the 6 k-point neighbor for k-derivative by finite difference.
REAL(KIND = DP) :: ekk
!! Energy relative to Fermi level: $$\varepsilon_{n\mathbf{k}}-\varepsilon_F$$
REAL(KIND = DP) :: carrier_density
REAL(KIND = DP) :: carrier_density(nstemp)
!! Carrier density [nb of carrier per unit cell]
REAL(KIND = DP) :: xkf_all(3, nkqtotf)
!! Collect k-point coordinate (and k+q) from all pools in parallel case
@ -139,14 +164,24 @@
!! K-point index for printing
REAL(KIND = DP) :: rws(4, nrwsx)
!! Real WS vectors
REAL(KIND = DP) :: b_abs
!! Absolute magnetic field (Tesla)
REAL(KIND = DP) :: vec_min(3)
!! Norm of the smallest vector in the x, y and z direction
REAL(KIND = DP) :: vb(3)
!! v_nk(i) cross B(j)
REAL(KIND = DP) :: sigma_serta(3, 3, nstemp)
!! SERTA conductivity tensor
!! SERTA conductivity tensor without Magnetic field.
REAL(KIND = DP) :: sigma_bte(3, 3, nstemp)
!! BTE conductivity tensor
!! BTE conductivity tensor without Magnetic field.
REAL(KIND = DP) :: sigmab_serta(3, 3, nstemp)
!! SERTA conductivity tensor with Magnetic field.
REAL(KIND = DP) :: sigmab_bte(3, 3, nstemp)
!! BTE conductivity tensor with Magnetic field.
REAL(KIND = DP), EXTERNAL :: w0gauss
!! The derivative of wgauss: an approximation to the delta function
!
carrier_density = zero
carrier_density(:) = zero
xkf_all(:, :) = zero
#if defined(__MPI)
CALL poolgather2(3, nkqtotf, nkqf, xkf, xkf_all)
@ -216,7 +251,7 @@
WRITE(stdout, '(5x,a)') REPEAT('=',93)
WRITE(stdout, '(5x,"BTE in the self-energy relaxation time approximation (SERTA)")')
WRITE(stdout, '(5x,a)') REPEAT('=',93)
! Store conductivity
! Store conductivity without B-field
sigma_serta(:, :, :) = zero
max_mob(:) = zero
! K-point symmetry.
@ -356,6 +391,237 @@
ENDIF
ENDIF
!
! ------------------
! - Magnetic field -
! ------------------
! Possibly add the contribution from an external B-field.
! We need to use the full BZ because the magnetic field breaks some crystal symmetries.
! Therefore we consider no crystal symmetry and reconstruct all.
!
b_abs = ABS(bfieldx) + ABS(bfieldy) + ABS(bfieldz)
IF (b_abs > eps80) THEN
!
WRITE(stdout, '(5x,a)') ' '
WRITE(stdout, '(5x,a)') REPEAT('=',93)
WRITE(stdout, '(5x,"BTE in the SERTA with B-field")')
WRITE(stdout, '(5x,a)') REPEAT('=',93)
!
! Generate a grid of k-points on the full BZ without symmetries
! The variable xkf_bz gets allocated here
IF (etf_mem < 3) CALL loadkmesh_fullBZ()
!
! Select the k-point that have non-zero inv_tau scattering rate
! In this routine the nkpt_ibztau and kpt_ibztau2ibz are allocated
CALL select_k(inv_tau)
!
IF (mp_mesh_k) THEN
! Since the external B-field breaks some crystal symmetries, we need to unfold
! every quantities in the full BZ. We cannot use k-point symmetries.
! In this routine the kpt_bz2bztau and kpt_bztau2bz are allocated
! and the nkpt_bztau_max is defined.
CALL unfold_k(bztoibz_mat)
!
! Unfold the etf, vkk, xkf, inv_tau and f_serta to full BZ composed of non-zero inv_tau points
! This routines allocate etf_all_b, vkk_all_b, wkf_all_b, f_serta_b, f_in_b, f_out_b, inv_tau_b
CALL unfold_all(etf_all, vkk_all, inv_tau, f_serta)
!
! Precompute the maximum size of the ind1 and ind2 pairs
! This routines computes nkpt_max.
CALL size_indkq(nind, nb_sp, xkf_sp, bztoibz_mat, sparse_q, sparse_k, sparse_i, sparse_j, sparse_t, &
inv_tau, nkpt_max)
!
! For a given ind, save the index k and k+q (ind1 and ind2) that are related by crystal symmetry.
! In the case of special k-points, count them in nb_sp_map(nkpt_bzfstd) where nkpt_bzfstd is the number of
! k-points with non-zero inv_tau for the ind range consider by this specific core.
! This routines allocates nsym_sp and ind_map.
lsp(:) = .FALSE.
nsymk(:) = 0
CALL create_indkq(nind, nkpt_max, nb_sp, xkf_sp, bztoibz_mat, sparse_q, sparse_k, sparse_i, sparse_j, &
sparse_t, inv_tau, nsymk, lsp)
!
ELSE ! Homogeneous mesh without k-point symmetry
!
! This routines allocate etf_all_b, vkk_all_b, wkf_all_b, f_serta_b, f_in_b, f_out_b, inv_tau_b
CALL create_all(etf_all, vkk_all, inv_tau, f_serta)
!
ENDIF ! mp_mesh_k
!
! f_in_b is equal to f_serta_b for the first iteration
f_in_b = f_serta_b
!
iter = 0
error(:) = 1000
! The tolerence is more strict for B-field IBTE
DO WHILE(MAXVAL(error) > eps20)
IF (iter == 1) THEN
WRITE(stdout, '(5x,a)') ' '
WRITE(stdout, '(5x,a)') REPEAT('=',93)
WRITE(stdout, '(5x,"Start solving iterative Boltzmann Transport Equation with B-field")')
WRITE(stdout, '(5x,a/)') REPEAT('=',93)
WRITE(stdout, '(5x,"Iteration number:", i10)') iter
ENDIF
IF (iter > 1) THEN
WRITE(stdout, '(5x,a)') ' '
WRITE(stdout, '(5x,"Iteration number:", i10)') iter
ENDIF ! iter >0
IF (iter > mob_maxiter) THEN
WRITE(stdout, '(5x,a)') REPEAT('=',93)
WRITE(stdout, '(5x,"The iteration reached the maximum but did not converge.")')
WRITE(stdout, '(5x,a/)') REPEAT('=',93)
EXIT
ENDIF
!
f_out_b(:, :, :, :) = zero
!
! iter == 0 corresponds to SERTA with B-field
IF (iter > 0) THEN
ikk = 0
DO ind = 1, nind
iq = sparse_q(ind)
ik = sparse_k(ind)
ibnd = sparse_i(ind)
jbnd = sparse_j(ind)
itemp = sparse_t(ind)
!
IF (mp_mesh_k) THEN
IF (lsp(ind)) THEN
! The k-point is a special k-point for which some symmetries send it to himself
DO nb = 1, nsymk(ind)
ikk = ikk + 1
ind1 = ind_map(1, ikk)
ind2 = ind_map(2, ikk)
f_out_b(:, ibnd, ind1, itemp) = f_out_b(:, ibnd, ind1, itemp) &
+ trans_prob(ind) * f_in_b(:, jbnd, ind2, itemp) / DBLE(nsym_sp(ikk))
ENDDO ! nb
ELSE ! not a special point
DO nb = 1, nsymk(ind)
ikk = ikk + 1
ind1 = ind_map(1, ikk)
ind2 = ind_map(2, ikk)
f_out_b(:, ibnd, ind1, itemp) = f_out_b(:, ibnd, ind1, itemp) &
+ trans_prob(ind) * f_in_b(:, jbnd, ind2, itemp)
ENDDO ! nb
ENDIF ! Logical special point
ELSE ! mp_mesh_k
!
CALL kpmq_map(xkf_all(:, 2 * ik - 1), xqf(:, iq), +1, nkq_abs)
f_out_b(:, ibnd, ik, itemp) = f_out_b(:, ibnd, ik, itemp) &
+ trans_prob(ind) * f_in_b(:, jbnd, nkq_abs, itemp)
ENDIF ! mp_mesh_k
ENDDO ! ind
CALL mp_sum(F_out_b, world_comm)
ENDIF ! iter > 0
!
! Multiply with the scattering rate inv_tau_b
DO itemp = 1, nstemp
DO ik = 1, nkpt_bztau_max
DO ibnd = 1, nbndfst
IF (ABS(inv_tau_b(ibnd, ik, itemp)) > eps160) THEN
f_out_b(:, ibnd, ik, itemp) = f_serta_b(:, ibnd, ik, itemp) + &
f_out_b(:, ibnd, ik, itemp) / (inv_tau_b(ibnd, ik, itemp))
ENDIF
ENDDO
ENDDO
ENDDO
!
IF (iter == 0) THEN
! Computing the derivative of the population takes time. Hence compute the mapping between neighbour k-points
! only once and store it here.
! We also check if we can do the derivative in Cartesian unit (more accurate) or if we have to do in crystal unit.
! In some tilded system with too coarse grids, increment points along the pure Cartesian direction
! (x,0,0), (0,y,0) and (0,0,z) cannot be found and one has to use crystal derivative
ALLOCATE(map_neigh(6, nkpt_bztau_max, nstemp), STAT = ierr)
IF (ierr /= 0) CALL errore('ibte', 'Error allocating map_neigh', 1)
map_neigh(:, :, :) = 0
cart_der = .TRUE.
CALL neighbk(map_neigh, cart_der, vec_min)
ENDIF
!
! Computes df_in/dk using finite difference
IF (cart_der) THEN
CALL k_derivative_cart(map_neigh, f_in_b, vec_min, df_in_b)
ELSE
CALL k_derivative_crys(map_neigh, f_in_b, df_in_b)
ENDIF
!
! Now add the finite magnetic field part
DO itemp = 1, nstemp
etemp = gtemp(itemp)
DO ikbz = 1, nkpt_bztau_max
DO ibnd = 1, nbndfst
IF (ABS(inv_tau_b(ibnd, ikbz, itemp)) > eps160) THEN
vb(1) = vkk_all_b(2, ibnd, ikbz, itemp) * bfieldz - vkk_all_b(3, ibnd, ikbz, itemp) * bfieldy
vb(2) = vkk_all_b(3, ibnd, ikbz, itemp) * bfieldx - vkk_all_b(1, ibnd, ikbz, itemp) * bfieldz
vb(3) = vkk_all_b(1, ibnd, ikbz, itemp) * bfieldy - vkk_all_b(2, ibnd, ikbz, itemp) * bfieldx
f_out_b(1, ibnd, ikbz, itemp) = DOT_PRODUCT(vb(:), df_in_b(:, 1, ibnd, ikbz, itemp)) &
/ (inv_tau_b(ibnd, ikbz, itemp)) + f_out_b(1, ibnd, ikbz, itemp)
f_out_b(2, ibnd, ikbz, itemp) = DOT_PRODUCT(vb(:), df_in_b(:, 2, ibnd, ikbz, itemp)) &
/ (inv_tau_b(ibnd, ikbz, itemp)) + f_out_b(2, ibnd, ikbz, itemp)
f_out_b(3, ibnd, ikbz, itemp) = DOT_PRODUCT(vb(:), df_in_b(:, 3, ibnd, ikbz, itemp)) &
/ (inv_tau_b(ibnd, ikbz, itemp)) + f_out_b(3, ibnd, ikbz, itemp)
ENDIF ! inv_tau_b
ENDDO ! ibnd
ENDDO ! ik
ENDDO ! itemp
!
IF (iter == 0) THEN
CALL print_mob_b(f_out_b, vkk_all_b, etf_all_b, wkf_all_b, ef0, &
carrier_density, sigmab_serta, max_mob)
ELSE
CALL print_mob_b(f_out_b, vkk_all_b, etf_all_b, wkf_all_b, ef0, &
carrier_density, sigmab_bte, max_mob)
ENDIF
!
! Computes the error
DO itemp = 1, nstemp
error(itemp) = ABS(max_mob(itemp) - av_mob_old(itemp))
ENDDO
av_mob_old = max_mob
WRITE(stdout, '(a)')
WRITE(stdout, '(50x, 1E16.6, a)') MAXVAL(error), ' Max error'
!
! Save F_in
! Linear mixing
f_in_b = (1.0 - broyden_beta) * f_in_b + broyden_beta * f_out_b
f_out_b = zero
!
iter = iter + 1
!
ENDDO ! end of while loop
!
! Once we are converged print Hall factor
WRITE(stdout, '(/5x, a)') REPEAT('=', 93)
WRITE(stdout, '(5x, a)') 'Summary and Hall factor'
WRITE(stdout, '(5x, a)') REPEAT('=', 93)
!
CALL print_hall(carrier_density, sigma_serta, sigma_bte, sigmab_serta, sigmab_bte)
!
IF (mp_mesh_k) THEN
DEALLOCATE(kpt_bz2bztau, STAT = ierr)
IF (ierr /= 0) CALL errore('ibte', 'Error deallocating kpt_bz2bztau', 1)
DEALLOCATE(kpt_bztau2bz, STAT = ierr)
IF (ierr /= 0) CALL errore('ibte', 'Error deallocating kpt_bztau2bz', 1)
ENDIF ! mp_mesh_k
DEALLOCATE(vkk_all_b, STAT = ierr)
IF (ierr /= 0) CALL errore('ibte', 'Error deallocating vkk_all_b', 1)
DEALLOCATE(etf_all_b, STAT = ierr)
IF (ierr /= 0) CALL errore('ibte', 'Error deallocating etf_all_b', 1)
DEALLOCATE(wkf_all_b, STAT = ierr)
IF (ierr /= 0) CALL errore('ibte', 'Error deallocating wkf_all_b', 1)
DEALLOCATE(f_serta_b, STAT = ierr)
IF (ierr /= 0) CALL errore('ibte', 'Error deallocating f_serta_b', 1)
DEALLOCATE(f_in_b, STAT = ierr)
IF (ierr /= 0) CALL errore('ibte', 'Error deallocating f_in_b', 1)
DEALLOCATE(f_out_b, STAT = ierr)
IF (ierr /= 0) CALL errore('ibte', 'Error deallocating f_out_b', 1)
DEALLOCATE(inv_tau_b, STAT = ierr)
IF (ierr /= 0) CALL errore('ibte', 'Error deallocating inv_tau_b', 1)
DEALLOCATE(df_in_b, STAT = ierr)
IF (ierr /= 0) CALL errore('ibte', 'Error deallocating df_in_b', 1)
ENDIF ! B_abs
!
! Deallocate
IF (mp_mesh_k) THEN
DEALLOCATE(xkf_sp, STAT = ierr)

173
EPW/src/utilities.f90
View File

@ -634,72 +634,113 @@
ENDIF
icbm = ivbm + 1 ! Nb of bands
!
! If we only Wannierze valence bands.
IF (icbm > nbndsub) icbm = 0
!
! Initialization value. Should be large enough ...
evbm = -10000d0
ecbm = 10000d0 ! In Ry
!
DO ik = 1, nkf
ikk = 2 * ik - 1
DO ibnd = 1, nbndsub
IF (ibnd < ivbm + 1) THEN
IF (etf(ibnd, ikk) > evbm) THEN
evbm = etf (ibnd, ikk)
! We Wannerize both the CB and VB
IF (ivbm > 0 .AND. icbm > 0) THEN
DO ik = 1, nkf
ikk = 2 * ik - 1
DO ibnd = 1, nbndsub
IF (ibnd < ivbm + 1) THEN
IF (etf(ibnd, ikk) > evbm) THEN
evbm = etf(ibnd, ikk)
ENDIF
ENDIF
ENDIF
! Find cbm index
IF (ibnd > ivbm) THEN
! Find cbm index
IF (ibnd > ivbm) THEN
IF (etf(ibnd, ikk) < ecbm) THEN
ecbm = etf(ibnd, ikk)
ENDIF
ENDIF
ENDDO
ENDDO
! Find max and min across pools
CALL mp_max(evbm, inter_pool_comm)
CALL mp_min(ecbm, inter_pool_comm)
IF (itemp == 1) THEN
WRITE(stdout, '(5x, "Valence band maximum = ", f10.6, " eV")') evbm * ryd2ev
WRITE(stdout, '(5x, "Conduction band minimum = ", f10.6, " eV")') ecbm * ryd2ev
ENDIF
ENDIF ! ivbm > 0 .AND. icbm > 0
!
! We only Wannierze the valence bands
IF (icbm == 0) THEN
DO ik = 1, nkf
ikk = 2 * ik - 1
DO ibnd = 1, nbndsub
IF (etf(ibnd, ikk) > evbm) THEN
evbm = etf(ibnd, ikk)
ENDIF
ENDDO
ENDDO
! Find max across pools
CALL mp_max(evbm, inter_pool_comm)
IF (itemp == 1) THEN
WRITE(stdout, '(5x, "Valence band maximum = ", f10.6, " eV")') evbm * ryd2ev
ENDIF
ENDIF ! icbm == 0
!
! If we only Wannierized the conduction bands
IF (ivbm == 0) THEN
DO ik = 1, nkf
ikk = 2 * ik - 1
DO ibnd = 1, nbndsub
IF (etf(ibnd, ikk) < ecbm) THEN
ecbm = etf(ibnd, ikk)
ENDIF
ENDIF
ENDDO
ENDDO
ENDDO
!
! Find max and min across pools
!
CALL mp_max(evbm, inter_pool_comm)
CALL mp_min(ecbm, inter_pool_comm)
!
IF (itemp == 1) THEN
WRITE(stdout, '(5x, "Valence band maximum = ", f10.6, " eV")') evbm * ryd2ev
WRITE(stdout, '(5x, "Conduction band minimum = ", f10.6, " eV")') ecbm * ryd2ev
ENDIF
! Find min across pools
CALL mp_min(ecbm, inter_pool_comm)
IF (itemp == 1) THEN
WRITE(stdout, '(5x, "Conduction band minimum = ", f10.6, " eV")') ecbm * ryd2ev
ENDIF
ENDIF ! ivbm == 0
!
! Store e^(e_nk/kbT) on each core
DO ik = 1, nkf
DO ibnd = 1, nbndsub
ikk = 2 * ik - 1
! Because the number are so large. It does lead to instabilities
! Therefore we rescale everything to the VBM
IF (ABS(etemp) < eps80) THEN
CALL errore('fermicarrier', 'etemp cannot be 0', 1)
ELSE
arg = (etf(ibnd, ikk) - evbm) / etemp
ENDIF
!
IF (arg < - maxarg) THEN
ks_exp(ibnd, ik) = zero
ELSE
ks_exp(ibnd, ik) = EXP(arg)
ENDIF
IF (ivbm > 0) THEN
DO ik = 1, nkf
DO ibnd = 1, nbndsub
ikk = 2 * ik - 1
! Because the number are so large. It does lead to instabilities
! Therefore we rescale everything to the VBM
IF (ABS(etemp) < eps80) THEN
CALL errore('fermicarrier', 'etemp cannot be 0', 1)
ELSE
arg = (etf(ibnd, ikk) - evbm) / etemp
ENDIF
!
IF (arg < - maxarg) THEN
ks_exp(ibnd, ik) = zero
ELSE
ks_exp(ibnd, ik) = EXP(arg)
ENDIF
ENDDO
ENDDO
ENDDO
ENDIF ! ivbm > 0
!
! Store e^(e_nk/kbT) on each core for the electrons (CBM only)
DO ik = 1, nkf
DO ibnd = 1, nbndsub
ikk = 2 * ik - 1
! Because the number are so large. It does lead to instabilities
! Therefore we rescale everything to the CBM
arg = (etf(ibnd, ikk) - ecbm) / etemp
!
IF (arg > maxarg) THEN
ks_expcb(ibnd, ik) = 1.0d200
ELSE
ks_expcb(ibnd, ik) = EXP(arg)
ENDIF
IF (icbm > 0) THEN
DO ik = 1, nkf
DO ibnd = 1, nbndsub
ikk = 2 * ik - 1
! Because the number are so large. It does lead to instabilities
! Therefore we rescale everything to the CBM
arg = (etf(ibnd, ikk) - ecbm) / etemp
!
IF (arg > maxarg) THEN
ks_expcb(ibnd, ik) = 1.0d200
ELSE
ks_expcb(ibnd, ik) = EXP(arg)
ENDIF
ENDDO
ENDDO
ENDDO
ENDIF ! icbm > 0
!
! Case 1 : Intrinsic mobilities (electron and hole concentration are the same)
! Starting bounds energy for the biscection method. The energies are rescaled to the VBM
@ -769,7 +810,11 @@
!
! Case 2 :
! Hole doped mobilities (Carrier concentration should be larger than 1E5 cm^-3)
factor = inv_cell * (bohr2ang * ang2cm)**(-3.d0)
IF (system_2d) THEN
factor = inv_cell * (bohr2ang * ang2cm)**(-2.d0)
ELSE
factor = inv_cell * (bohr2ang * ang2cm)**(-3.d0)
ENDIF
eup = 1d-160 ! e^(-large) = 0.0 (small)
elw = 1.0d0 ! e^0 = 1
IF (ncarrier < -1E5 .OR. (int_mob .AND. carrier)) THEN
@ -992,20 +1037,18 @@
ENDDO
ENDDO
IF (wfcelec) then
DO ik = 1, nkqf
DO ibnd = 1, nbndsub
ebnd = etf(ibnd, ik)
!
IF (ebnd < fsthick + ef .and. ebnd > ef) THEN
!IF (ABS(ebnd - ef) < fsthick) THEN
ibndmin = MIN(ibnd, ibndmin)
ibndmax = MAX(ibnd, ibndmax)
ebndmin = MIN(ebnd, ebndmin)
ebndmax = MAX(ebnd, ebndmax)
ENDIF
!
ENDDO
DO ik = 1, nkqf
DO ibnd = 1, nbndsub
ebnd = etf(ibnd, ik)
!
IF (ebnd < fsthick + ef .AND. ebnd > ef) THEN
ibndmin = MIN(ibnd, ibndmin)
ibndmax = MAX(ibnd, ibndmax)
ebndmin = MIN(ebnd, ebndmin)
ebndmax = MAX(ebnd, ebndmax)
ENDIF
ENDDO
ENDDO
ENDIF
!
tmp = DBLE(ibndmin)

106
EPW/src/wan2bloch.f90
View File

@ -300,7 +300,7 @@
USE kinds, ONLY : DP
USE cell_base, ONLY : at, bg
USE ions_base, ONLY : amass, tau, nat, ityp
USE elph2, ONLY : rdw, epsi, zstar
USE elph2, ONLY : rdw, epsi, zstar, qrpl
USE epwcom, ONLY : lpolar, lphase, use_ws, nqc1, nqc2, nqc3
USE constants_epw, ONLY : twopi, ci, czero, zero, one, eps12
USE rigid, ONLY : cdiagh2
@ -394,7 +394,7 @@
CALL cryst_to_cart(1, xq, bg, 1)
!
! add the long-range term to D(q)
IF (lpolar) THEN
IF (lpolar .OR. qrpl) THEN
! xq has to be in 2pi/a
CALL rgd_blk(nqc1, nqc2, nqc3, nat, chf, xq, tau, epsi, zstar, +1.d0)
!
@ -476,11 +476,12 @@
USE kinds, ONLY : DP
USE cell_base, ONLY : at, bg
USE ions_base, ONLY : amass, tau, nat, ityp
USE elph2, ONLY : ifc, epsi, zstar, wscache
USE epwcom, ONLY : lpolar, nqc1, nqc2, nqc3
USE elph2, ONLY : ifc, epsi, zstar, wscache, qrpl
USE epwcom, ONLY : lpolar, nqc1, nqc2, nqc3, lphase
USE io_global, ONLY : stdout
USE rigid_epw, ONLY : rgd_blk
USE constants_epw, ONLY : twopi, czero, zero, one, eps8
USE low_lvl, ONLY : utility_zdotu
USE constants_epw, ONLY : twopi, czero, zero, one, eps8, eps12
!
IMPLICIT NONE
!
@ -650,7 +651,7 @@
ENDDO
ENDDO
!
IF (lpolar) THEN
IF (lpolar .OR. qrpl) THEN
! xq has to be in 2pi/a
CALL rgd_blk(nqc1, nqc2, nqc3, nat, chf, xq, tau, epsi, zstar, +1.d0)
!
@ -685,6 +686,26 @@
CALL zhpevx('V', 'A', 'U', nmodes, champ , zero, zero, &
0, 0, -one, neig, w, cz, nmodes, cwork, rwork, iwork, ifail, info)
!
! clean noise
DO jmode = 1,nmodes
DO imode = 1,nmodes
IF (ABS(cz(imode, jmode)) < eps12) cz(imode, jmode) = czero
ENDDO
ENDDO
!
! DS - Impose phase
IF (lphase) THEN
DO jmode = 1,nmodes
INNER : DO imode = 1,nmodes
IF (ABS(cz(imode, jmode)) > eps12) THEN
cz(:, jmode) = cz(:, jmode) * CONJG(cz(imode,jmode))
cz(:, jmode) = cz(:, jmode) / SQRT(utility_zdotu(CONJG(cz(:, jmode)),cz(:, jmode)))
EXIT INNER
ENDIF
END DO INNER
ENDDO
ENDIF
!
! cuf(nmodes, nmodes) is rotation matrix (eigenmodes e_k)
!
cuf = cz
@ -707,7 +728,7 @@
USE kinds, ONLY : DP
USE cell_base, ONLY : at, bg
USE ions_base, ONLY : tau, nat
USE elph2, ONLY : ifc, epsi, zstar, wscache
USE elph2, ONLY : ifc, epsi, zstar, wscache, qrpl
USE epwcom, ONLY : lpolar, nqc1, nqc2, nqc3
USE constants_epw, ONLY : twopi, czero, zero, eps8
USE io_global, ONLY : stdout
@ -840,7 +861,7 @@
ENDDO
ENDDO
!
IF (lpolar) THEN
IF (lpolar .OR. qrpl) THEN
! xq has to be in 2pi/a
CALL rgd_blk(nqc1, nqc2, nqc3, nat, chf, xq, tau, epsi, zstar, +1.d0)
!
@ -1723,7 +1744,7 @@
!! Is equal to the number of Wannier function if use_ws == .TRUE. Is equal to 1 otherwise.
INTEGER, INTENT(in) :: nat
!! Is equal to the number of atoms if use_ws == .TRUE. or 1 otherwise
INTEGER, INTENT(in) :: ndegen_g(nrr_g, nat, dims, dims)
INTEGER, INTENT(in) :: ndegen_g(dims, nrr_g, nat)
!! Number of degeneracy of WS points
INTEGER, INTENT(in) :: nbnd
!! Number of bands
@ -1774,7 +1795,7 @@
!! Exponential for the FT
COMPLEX(KIND = DP) :: eptmp(nbnd, nbnd, nrr_k, nmodes)
!! Temporary matrix to store el-ph
COMPLEX(KIND = DP) :: cfac(nat, nrr_g, dims, dims)
COMPLEX(KIND = DP) :: cfac(dims, nat, nrr_g)
!! Factor for the FT
COMPLEX(KIND = DP), ALLOCATABLE :: epmatw(:, :, :, :)
!! El-ph matrix elements
@ -1812,7 +1833,7 @@
ENDIF
!
eptmp(:, :, :, :) = czero
cfac(:, :, :, :) = czero
cfac(:, :, :) = czero
!
IF (use_ws) THEN
DO irn = ir_start, ir_stop
@ -1822,11 +1843,9 @@
! note xxq is assumed to be already in cryst coord
!
rdotk = twopi * DOT_PRODUCT(xxq, DBLE(irvec_g(:, ir)))
DO iw2 = 1, dims
DO iw = 1, dims
IF (ndegen_g(ir, na, iw, iw2) > 0) &
cfac(na, ir, iw, iw2) = EXP(ci * rdotk) / DBLE(ndegen_g(ir, na, iw, iw2))
ENDDO
DO iw = 1, dims
IF (ndegen_g(iw, ir, na) > 0) &
cfac(iw, na, ir) = EXP(ci * rdotk) / DBLE(ndegen_g(iw, ir, na))
ENDDO
ENDDO
!
@ -1838,7 +1857,7 @@
!
rdotk = twopi * DOT_PRODUCT(xxq, DBLE(irvec_g(:, ir)))
! Note that ndegen is always > 0 if use_ws == false
cfac(1, ir, 1, 1) = EXP(ci * rdotk) / DBLE(ndegen_g(ir, 1, 1, 1))
cfac(1, 1, ir) = EXP(ci * rdotk) / DBLE(ndegen_g(1, ir, 1))
ENDDO
!
ENDIF
@ -1850,11 +1869,9 @@
ir = (irn - 1) / nat + 1
na = MOD(irn - 1, nat) + 1
!
DO iw2 = 1, dims
DO iw = 1, dims
CALL ZAXPY(nrr_k * 3, cfac(na, ir, iw, iw2), epmatwp(iw, iw2, :, 3 * (na - 1) + 1:3 * na, ir), 1, &
eptmp(iw, iw2, :, 3 * (na - 1) + 1:3 * na), 1)
ENDDO
DO iw = 1, dims
CALL ZAXPY(nrr_k * 3, cfac(iw, na, ir), epmatwp(iw, iw2, :, 3 * (na - 1) + 1:3 * na, ir), 1, &
eptmp(iw, iw2, :, 3 * (na - 1) + 1:3 * na), 1)
ENDDO
ENDDO
ELSE ! use_ws
@ -1862,7 +1879,7 @@
ir = (irn - 1) / nmodes + 1
imode = MOD(irn-1, nmodes) + 1
!
CALL ZAXPY(nbnd * nbnd * nrr_k, cfac(1, ir, 1, 1), epmatwp(:, :, :, imode, ir), 1, eptmp(:, :, :, imode), 1)
CALL ZAXPY(nbnd * nbnd * nrr_k, cfac(1, 1, ir), epmatwp(:, :, :, imode, ir), 1, eptmp(:, :, :, imode), 1)
ENDDO
ENDIF
!CALL zgemv( 'n', nbnd * nbnd * nrr_k * 3, ir_stop - ir_start + 1, cone, &
@ -1919,20 +1936,16 @@
IF (ierr /= 0) CALL errore('ephwan2blochp', 'error in MPI_FILE_READ_AT', 1)
IF (add == 1 .AND. irn == ir_stop + add) CYCLE
!
DO iw2 = 1, dims
DO iw = 1, dims
CALL ZAXPY(nrr_k * 3, cfac(na, ir, iw, iw2), epmatw(iw, iw2, :, :), 1, &
eptmp(iw, iw2, :, 3 * (na - 1) + 1:3 * na), 1)
ENDDO
DO iw = 1, dims
CALL ZAXPY(nrr_k * 3 * nbnd, cfac(iw, na, ir), epmatw(iw, :, :, :), 1, &
eptmp(iw, :, :, 3 * (na - 1) + 1:3 * na), 1)
ENDDO
#else
CALL rwepmatw(epmatw, nbnd, nrr_k, nmodes, ir, iunepmatwp, -1)
!
DO iw2 = 1, dims
DO iw = 1, dims
CALL ZAXPY(nrr_k * 3, cfac(na, ir, iw, iw2), epmatw(iw, iw2, :, 3 * (na - 1) + 1:3 * na), 1, &
eptmp(iw, iw2, :, 3 * (na - 1) + 1:3 * na), 1)
ENDDO
DO iw = 1, dims
CALL ZAXPY(nrr_k * 3 * nbnd, cfac(iw, na, ir), epmatw(iw, :, :, 3 * (na - 1) + 1:3 * na), 1, &
eptmp(iw, :, :, 3 * (na - 1) + 1:3 * na), 1)
ENDDO
#endif
ENDDO ! irn
@ -1976,13 +1989,13 @@
IF (ierr /= 0) CALL errore('ephwan2blochp', 'error in MPI_FILE_READ_AT', 1)
IF (add == 1 .AND. irn == ir_stop + add) CYCLE
!
CALL ZAXPY(nbnd * nbnd * nrr_k, cfac(1, ir, 1, 1), epmatw(:, :, :, 1), 1, &
CALL ZAXPY(nbnd * nbnd * nrr_k, cfac(1, 1, ir), epmatw(:, :, :, 1), 1, &
eptmp(:, :, :, imode), 1)
!
#else
CALL rwepmatw(epmatw, nbnd, nrr_k, nmodes, ir, iunepmatwp, -1)
!
CALL ZAXPY(nbnd * nbnd * nrr_k, cfac(1, ir, 1, 1), &
CALL ZAXPY(nbnd * nbnd * nrr_k, cfac(1, 1, ir), &
epmatw(:, :, :, imode), 1, eptmp(:, :, :, imode), 1)
#endif
ENDDO ! irn
@ -2232,7 +2245,7 @@
!! Is equal to the number of atoms if use_ws == .TRUE. or 1 otherwise.
INTEGER, INTENT(in) :: irvec_g(3, nrr_g)
!! Coordinates of WS points
INTEGER, INTENT(in) :: ndegen_g(nrr_g, nat, dims, dims)
INTEGER, INTENT(in) :: ndegen_g(nrr_g, nat, dims)
!! Number of degeneracy of WS points
INTEGER, INTENT(in) :: nbnd
!! Number of bands
@ -2276,7 +2289,7 @@
!
REAL(KIND = DP) :: rdotk
!! Exponential for the FT
COMPLEX(KIND = DP) :: cfac(nrr_g, dims, dims)
COMPLEX(KIND = DP) :: cfac(nat, nrr_g, dims)
!! Factor for the FT
COMPLEX(KIND = DP), ALLOCATABLE :: epmatw(:, :, :)
!! El-ph matrix elements
@ -2308,11 +2321,9 @@
! note xxq is assumed to be already in cryst coord
rdotk = twopi * DOT_PRODUCT(xxq, DBLE(irvec_g(:, ir)))
na = (imode - 1) / 3 + 1
DO iw2 = 1, dims
DO iw = 1, dims
IF (ndegen_g(ir, na, iw, iw2) > 0) &
cfac(ir, iw, iw2) = EXP(ci * rdotk) / DBLE(ndegen_g(ir, na, iw, iw2))
ENDDO
DO iw = 1, dims
IF (ndegen_g(ir, na, iw) > 0) &
cfac(na, ir, iw) = EXP(ci * rdotk) / DBLE(ndegen_g(ir, na, iw))
ENDDO
ENDDO
ELSE
@ -2320,7 +2331,7 @@
!
! note xxq is assumed to be already in cryst coord
rdotk = twopi * DOT_PRODUCT(xxq, DBLE(irvec_g(:, ir)))
cfac(ir, 1, 1) = EXP(ci * rdotk) / DBLE(ndegen_g(ir, 1, 1, 1))
cfac(1, ir, 1) = EXP(ci * rdotk) / DBLE(ndegen_g(ir, 1, 1))
ENDDO
ENDIF
!
@ -2365,13 +2376,12 @@
#endif
!
IF (use_ws) THEN
DO iw2 = 1, dims
DO iw = 1, dims
CALL ZAXPY(nrr_k, cfac(ir, iw, iw2), epmatw(iw, iw2, :), 1, epmatf(iw, iw2, :), 1)
ENDDO
na = (imode - 1) / 3 + 1
DO iw = 1, dims
CALL ZAXPY(nbnd * nrr_k, cfac(na, ir, iw), epmatw(iw, :, :), 1, epmatf(iw, :, :), 1)
ENDDO
ELSE
CALL ZAXPY(nbnd * nbnd * nrr_k, cfac(ir, 1, 1), epmatw, 1, epmatf, 1)
CALL ZAXPY(nbnd * nbnd * nrr_k, cfac(1, ir, 1), epmatw, 1, epmatf, 1)
ENDIF
!
ENDDO

261
EPW/src/wigner.f90
View File

@ -23,12 +23,14 @@
w_centers, dims, tau, dims2)
!-----------------------------------------------------------------
!!
!! June 2018 - SP - CV
!! Aug 2020 - SP : Optimal WS set for g (wigner_seitzgk and wigner_seitzgq)
!! June 2018 - SP - CV : Optimal WS set for el and ph (wigner_seitzk and wigner_seitzq)
!!
!! This routine wrap the call to three Wigner-Seitz routines:
!! wigner_seitzk : Contruct a grid of points that fall inside of (and eventually
!! on the surface of) the Wigner-Seitz supercell centered on the
!! origin of the Bravais lattice. Use for electronic properties.
!! wigner_seitzk : Creates a set of WS vectors for each pair of Wannier centers r_n - r_m
!! On exiting, ndegen_k contains the degeneracies of each pairs
!! of wannier centers while irvec_k contains the minimal communal sets of WS vectors.
!! Used for electronic properties
!! wigner_seitzq : Creates a set of WS vectors for each pair of atoms tau(nb)-tau(na)
!! On exiting, ndegen_q contains the degeneracies of each pairs
!! of atoms while irvec_q contains the minimal communal sets of WS vectors.
@ -38,7 +40,7 @@
!! while irvec_g contains the minimal communal sets of WS vectors.
!! Used for electron-phonon properties.
!!
!! Note 1: ndegen_k is always > 0 while ndegen_q and ndegen_g might contains 0 weigths.
!! Note 1: ndegen_k, ndegen_q and ndegen_g might contains 0 weigths.
!! Note 2: No sorting of vectors is needed anymore
!! Note 3: The dimension 20*nkc1*nkc2*nkc3 should be safe enough.
!! Note 4: The Wigner-Seitz construction in EPW was done by constructing a cell
@ -76,20 +78,21 @@
INTEGER, INTENT(in) :: dims2
!! Number of atoms
INTEGER, ALLOCATABLE, INTENT(out) :: irvec_k(:, :)
!! INTEGER components of the ir-th Wigner-Seitz grid point in the basis
!! Integer components of the ir-th Wigner-Seitz grid point in the basis
!! of the lattice vectors for electrons
INTEGER, ALLOCATABLE, INTENT(out) :: irvec_q(:, :)
!! INTEGER components of the ir-th Wigner-Seitz grid point for phonons
!! Integer components of the ir-th Wigner-Seitz grid point for phonons
INTEGER, ALLOCATABLE, INTENT(out) :: irvec_g(:, :)
!! INTEGER components of the ir-th Wigner-Seitz grid point for electron-phonon
!! Integer components of the ir-th Wigner-Seitz grid point for electron-phonon
INTEGER, ALLOCATABLE, INTENT(out) :: ndegen_k(:, :, :)
!! Wigner-Seitz number of degenerescence (weights) for the electrons grid
!! Wigner-Seitz number of degenerescence (weights) for the electrons grid that depend on
!! Wannier centers $R + r_n - r_m$
INTEGER, ALLOCATABLE, INTENT(out) :: ndegen_q(:, :, :)
!! Wigner-Seitz weights for the phonon grid that depend on
!! atomic positions $R + \tau(nb) - \tau(na)$
INTEGER, ALLOCATABLE, INTENT(out) :: ndegen_g(:, :, :, :)
INTEGER, ALLOCATABLE, INTENT(out) :: ndegen_g(:, :, :)
!! Wigner-Seitz weights for the electron-phonon grid that depend on
!! atomic positions $R - \tau(na)$
!! atomic positions $R + \tau(na) - r_m$
REAL(KIND = DP), ALLOCATABLE, INTENT(out) :: wslen_k(:)
!! real-space length for electrons, in units of alat
REAL(KIND = DP), ALLOCATABLE, INTENT(out) :: wslen_q(:)
@ -104,6 +107,8 @@
! Work Variables
INTEGER :: ir
!! Index for WS vectors
INTEGER :: na
!! Atom index
INTEGER :: nrr_k
!! maximum number of WS vectors for the electrons
INTEGER :: nrr_q
@ -113,18 +118,18 @@
INTEGER :: ierr
!! Error status
INTEGER :: irvec_kk (3, 20 * nkc1 * nkc2 * nkc3)
!! local INTEGER components of the ir-th Wigner-Seitz grid point
!! local integer components of the ir-th Wigner-Seitz grid point
!! in the basis of the lattice vectors for electrons
INTEGER :: irvec_qq(3, 20 * nqc1 * nqc2 * nqc3)
!! local INTEGER components of the ir-th Wigner-Seitz grid point for phonons
!! local integer components of the ir-th Wigner-Seitz grid point for phonons
INTEGER :: irvec_gg(3, 20 * nqc1 * nqc2 * nqc3)
!! local INTEGER components of the ir-th Wigner-Seitz grid point for electron-phonons
!! local integer components of the ir-th Wigner-Seitz grid point for electron-phonons
!! We use nkc1 instead of nqc1 because the k-grid is always larger or equal to q-grid.
INTEGER :: ndegen_kk(20 * nkc1 * nkc2 * nkc3, dims, dims)
!! local Wigner-Seitz number of degenerescence (weights) for the electrons grid
INTEGER :: ndegen_qq(20 * nqc1 * nqc2 * nqc3, dims2, dims2)
!! local Wigner-Seitz number of degenerescence (weights) for the phonons grid
INTEGER :: ndegen_gg(20 * nqc1 * nqc2 * nqc3, dims2, dims, dims)
INTEGER :: ndegen_gg(20 * nqc1 * nqc2 * nqc3, dims2, dims)
!! local Wigner-Seitz number of degenerescence (weights) for the electron-phonons grid
REAL(KIND = DP) :: wslen_kk(20 * nkc1 * nkc2 * nkc3)
!! local real-space length for electrons, in units of alat
@ -154,7 +159,7 @@
IF (ierr /= 0) CALL errore('wigner_seitz_wrap', 'Error allocating ndegen_k', 1)
ALLOCATE(ndegen_q(nrr_q, dims2, dims2), STAT = ierr)
IF (ierr /= 0) CALL errore('wigner_seitz_wrap', 'Error allocating ndegen_q', 1)
ALLOCATE(ndegen_g(nrr_g, dims2, dims, dims), STAT = ierr)
ALLOCATE(ndegen_g(dims, nrr_g, dims2), STAT = ierr)
IF (ierr /= 0) CALL errore('wigner_seitz_wrap', 'Error allocating ndegen_g', 1)
ALLOCATE(wslen_k(nrr_k), STAT = ierr)
IF (ierr /= 0) CALL errore('wigner_seitz_wrap', 'Error allocating wslen_k', 1)
@ -175,9 +180,11 @@
wslen_q(ir) = wslen_qq(ir)
ENDDO
DO ir = 1, nrr_g
ndegen_g(ir, :, :, :) = ndegen_gg(ir, :, :, :)
irvec_g(:, ir) = irvec_gg(:, ir)
wslen_g(ir) = wslen_gg(ir)
DO na = 1, dims2
ndegen_g(:, ir, na) = ndegen_gg(ir, na, :)
ENDDO
irvec_g(:, ir) = irvec_gg(:, ir)
wslen_g(ir) = wslen_gg(ir)
ENDDO
!
!-----------------------------------------------------------------------------
@ -410,12 +417,11 @@
SUBROUTINE wigner_seitzg(nc1, nc2, nc3, irvec, ndegen, wslen, nrr, w_centers, tau, dims, dims2)
!-----------------------------------------------------------------
!!
!! SP - Aug 2020
!! Calculates a grid of points that fall inside of (and eventually
!! on the surface of) the Wigner-Seitz supercell centered on
!! each atoms.
!! on the surface of) the Wigner-Seitz supercell centered on each atom - wannier center pairs.
!! Follows Eq. 66 of PRB 55, 10355 (1997).
!! We are part of the WS if $R_b - \tau_{\kappa}$ is inside the
!! supercell.
!! We are part of the WS if $R_b + \tau_{\kappa} - r_n$ is inside the supercell.
!!
!-----------------------------------------------------------------
USE kinds, ONLY : DP
@ -426,21 +432,21 @@
IMPLICIT NONE
!
INTEGER, INTENT(in) :: nc1
!! size of the uniform k mesh
!! size of the uniform q mesh
INTEGER, INTENT(in) :: nc2
!! size of the uniform k mesh
!! size of the uniform q mesh
INTEGER, INTENT(in) :: nc3
!! size of the uniform k mesh
!! size of the uniform q mesh
INTEGER, INTENT(in) :: dims
!! Dims is either nbndsub or 1 depending on use_ws
!! dims is either nbndsub or 1 depending on use_ws
INTEGER, INTENT(in) :: dims2
!! Number of atoms
!! dims2 is either the number of atoms or 1 depending on use_ws
INTEGER, INTENT(out) :: irvec(3, 20 * nc1 * nc2 * nc3)
!! INTEGER components of the ir-th Wigner-Seitz grid point in the basis of the lattice vectors
INTEGER, INTENT(out) :: ndegen(20 * nc1 * nc2 * nc3, dims2, dims, dims)
!! Integer components of the ir-th Wigner-Seitz grid point in the basis of the lattice vectors
INTEGER, INTENT(out) :: ndegen(20 * nc1 * nc2 * nc3, dims2, dims)
!! Number of degeneracies
INTEGER, INTENT(out) :: nrr
!! number of Wigner-Seitz grid points
!! Number of Wigner-Seitz grid points
REAL(KIND = DP), INTENT(in) :: w_centers(3, dims)
!! Wannier centers
REAL(KIND = DP), INTENT(in) :: tau(3, dims2)
@ -471,12 +477,12 @@
!! The metric tensor
INTEGER :: ierr
!! Error status
INTEGER :: nrr_tmp(dims2, dims, dims)
INTEGER :: nrr_tmp(dims2, dims)
!! Temporary array that contains the max number of WS vectors
!! for a pair of atoms.
INTEGER :: irvec_tmp(3, 20 * nc1 * nc2 * nc3, dims2, dims, dims)
INTEGER :: irvec_tmp(3, 20 * nc1 * nc2 * nc3, dims2, dims)
!! Temporary WS vectors for each atoms
INTEGER :: ndegen_tmp(20 * nc1 * nc2 * nc3, dims2, dims, dims)
INTEGER :: ndegen_tmp(20 * nc1 * nc2 * nc3, dims2, dims)
!! Temporary WS vectors weigths for each atoms
REAL(KIND = DP) :: adot(3, 3)
!! Dot product between lattice vector
@ -509,129 +515,118 @@
! primitive supercell. In the end nrr contains the total number of grids
! points that have been found in the Wigner-Seitz cell
!
nrr_tmp(:, :, :) = 0
nrr_tmp(:, :) = 0
DO iw = 1, dims
DO iw2 = 1, dims
DO na = 1, dims2
DO n1 = -2 * nc1, 2 * nc1
DO n2 = -2 * nc2, 2 * nc2
DO n3 = -2 * nc3, 2 * nc3
!
! Loop over the 5^3 = 125 points R. R=0 corresponds to i1=i2=i3=2, or icnt=63
!
i = 0
dist(:) = 0.d0
DO i1 = -2, 2
DO i2 = -2, 2
DO i3 = -2, 2
i = i + 1
!
! Calculate distance squared |r-R|^2
!
!ndiff(1) = n1 - i1*nc1 + ( tau(1,na) + w_centers(1,iw2) + w_centers(1,iw) ) / 3.d0
!ndiff(2) = n2 - i2*nc2 + ( tau(2,na) + w_centers(2,iw2) + w_centers(2,iw) ) / 3.d0
!ndiff(3) = n3 - i3*nc3 + ( tau(3,na) + w_centers(3,iw2) + w_centers(3,iw) ) / 3.d0
ndiff(1) = n1 - i1 * nc1 + tau(1, na) - (w_centers(1, iw2) + w_centers(1, iw)) / 2.d0
ndiff(2) = n2 - i2 * nc2 + tau(2, na) - (w_centers(2, iw2) + w_centers(2, iw)) / 2.d0
ndiff(3) = n3 - i3 * nc3 + tau(3, na) - (w_centers(3, iw2) + w_centers(3, iw)) / 2.d0
DO ipol = 1, 3
DO jpol = 1, 3
dist(i) = dist(i) + DBLE(ndiff(ipol)) * adot(ipol, jpol) * DBLE(ndiff(jpol))
ENDDO
DO na = 1, dims2
DO n1 = -2 * nc1, 2 * nc1
DO n2 = -2 * nc2, 2 * nc2
DO n3 = -2 * nc3, 2 * nc3
!
! Loop over the 5^3 = 125 points R. R=0 corresponds to i1=i2=i3=2, or icnt=63
i = 0
dist(:) = 0.d0
DO i1 = -2, 2
DO i2 = -2, 2
DO i3 = -2, 2
i = i + 1
!
! Calculate distance squared |r-R|^2
ndiff(1) = n1 - i1 * nc1 + tau(1, na) - w_centers(1, iw)
ndiff(2) = n2 - i2 * nc2 + tau(2, na) - w_centers(2, iw)
ndiff(3) = n3 - i3 * nc3 + tau(3, na) - w_centers(3, iw)
!ndiff(1) = n1 - i1 * nc1 - tau(1, na) - w_centers(1, iw)
!ndiff(2) = n2 - i2 * nc2 - tau(2, na) - w_centers(2, iw)
!ndiff(3) = n3 - i3 * nc3 - tau(3, na) - w_centers(3, iw)
DO ipol = 1, 3
DO jpol = 1, 3
dist(i) = dist(i) + DBLE(ndiff(ipol)) * adot(ipol, jpol) * DBLE(ndiff(jpol))
ENDDO
!
ENDDO
!
ENDDO
ENDDO
!
! Sort the 125 vectors R by increasing value of |r-R|^2
ind(1) = 0 ! required for hpsort_eps (see the subroutine)
CALL hpsort_eps_epw(125, dist, ind, eps6)
!
! Find all the vectors R with the (same) smallest |r-R|^2;
! if R=0 is one of them, then the current point r belongs to
! Wignez-Seitz cell => set found to true
!
found = .FALSE.
i = 1
mindist = dist(1)
DO WHILE (ABS(dist(i) - mindist) < eps6 .AND. i < 125)
IF (ind(i) == 63) found = .TRUE.
i = i + 1
ENDDO
!
IF (found) THEN
nrr_tmp(na, iw, iw2) = nrr_tmp(na, iw, iw2) + 1
ndegen_tmp(nrr_tmp(na, iw, iw2), na, iw, iw2) = i - 1
irvec_tmp (:, nrr_tmp(na, iw, iw2), na, iw, iw2) = (/n1, n2, n3/)
ENDIF
ENDDO ! n3
ENDDO ! n2
ENDDO ! n3
ENDDO ! na
ENDDO ! iw2
ENDDO
!
! Sort the 125 vectors R by increasing value of |r-R|^2
ind(1) = 0 ! required for hpsort_eps (see the subroutine)
CALL hpsort_eps_epw(125, dist, ind, eps6)
!
! Find all the vectors R with the (same) smallest |r-R|^2;
! if R=0 is one of them, then the current point r belongs to
! Wignez-Seitz cell => set found to true
found = .FALSE.
i = 1
mindist = dist(1)
DO WHILE (ABS(dist(i) - mindist) < eps6 .AND. i < 125)
IF (ind(i) == 63) found = .TRUE.
i = i + 1
ENDDO
!
IF (found) THEN
nrr_tmp(na, iw) = nrr_tmp(na, iw) + 1
ndegen_tmp(nrr_tmp(na, iw), na, iw) = i - 1
irvec_tmp(:, nrr_tmp(na, iw), na, iw) = (/n1, n2, n3/)
ENDIF
ENDDO ! n3
ENDDO ! n2
ENDDO ! n3
ENDDO ! na
ENDDO ! iw
!
! Now creates a global set of WS vectors from all the atoms pair.
! Also remove the duplicated ones.
nrr = nrr_tmp(1, 1, 1)
irvec(:, :) = irvec_tmp(:, :, 1, 1, 1)
nrr = nrr_tmp(1, 1)
irvec(:, :) = irvec_tmp(:, :, 1, 1)
DO iw = 1, dims
DO iw2 = 1, dims
DO na = 1, dims2
DO ir = 1, nrr_tmp(na, iw, iw2)
found = .FALSE.
DO irtot = 1, nrr
IF (ALL(irvec_tmp(:, ir, na, iw, iw2) == irvec(:, irtot))) THEN
found = .TRUE.
ENDIF
ENDDO !nrr
IF (.NOT. found) THEN
nrr = nrr + 1
irvec(:, nrr) = irvec_tmp(:, ir, na, iw, iw2)
DO na = 1, dims2
DO ir = 1, nrr_tmp(na, iw)
found = .FALSE.
DO irtot = 1, nrr
IF (ALL(irvec_tmp(:, ir, na, iw) == irvec(:, irtot))) THEN
found = .TRUE.
ENDIF
ENDDO ! ir
ENDDO ! na
ENDDO ! iw2
ENDDO !nrr
IF (.NOT. found) THEN
nrr = nrr + 1
irvec(:, nrr) = irvec_tmp(:, ir, na, iw)
ENDIF
ENDDO ! ir
ENDDO ! na
ENDDO ! iw
!
! Creates a pair of atoms-dependent degeneracy array but with a number of WS
! vectors per pair that is equal to the global set. Populate with zero weights
! the one that are not part of that pair set.
ndegen(:, :, :, :) = 0
ndegen(:, :, :) = 0
DO iw = 1, dims
DO iw2 = 1, dims
DO na = 1, dims2
DO ir = 1, nrr_tmp(na, iw, iw2)
DO irtot = 1, nrr
IF (ALL(irvec(:, irtot) == irvec_tmp(:, ir, na, iw, iw2))) THEN
ndegen(irtot, na, iw, iw2) = ndegen_tmp(ir, na, iw, iw2)
ENDIF
ENDDO
DO na = 1, dims2
DO ir = 1, nrr_tmp(na, iw)
DO irtot = 1, nrr
IF (ALL(irvec(:, irtot) == irvec_tmp(:, ir, na, iw))) THEN
ndegen(irtot, na, iw) = ndegen_tmp(ir, na, iw)
ENDIF
ENDDO
ENDDO
ENDDO
ENDDO
!
DO iw = 1, dims
DO iw2 = 1, dims
DO na = 1, dims2
tot = 0.d0
tot2 = 0.d0
DO i = 1, nrr
IF (ndegen(i, na, iw, iw2) > 0) THEN
tot2 = tot2 + 1.d0 / DBLE(ndegen(i, na, iw, iw2))
ENDIF
ENDDO
DO i = 1, nrr_tmp(na, iw, iw2)
tot = tot + 1.d0 / DBLE(ndegen_tmp(i, na, iw, iw2))
ENDDO
!
IF (ABS(tot - DBLE(nc1 * nc2 * nc3)) > eps6) CALL errore &
('wigner_seitzg', ' weights do not add up to nqc1*nqc2*nqc3', 1)
IF (ABS(tot - tot2) > eps6) CALL errore &
('wigner_seitzg', ' weigths of pair of atoms is not equal to global weights', 1)
DO na = 1, dims2
tot = 0.d0
tot2 = 0.d0
DO i = 1, nrr
IF (ndegen(i, na, iw) > 0) THEN
tot2 = tot2 + 1.d0 / DBLE(ndegen(i, na, iw))
ENDIF
ENDDO
DO i = 1, nrr_tmp(na, iw)
tot = tot + 1.d0 / DBLE(ndegen_tmp(i, na, iw))
ENDDO
!
IF (ABS(tot - DBLE(nc1 * nc2 * nc3)) > eps6) CALL errore &
('wigner_seitzg', ' weights do not add up to nqc1*nqc2*nqc3', 1)
IF (ABS(tot - tot2) > eps6) CALL errore &
('wigner_seitzg', ' weigths of pair of atoms is not equal to global weights', 1)
ENDDO
ENDDO
!

5203
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3657
pseudo/N-PBE.upf Normal file
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File diff suppressed because it is too large Load Diff

7
test-suite/Makefile
View File

@ -180,7 +180,7 @@ clean:
hp_*/*HubbardV* hp_*/*mix* hp_*/*parameters.out
# Cleaning EPW final files
@rm -rf epw_*/_ph0 epw_*/*.save epw_*/*.wfc* epw_*/*.dyn* \
epw_*/*.qdos_* epw_*/*.P epw_*/*.wout epw_*/*.fmt epw_*/*.pade* \
epw_*/*.qdos_* epw_*/*.P epw_*/*.wout epw_*/crystal.fmt epw_*/*.pade* \
epw_*/*.epmat_wanep epw_*/*.kgmap epw_*/*.nnkp epw_*/*.epmatwp* \
epw_*/*.acon_iso_* epw_*/*.a2f* epw_*/*.phdos* epw_*/*.lambda \
epw_*/*.kmap epw_*/*.lambda_k_pairs epw_*/*.ukk epw_*/*.imag_aniso* \
@ -195,7 +195,10 @@ clean:
epw_*/*.Fin_restart* epw_*/*.Fin_restartcb* epw_*/*.acon_iso_* \
epw_*/*.bvec epw_*/*.fc epw_*/*.xml epw_*/*.labelinfo.dat \
epw_*/Fepmatkq1 epw_*/Fepmatkqcb1 epw_*/Fsparse epw_*/Fsparsecb \
epw_*/inv_taucb_tmp epw_*/inv_tau_tmp epw_*/*.cube epw_*/EPW.bib
epw_*/inv_taucb_tmp epw_*/inv_tau_tmp epw_*/*.cube epw_*/EPW.bib \
epw_*/*_hr.dat epw_*/*_wsvec.dat epw_*/epwdata.fmt epw_*/IBTEvel_sup.fmt \
epw_*/inv_taucb.fmt epw_*/inv_tau.fmt epw_*/restart.fmt epw_*/vmedata.fmt \
epw_*/selecq.fmt
# Special cases for EPW
@rm -rf epw_base/save epw_super/save epw_pl/save/ epw_polar/save/ \

166
test-suite/epw_hall/LGXKG4.txt Normal file
View File

@ -0,0 +1,166 @@
165 crystal
0.5 0.0 0.0 0.00151975683891
0.488372093023 0.0 0.0 0.00151975683891
0.476744186047 0.0 0.0 0.00151975683891
0.46511627907 0.0 0.0 0.00151975683891
0.453488372093 0.0 0.0 0.00151975683891
0.441860465116 0.0 0.0 0.00151975683891
0.43023255814 0.0 0.0 0.00151975683891
0.418604651163 0.0 0.0 0.00151975683891
0.406976744186 0.0 0.0 0.00151975683891
0.395348837209 0.0 0.0 0.00151975683891
0.383720930233 0.0 0.0 0.00151975683891
0.372093023256 0.0 0.0 0.00151975683891
0.360465116279 0.0 0.0 0.00151975683891
0.348837209302 0.0 0.0 0.00151975683891
0.337209302326 0.0 0.0 0.00151975683891
0.325581395349 0.0 0.0 0.00151975683891
0.313953488372 0.0 0.0 0.00151975683891
0.302325581395 0.0 0.0 0.00151975683891
0.290697674419 0.0 0.0 0.00151975683891
0.279069767442 0.0 0.0 0.00151975683891
0.267441860465 0.0 0.0 0.00151975683891
0.255813953488 0.0 0.0 0.00151975683891
0.244186046512 0.0 0.0 0.00151975683891
0.232558139535 0.0 0.0 0.00151975683891
0.220930232558 0.0 0.0 0.00151975683891
0.209302325581 0.0 0.0 0.00151975683891
0.197674418605 0.0 0.0 0.00151975683891
0.186046511628 0.0 0.0 0.00151975683891
0.174418604651 0.0 0.0 0.00151975683891
0.162790697674 0.0 0.0 0.00151975683891
0.151162790698 0.0 0.0 0.00151975683891
0.139534883721 0.0 0.0 0.00151975683891
0.127906976744 0.0 0.0 0.00151975683891
0.116279069767 0.0 0.0 0.00151975683891
0.104651162791 0.0 0.0 0.00151975683891
0.093023255814 0.0 0.0 0.00151975683891
0.0813953488372 0.0 0.0 0.00151975683891
0.0697674418605 0.0 0.0 0.00151975683891
0.0581395348837 0.0 0.0 0.00151975683891
0.046511627907 0.0 0.0 0.00151975683891
0.0348837209302 0.0 0.0 0.00151975683891
0.0232558139535 0.0 0.0 0.00151975683891
0.0116279069767 0.0 0.0 0.00151975683891
0.0 0.0 0.0 0.00151975683891
0.01 0.01 0.0 0.00151975683891
0.02 0.02 0.0 0.00151975683891
0.03 0.03 0.0 0.00151975683891
0.04 0.04 0.0 0.00151975683891
0.05 0.05 0.0 0.00151975683891
0.06 0.06 0.0 0.00151975683891
0.07 0.07 0.0 0.00151975683891
0.08 0.08 0.0 0.00151975683891
0.09 0.09 0.0 0.00151975683891
0.1 0.1 0.0 0.00151975683891
0.11 0.11 0.0 0.00151975683891
0.12 0.12 0.0 0.00151975683891
0.13 0.13 0.0 0.00151975683891
0.14 0.14 0.0 0.00151975683891
0.15 0.15 0.0 0.00151975683891
0.16 0.16 0.0 0.00151975683891
0.17 0.17 0.0 0.00151975683891
0.18 0.18 0.0 0.00151975683891
0.19 0.19 0.0 0.00151975683891
0.2 0.2 0.0 0.00151975683891
0.21 0.21 0.0 0.00151975683891
0.22 0.22 0.0 0.00151975683891
0.23 0.23 0.0 0.00151975683891
0.24 0.24 0.0 0.00151975683891
0.25 0.25 0.0 0.00151975683891
0.26 0.26 0.0 0.00151975683891
0.27 0.27 0.0 0.00151975683891
0.28 0.28 0.0 0.00151975683891
0.29 0.29 0.0 0.00151975683891
0.3 0.3 0.0 0.00151975683891
0.31 0.31 0.0 0.00151975683891
0.32 0.32 0.0 0.00151975683891
0.33 0.33 0.0 0.00151975683891
0.34 0.34 0.0 0.00151975683891
0.35 0.35 0.0 0.00151975683891
0.36 0.36 0.0 0.00151975683891
0.37 0.37 0.0 0.00151975683891
0.38 0.38 0.0 0.00151975683891
0.39 0.39 0.0 0.00151975683891
0.4 0.4 0.0 0.00151975683891
0.41 0.41 0.0 0.00151975683891
0.42 0.42 0.0 0.00151975683891
0.43 0.43 0.0 0.00151975683891
0.44 0.44 0.0 0.00151975683891
0.45 0.45 0.0 0.00151975683891
0.46 0.46 0.0 0.00151975683891
0.47 0.47 0.0 0.00151975683891
0.48 0.48 0.0 0.00151975683891
0.49 0.49 0.0 0.00151975683891
0.5 0.5 0.0 0.00151975683891
0.506944444444 0.506944444444 0.0138888888889 0.00151975683891
0.513888888889 0.513888888889 0.0277777777778 0.00151975683891
0.520833333333 0.520833333333 0.0416666666667 0.00151975683891
0.527777777778 0.527777777778 0.0555555555556 0.00151975683891
0.534722222222 0.534722222222 0.0694444444444 0.00151975683891
0.541666666667 0.541666666667 0.0833333333333 0.00151975683891
0.548611111111 0.548611111111 0.0972222222222 0.00151975683891
0.555555555556 0.555555555556 0.111111111111 0.00151975683891
0.5625 0.5625 0.125 0.00151975683891
0.569444444444 0.569444444444 0.138888888889 0.00151975683891
0.576388888889 0.576388888889 0.152777777778 0.00151975683891
0.583333333333 0.583333333333 0.166666666667 0.00151975683891
0.590277777778 0.590277777778 0.180555555556 0.00151975683891
0.597222222222 0.597222222222 0.194444444444 0.00151975683891
0.604166666667 0.604166666667 0.208333333333 0.00151975683891
0.611111111111 0.611111111111 0.222222222222 0.00151975683891
0.618055555556 0.618055555556 0.236111111111 0.00151975683891
0.625 0.625 0.25 0.00151975683891
0.739386792453 0.369693396226 0.369693396226 0.00151975683891
0.725235849057 0.362617924528 0.362617924528 0.00151975683891
0.71108490566 0.35554245283 0.35554245283 0.00151975683891
0.696933962264 0.348466981132 0.348466981132 0.00151975683891
0.682783018868 0.341391509434 0.341391509434 0.00151975683891
0.668632075472 0.334316037736 0.334316037736 0.00151975683891
0.654481132075 0.327240566038 0.327240566038 0.00151975683891
0.640330188679 0.32016509434 0.32016509434 0.00151975683891
0.626179245283 0.313089622642 0.313089622642 0.00151975683891
0.612028301887 0.306014150943 0.306014150943 0.00151975683891
0.597877358491 0.298938679245 0.298938679245 0.00151975683891
0.583726415094 0.291863207547 0.291863207547 0.00151975683891
0.569575471698 0.284787735849 0.284787735849 0.00151975683891
0.555424528302 0.277712264151 0.277712264151 0.00151975683891
0.541273584906 0.270636792453 0.270636792453 0.00151975683891
0.527122641509 0.263561320755 0.263561320755 0.00151975683891
0.512971698113 0.256485849057 0.256485849057 0.00151975683891
0.498820754717 0.249410377358 0.249410377358 0.00151975683891
0.484669811321 0.24233490566 0.24233490566 0.00151975683891
0.470518867925 0.235259433962 0.235259433962 0.00151975683891
0.456367924528 0.228183962264 0.228183962264 0.00151975683891
0.442216981132 0.221108490566 0.221108490566 0.00151975683891
0.428066037736 0.214033018868 0.214033018868 0.00151975683891
0.41391509434 0.20695754717 0.20695754717 0.00151975683891
0.399764150943 0.199882075472 0.199882075472 0.00151975683891
0.385613207547 0.192806603774 0.192806603774 0.00151975683891
0.371462264151 0.185731132075 0.185731132075 0.00151975683891
0.357311320755 0.178655660377 0.178655660377 0.00151975683891
0.343160377358 0.171580188679 0.171580188679 0.00151975683891
0.329009433962 0.164504716981 0.164504716981 0.00151975683891
0.314858490566 0.157429245283 0.157429245283 0.00151975683891
0.30070754717 0.150353773585 0.150353773585 0.00151975683891
0.286556603774 0.143278301887 0.143278301887 0.00151975683891
0.272405660377 0.136202830189 0.136202830189 0.00151975683891
0.258254716981 0.129127358491 0.129127358491 0.00151975683891
0.244103773585 0.122051886792 0.122051886792 0.00151975683891
0.229952830189 0.114976415094 0.114976415094 0.00151975683891
0.215801886792 0.107900943396 0.107900943396 0.00151975683891
0.201650943396 0.100825471698 0.100825471698 0.00151975683891
0.1875 0.09375 0.09375 0.00151975683891
0.173349056604 0.0866745283019 0.0866745283019 0.00151975683891
0.159198113208 0.0795990566038 0.0795990566038 0.00151975683891
0.145047169811 0.0725235849057 0.0725235849057 0.00151975683891
0.130896226415 0.0654481132075 0.0654481132075 0.00151975683891
0.116745283019 0.0583726415094 0.0583726415094 0.00151975683891
0.102594339623 0.0512971698113 0.0512971698113 0.00151975683891
0.0884433962264 0.0442216981132 0.0442216981132 0.00151975683891
0.0742924528302 0.0371462264151 0.0371462264151 0.00151975683891
0.060141509434 0.030070754717 0.030070754717 0.00151975683891
0.0459905660377 0.0229952830189 0.0229952830189 0.00151975683891
0.0318396226415 0.0159198113208 0.0159198113208 0.00151975683891
0.0176886792453 0.00884433962264 0.00884433962264 0.00151975683891
0.00353773584906 0.00176886792453 0.00176886792453 0.00151975683891

10634
test-suite/epw_hall/benchmark.out.git.inp=epw1.in.args=3 Normal file
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test-suite/epw_hall/benchmark.out.git.inp=epw2.in.args=3 Normal file
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@ -0,0 +1,574 @@
``: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.5.3.1 starts on 3May2021 at 11:49:15
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Reading input from epw2.in
WARNING: The specified dis_win_min is ignored.
You should instead use bands_skipped = 'exclude_bands = ...'
to control the lower bound of band manifold.
Reading supplied temperature list.
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
Restart is done without reading PWSCF save file.
Be aware that some consistency checks are therefore not done.
------------------------------------------------------------------------
--
bravais-lattice index = 0
lattice parameter (a_0) = 0.0000 a.u.
unit-cell volume = 0.0000 (a.u.)^3
number of atoms/cell = 0
number of atomic types = 0
kinetic-energy cut-off = 0.0000 Ry
charge density cut-off = 0.0000 Ry
Exchange-correlation= not set
( -1 -1 -1 -1 -1 -1 -1)
celldm(1)= 0.00000 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 0.0000 0.0000 0.0000 )
a(2) = ( 0.0000 0.0000 0.0000 )
a(3) = ( 0.0000 0.0000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 0.0000 0.0000 0.0000 )
b(2) = ( 0.0000 0.0000 0.0000 )
b(3) = ( 0.0000 0.0000 0.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (a_0 units)
No symmetry!
G cutoff = 0.0000 ( 0 G-vectors) FFT grid: ( 0, 0, 0)
number of k points= 0
cart. coord. in units 2pi/a_0
EPW : 0.00s CPU 0.00s WALL
EPW : 0.00s CPU 0.00s WALL
-------------------------------------------------------------------
Using bn.ukk from disk
-------------------------------------------------------------------
------------------------------------
Quadrupole tensor is correctly read:
------------------------------------
atom dir Qxx Qyy Qzz Qyz Qxz Qxy
1 x 0.00000 0.00000 0.00000 3.17968 0.00000 0.00000
1 y 0.00000 0.00000 0.00000 0.00000 3.17968 0.00000
1 z 0.00000 0.00000 0.00000 0.00000 0.00000 3.17968
2 x 0.00000 0.00000 0.00000 -0.57889 0.00000 0.00000
2 y 0.00000 0.00000 0.00000 0.00000 -0.57889 0.00000
2 z 0.00000 0.00000 0.00000 0.00000 0.00000 -0.57889
Symmetries of Bravais lattice: 48
Symmetries of crystal: 24
Do not need to read .epb files; read .fmt files
Computes the analytic long-range interaction for polar materials [lpolar]
Use zone-centred Wigner-Seitz cells
Number of WS vectors for electrons 19
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
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 13Mb
VmPeak = 329Mb
===================================================================
Number of k-points inside fsthick * 1.2 in the full BZ: 712
Size of k point mesh for interpolation: 62
Max number of k points per pool: 62
Fermi energy coarse grid = 11.817696 eV
===================================================================
Fermi energy is read from the input file: Ef = 11.246840 eV
===================================================================
Skipping the first 1 bands:
The Fermi level will be determined with 6.00000 electrons
ibndmin = 1 ebndmin = 10.847 eV
ibndmax = 3 ebndmax = 11.624 eV
Number of ep-matrix elements per pool : 1674 ~= 13.08 Kb (@ 8 bytes/ DP)
A selecq.fmt file was found but re-created because selecqread == .FALSE.
Number selected, total 1000 2069
Number selected, total 2000 7884
We only need to compute 2102 q-points
Valence band maximum = 11.767174 eV
Temperature 300.000 K
Mobility VB Fermi level = 12.223613 eV
===================================================================
Scattering rate for IBTE
===================================================================
Restart and restart_step inputs deactivated (restart point at every q-points).
No intermediate mobility will be shown.
Fermi Surface thickness = 0.400000 eV
This is computed with respect to the fine Fermi level 11.246840 eV
Only states between 10.846840 eV and 11.646840 eV will be included
Save matrix elements larger than threshold: 0.173611111111E-24
Progression iq (fine) = 1000/ 2102
Adaptative smearing = Min: 37.131619 meV
Max: 202.335453 meV
Progression iq (fine) = 2000/ 2102
Adaptative smearing = Min: 1.414214 meV
Max: 385.317621 meV
300.000 12.2236 0.999995E+13
epmatkqread automatically changed to .TRUE. as all scattering have been computed.
===================================================================
Memory usage: VmHWM = 17Mb
VmPeak = 351Mb
===================================================================
Number of elements per core 16863
Symmetry mapping finished
=============================================================================================
BTE in the self-energy relaxation time approximation (SERTA)
=============================================================================================
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.28241E-26 0.190006E+03 0.142001E-21 -0.476477E-14
0.710006E-22 0.190006E+03 0.248502E-21
0.476477E-14 -0.355003E-22 0.190006E+03
=============================================================================================
Start solving iterative Boltzmann Transport Equation
=============================================================================================
Iteration number: 1
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.83935E-27 0.224743E+03 0.301753E-21 -0.887508E-23
-0.710006E-22 0.224743E+03 -0.142001E-21
-0.476477E-14 -0.142001E-21 0.224743E+03
0.224743E+03 Max error
Iteration number: 2
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.40311E-27 0.238057E+03 -0.142001E-21 0.476477E-14
-0.284002E-21 0.238057E+03 -0.213002E-21
0.476477E-14 -0.142001E-21 0.238057E+03
0.133140E+02 Max error
Iteration number: 3
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.40469E-27 0.241243E+03 0.710006E-22 -0.476466E-14
-0.284002E-21 0.241243E+03 0.426004E-21
-0.476477E-14 -0.142001E-21 0.241243E+03
0.318573E+01 Max error
Iteration number: 4
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.40390E-27 0.242328E+03 0.710006E-22 -0.729531E-19
-0.284002E-21 0.242328E+03 0.426004E-21
-0.723851E-19 -0.142001E-21 0.242328E+03
0.108553E+01 Max error
Iteration number: 5
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.00000E+00 0.242610E+03 0.710006E-22 -0.476477E-14
0.284002E-21 0.242610E+03 0.426004E-21
0.355003E-21 -0.142001E-21 0.242610E+03
0.281773E+00 Max error
Iteration number: 6
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.72512E-26 0.242700E+03 0.497004E-21 0.109696E-18
0.284002E-21 0.242700E+03 -0.426004E-21
0.733791E-19 -0.426004E-21 0.242700E+03
0.900611E-01 Max error
Iteration number: 7
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.40390E-27 0.242725E+03 0.000000E+00 0.476473E-14
0.426004E-21 0.242725E+03 -0.284002E-21
0.476484E-14 -0.568005E-21 0.242725E+03
0.245165E-01 Max error
Iteration number: 8
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.36288E-27 0.242732E+03 0.710006E-22 0.720301E-19
-0.426004E-21 0.242732E+03 0.142001E-21
0.719946E-19 -0.142001E-21 0.242732E+03
0.754890E-02 Max error
Iteration number: 9
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.42835E-27 0.242734E+03 0.710006E-22 -0.476466E-14
0.142001E-21 0.242734E+03 -0.142001E-21
-0.476477E-14 0.426004E-21 0.242734E+03
0.211380E-02 Max error
Iteration number: 10
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.89110E-26 0.242735E+03 0.142001E-21 -0.142001E-21
0.142001E-21 0.242735E+03 -0.142001E-21
-0.142001E-21 -0.426004E-21 0.242735E+03
0.636705E-03 Max error
Iteration number: 11
=============================================================================================
The iteration reached the maximum but did not converge.
=============================================================================================
=============================================================================================
BTE in the SERTA with B-field
=============================================================================================
Number of contributing elements for the master core 809424
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.21176E-21 0.190006E+03 -0.629483E-03 -0.506257E-14
0.629483E-03 0.190006E+03 0.476466E-14
-0.506257E-14 -0.476477E-14 0.190006E+03
0.527286E+02 Max error
=============================================================================================
Start solving iterative Boltzmann Transport Equation with B-field
=============================================================================================
Iteration number: 1
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.52940E-21 0.224743E+03 -0.723855E-03 0.476484E-14
0.723855E-03 0.224743E+03 0.238234E-14
0.714708E-14 0.238239E-14 0.224743E+03
0.347366E+02 Max error
Iteration number: 2
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.37060E-21 0.238057E+03 -0.993023E-03 0.416925E-14
0.993023E-03 0.238057E+03 0.714716E-14
0.238253E-14 -0.238224E-14 0.238057E+03
0.133140E+02 Max error
Iteration number: 3
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.37058E-21 0.241243E+03 -0.105297E-02 0.714712E-14
0.105297E-02 0.241243E+03 0.119119E-13
0.190591E-13 -0.728466E-19 0.241243E+03
0.318573E+01 Max error
Iteration number: 4
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.10589E-21 0.242328E+03 -0.108626E-02 0.107208E-13
0.108626E-02 0.242328E+03 0.833837E-14
-0.119126E-14 0.238264E-14 0.242328E+03
0.108553E+01 Max error
Iteration number: 5
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.21176E-21 0.242610E+03 -0.109601E-02 0.214415E-13
0.109601E-02 0.242610E+03 -0.119113E-14
0.142942E-13 0.476477E-14 0.242610E+03
0.281773E+00 Max error
Iteration number: 6
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.42353E-21 0.242700E+03 -0.109975E-02 -0.595593E-14
0.109975E-02 0.242700E+03 -0.595607E-14
-0.238231E-14 0.238209E-14 0.242700E+03
0.900611E-01 Max error
Iteration number: 7
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.10588E-21 0.242725E+03 -0.110094E-02 -0.476477E-14
0.110094E-02 0.242725E+03 0.107207E-13
-0.595633E-14 -0.476477E-14 0.242725E+03
0.245165E-01 Max error
Iteration number: 8
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.68824E-21 0.242732E+03 -0.110134E-02 0.238242E-14
0.110134E-02 0.242732E+03 -0.595596E-14
0.107207E-13 0.756866E-19 0.242732E+03
0.754890E-02 Max error
Iteration number: 9
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.52938E-22 0.242734E+03 -0.110147E-02 -0.119120E-13
0.110147E-02 0.242734E+03 0.595596E-14
0.714716E-14 -0.714715E-14 0.242734E+03
0.211380E-02 Max error
Iteration number: 10
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.12176E-20 0.242735E+03 -0.110151E-02 -0.166766E-13
0.110151E-02 0.242735E+03 0.714719E-14
-0.119119E-13 0.119117E-13 0.242735E+03
0.636705E-03 Max error
Iteration number: 11
=============================================================================================
The iteration reached the maximum but did not converge.
=============================================================================================
=============================================================================================
Summary and Hall factor
=============================================================================================
=============================================================================================
BTE in the self-energy relaxation time approximation (SERTA)
=============================================================================================
Temperature: 300.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens/m]
0.30442E-01 0.11375E-25 0.76340E-18 | 0.30442E-01 0.10085E-06 -0.81111E-18
0.22751E-25 0.30442E-01 -0.56877E-26 | -0.10085E-06 0.30442E-01 -0.76340E-18
-0.76340E-18 0.39814E-25 0.30442E-01 | -0.81111E-18 0.76338E-18 0.30442E-01
Mobility tensor without magnetic field | with magnetic field [cm^2/Vs]
0.19001E+03 0.71001E-22 0.47648E-14 | 0.19001E+03 0.62948E-03 -0.50626E-14
0.14200E-21 0.19001E+03 -0.35500E-22 | -0.62948E-03 0.19001E+03 -0.47648E-14
-0.47648E-14 0.24850E-21 0.19001E+03 | -0.50626E-14 0.47647E-14 0.19001E+03
Hall factor
0.139752E+06 0.462992E+00 -0.107327E-10
-0.462992E+00 0.139752E+06 -0.350454E-11
0.328551E-11 0.350448E-11 0.139752E+06
=============================================================================================
BTE
=============================================================================================
Temperature: 300.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens/m]
0.38890E-01 0.22751E-25 -0.22751E-25 | 0.38890E-01 0.17648E-06 -0.19085E-17
0.22751E-25 0.38890E-01 -0.68253E-25 | -0.17648E-06 0.38890E-01 0.19085E-17
-0.22751E-25 -0.22751E-25 0.38890E-01 | -0.26719E-17 0.11451E-17 0.38890E-01
Mobility tensor without magnetic field | with magnetic field [cm^2/Vs]
0.24274E+03 0.14200E-21 -0.14200E-21 | 0.24274E+03 0.11015E-02 -0.11912E-13
0.14200E-21 0.24274E+03 -0.42600E-21 | -0.11015E-02 0.24274E+03 0.11912E-13
-0.14200E-21 -0.14200E-21 0.24274E+03 | -0.16677E-13 0.71472E-14 0.24274E+03
Hall factor
0.109394E+06 0.496422E+00 -0.536838E-11
-0.496422E+00 0.109394E+06 0.536828E-11
-0.751570E-11 0.322104E-11 0.109394E+06
Unfolding on the coarse grid
elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
INITIALIZATION:
Electron-Phonon interpolation
ephwann : 3.13s CPU 3.46s WALL ( 1 calls)
ep-interp : 2.42s CPU 2.74s WALL ( 2102 calls)
DynW2B : 0.31s CPU 0.35s WALL ( 2102 calls)
HamW2B : 0.43s CPU 0.49s WALL ( 138448 calls)
ephW2Bp : 0.35s CPU 0.40s WALL ( 2102 calls)
ephW2B : 0.05s CPU 0.05s WALL ( 15768 calls)
print_ibte : 0.21s CPU 0.24s WALL ( 2102 calls)
vmewan2bloch : 0.25s CPU 0.28s WALL ( 33638 calls)
vmewan2bloch : 0.25s CPU 0.28s WALL ( 33638 calls)
Total program execution
EPW : 3.13s CPU 3.47s WALL
===============================================================================
The functionality-dependent EPW.bib file was created with suggested citations.
Please consider citing the papers listed in EPW.bib.
===============================================================================

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Program PWSCF v.6.7GPU starts on 29Apr2021 at 9: 3:31
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), 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:
./bn.save/
Atomic positions from file used, from input discarded
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 253 253 85 2733 2733 531
Using Slab Decomposition
bravais-lattice index = 2
lattice parameter (alat) = 6.8327 a.u.
unit-cell volume = 79.7469 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 6.832682 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 B read from file:
../../pp/B-PBE.upf
MD5 check sum: 8d3529416d991d290d09c9d3752026a1
Pseudo is Norm-conserving + core correction, Zval = 3.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1534 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
PseudoPot. # 2 for N read from file:
../../pp/N-PBE.upf
MD5 check sum: ff7f9f91e4136e6855b4906c31c1cc72
Pseudo is Norm-conserving + core correction, Zval = 5.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1058 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
atomic species valence mass pseudopotential
B 3.00 10.81100 B ( 1.00)
N 5.00 14.00670 N ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 B tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 N tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 8
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.2500000
k( 3) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
k( 4) = ( 0.0000000 1.0000000 0.0000000), wk = 0.2500000
k( 5) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.2500000
k( 6) = ( -1.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 7) = ( 0.0000000 0.0000000 1.0000000), wk = 0.2500000
k( 8) = ( -0.5000000 0.5000000 0.5000000), wk = 0.2500000
Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 1.98 MB
Check: negative core charge= -0.000052
The potential is recalculated from file :
./bn.save/charge-density
Starting wfcs are 8 randomized atomic wfcs + 12 random wfcs
Band Structure Calculation
CG style diagonalization
ethr = 1.00E-13, avg # of iterations = 39.4
total cpu time spent up to now is 0.8 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev):
-8.7727 11.8177 11.8177 11.8177 20.3061 20.3061 20.3061 21.9449
36.0075 39.3689 39.3689 39.7853 39.7853 39.7853 47.0068 59.2398
59.2398 59.2398 80.1252 80.1252
k =-0.5000 0.5000-0.5000 ( 344 PWs) bands (ev):
-4.4798 0.7493 9.7532 9.7532 21.6351 22.2587 22.2587 27.0486
35.0206 38.3130 38.5789 38.5789 46.7004 46.7004 57.7021 64.2025
64.2025 68.9250 69.5817 69.5817
k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev):
-4.4798 0.7493 9.7532 9.7532 21.6351 22.2587 22.2587 27.0486
35.0206 38.3130 38.5789 38.5789 46.7004 46.7004 57.7021 64.2025
64.2025 68.9250 69.5817 69.5817
k = 0.0000 1.0000 0.0000 ( 342 PWs) bands (ev):
-3.0785 2.5509 6.6853 6.6853 15.8936 20.6374 29.8835 29.8835
32.7562 38.7469 45.2560 45.2560 50.4836 51.0584 58.8338 60.8001
60.8001 61.3776 61.9120 61.9120
k =-0.5000-0.5000 0.5000 ( 344 PWs) bands (ev):
-4.4798 0.7493 9.7532 9.7532 21.6351 22.2587 22.2587 27.0486
35.0206 38.3130 38.5789 38.5789 46.7004 46.7004 57.7021 64.2025
64.2025 68.9250 69.5817 69.5817
k =-1.0000 0.0000 0.0000 ( 342 PWs) bands (ev):
-3.0785 2.5509 6.6853 6.6853 15.8936 20.6374 29.8835 29.8835
32.7562 38.7469 45.2560 45.2560 50.4836 51.0584 58.8338 60.8001
60.8001 61.3776 61.9120 61.9120
k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev):
-3.0785 2.5509 6.6853 6.6853 15.8936 20.6374 29.8835 29.8835
32.7562 38.7469 45.2560 45.2560 50.4836 51.0584 58.8338 60.8001
60.8001 61.3776 61.9120 61.9120
k =-0.5000 0.5000 0.5000 ( 344 PWs) bands (ev):
-4.4798 0.7493 9.7532 9.7532 21.6351 22.2587 22.2587 27.0486
35.0206 38.3130 38.5789 38.5789 46.7004 46.7004 57.7021 64.2025
64.2025 68.9250 69.5817 69.5817
highest occupied, lowest unoccupied level (ev): 11.8177 15.8936
Writing output data file ./bn.save/
init_run : 0.07s CPU 0.08s WALL ( 1 calls)
electrons : 0.60s CPU 0.66s 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 : 0.07s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 0.60s CPU 0.66s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 8 calls)
ccgdiagg : 0.55s CPU 0.60s WALL ( 29 calls)
wfcrot : 0.05s CPU 0.06s WALL ( 29 calls)
Called by *cgdiagg:
h_psi : 0.39s CPU 0.43s WALL ( 5752 calls)
Called by h_psi:
h_psi:calbec : 0.05s CPU 0.06s WALL ( 5752 calls)
vloc_psi : 0.28s CPU 0.31s WALL ( 5752 calls)
add_vuspsi : 0.04s CPU 0.05s WALL ( 5752 calls)
hs_1psi : 0.38s CPU 0.42s WALL ( 5723 calls)
s_1psi : 0.05s CPU 0.06s WALL ( 5723 calls)
General routines
calbec : 0.08s CPU 0.09s WALL ( 11475 calls)
fft : 0.00s CPU 0.00s WALL ( 11 calls)
fftw : 0.21s CPU 0.24s WALL ( 12606 calls)
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
Parallel routines
PWSCF : 0.76s CPU 0.84s WALL
This run was terminated on: 9: 3:32 29Apr2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

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Program PWSCF v.6.7GPU starts on 29Apr2021 at 9: 2:42
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), 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 253 253 85 2733 2733 531
Using Slab Decomposition
bravais-lattice index = 2
lattice parameter (alat) = 6.8327 a.u.
unit-cell volume = 79.7469 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
scf convergence threshold = 1.0E-13
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 6.832682 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 B read from file:
../../pseudo/B-PBE.upf
MD5 check sum: 8d3529416d991d290d09c9d3752026a1
Pseudo is Norm-conserving + core correction, Zval = 3.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1534 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
PseudoPot. # 2 for N read from file:
../../pseudo/N-PBE.upf
MD5 check sum: ff7f9f91e4136e6855b4906c31c1cc72
Pseudo is Norm-conserving + core correction, Zval = 5.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1058 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
atomic species valence mass pseudopotential
B 3.00 10.81100 B ( 1.00)
N 5.00 14.00670 N ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 B tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 N tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 3
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 1.0000000
k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.7500000
Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 2.60 MB
Check: negative core charge= -0.000052
Initial potential from superposition of free atoms
starting charge 7.99974, renormalised to 8.00000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.2 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -26.45035741 Ry
estimated scf accuracy < 0.27022046 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.38E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -26.52107443 Ry
estimated scf accuracy < 0.04885587 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.11E-04, avg # of iterations = 1.7
total cpu time spent up to now is 0.2 secs
total energy = -26.52214326 Ry
estimated scf accuracy < 0.00487555 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.09E-05, avg # of iterations = 3.3
total cpu time spent up to now is 0.2 secs
total energy = -26.52573030 Ry
estimated scf accuracy < 0.00667314 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.09E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -26.52429160 Ry
estimated scf accuracy < 0.00249804 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.12E-05, avg # of iterations = 2.7
total cpu time spent up to now is 0.2 secs
total energy = -26.52544035 Ry
estimated scf accuracy < 0.00068901 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.61E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -26.52524259 Ry
estimated scf accuracy < 0.00032180 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.02E-06, avg # of iterations = 2.3
total cpu time spent up to now is 0.2 secs
total energy = -26.52536489 Ry
estimated scf accuracy < 0.00006314 Ry
iteration # 9 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.89E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -26.52536752 Ry
estimated scf accuracy < 0.00001145 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.43E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -26.52536613 Ry
estimated scf accuracy < 0.00000632 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.90E-08, avg # of iterations = 2.7
total cpu time spent up to now is 0.2 secs
total energy = -26.52536753 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.88E-09, avg # of iterations = 5.3
total cpu time spent up to now is 0.2 secs
total energy = -26.52536810 Ry
estimated scf accuracy < 0.00000083 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.88E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -26.52536770 Ry
estimated scf accuracy < 0.00000104 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.88E-09, avg # of iterations = 3.0
total cpu time spent up to now is 0.3 secs
total energy = -26.52536775 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.88E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -26.52536774 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.23E-10, avg # of iterations = 1.7
total cpu time spent up to now is 0.3 secs
total energy = -26.52536775 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.36E-10, avg # of iterations = 1.3
total cpu time spent up to now is 0.3 secs
total energy = -26.52536775 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.33E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -26.52536773 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.33E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.3 secs
total energy = -26.52536775 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.33E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -26.52536779 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.06E-10, avg # of iterations = 3.3
total cpu time spent up to now is 0.3 secs
total energy = -26.52536772 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.06E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.3 secs
total energy = -26.52536775 Ry
estimated scf accuracy < 3.7E-09 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.68E-11, avg # of iterations = 1.7
total cpu time spent up to now is 0.3 secs
total energy = -26.52536774 Ry
estimated scf accuracy < 4.2E-09 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.68E-11, avg # of iterations = 3.0
total cpu time spent up to now is 0.3 secs
total energy = -26.52536774 Ry
estimated scf accuracy < 7.2E-11 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.97E-13, avg # of iterations = 3.7
total cpu time spent up to now is 0.3 secs
total energy = -26.52536775 Ry
estimated scf accuracy < 4.4E-10 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.97E-13, avg # of iterations = 9.7
total cpu time spent up to now is 0.4 secs
total energy = -26.52536773 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.97E-13, avg # of iterations = 9.0
total cpu time spent up to now is 0.4 secs
total energy = -26.52536774 Ry
estimated scf accuracy < 3.1E-10 Ry
iteration # 28 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.97E-13, avg # of iterations = 3.7
total cpu time spent up to now is 0.4 secs
total energy = -26.52536775 Ry
estimated scf accuracy < 1.2E-09 Ry
iteration # 29 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.97E-13, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -26.52536774 Ry
estimated scf accuracy < 1.1E-09 Ry
iteration # 30 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.97E-13, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -26.52536774 Ry
estimated scf accuracy < 5.4E-10 Ry
iteration # 31 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.97E-13, avg # of iterations = 3.3
total cpu time spent up to now is 0.4 secs
total energy = -26.52536774 Ry
estimated scf accuracy < 1.7E-11 Ry
iteration # 32 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.15E-13, avg # of iterations = 4.0
total cpu time spent up to now is 0.4 secs
total energy = -26.52536774 Ry
estimated scf accuracy < 4.2E-11 Ry
iteration # 33 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.15E-13, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -26.52536774 Ry
estimated scf accuracy < 1.6E-11 Ry
iteration # 34 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.98E-13, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -26.52536774 Ry
estimated scf accuracy < 1.0E-11 Ry
iteration # 35 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.26E-13, avg # of iterations = 2.7
total cpu time spent up to now is 0.4 secs
total energy = -26.52536774 Ry
estimated scf accuracy < 1.3E-12 Ry
iteration # 36 ecut= 40.00 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 = -26.52536774 Ry
estimated scf accuracy < 3.0E-13 Ry
iteration # 37 ecut= 40.00 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 = -26.52536774 Ry
estimated scf accuracy < 3.0E-12 Ry
iteration # 38 ecut= 40.00 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 = -26.52536774 Ry
estimated scf accuracy < 2.6E-12 Ry
iteration # 39 ecut= 40.00 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 0.5 secs
total energy = -26.52536774 Ry
estimated scf accuracy < 2.2E-12 Ry
iteration # 40 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.3
total cpu time spent up to now is 0.5 secs
total energy = -26.52536774 Ry
estimated scf accuracy < 1.4E-13 Ry
iteration # 41 ecut= 40.00 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 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev):
-8.7727 11.8177 11.8177 11.8177
k = 0.5000-0.5000 0.5000 ( 344 PWs) bands (ev):
-4.4798 0.7493 9.7532 9.7532
k = 0.0000-1.0000 0.0000 ( 342 PWs) bands (ev):
-3.0785 2.5509 6.6853 6.6853
highest occupied level (ev): 11.8177
! total energy = -26.52536774 Ry
estimated scf accuracy < 4.5E-14 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.84956004 Ry
hartree contribution = 3.75561433 Ry
xc contribution = -8.79485382 Ry
ewald contribution = -26.33568830 Ry
convergence has been achieved in 41 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000
atom 2 type 2 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= -361.84
-0.00245973 0.00000000 0.00000000 -361.84 0.00 0.00
0.00000000 -0.00245973 -0.00000000 0.00 -361.84 -0.00
0.00000000 -0.00000000 -0.00245973 0.00 -0.00 -361.84
Writing output data file ./bn.save/
init_run : 0.08s CPU 0.08s WALL ( 1 calls)
electrons : 0.30s CPU 0.31s WALL ( 1 calls)
forces : 0.01s CPU 0.01s WALL ( 1 calls)
stress : 0.02s CPU 0.02s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.07s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 0.14s CPU 0.15s WALL ( 41 calls)
sum_band : 0.03s CPU 0.03s WALL ( 41 calls)
v_of_rho : 0.12s CPU 0.13s WALL ( 42 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 41 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 255 calls)
cegterg : 0.12s CPU 0.13s WALL ( 123 calls)
Called by *egterg:
cdiaghg : 0.01s CPU 0.01s WALL ( 421 calls)
h_psi : 0.09s CPU 0.10s WALL ( 424 calls)
g_psi : 0.00s CPU 0.00s WALL ( 298 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.01s WALL ( 424 calls)
vloc_psi : 0.07s CPU 0.07s WALL ( 424 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 424 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 439 calls)
fft : 0.01s CPU 0.01s WALL ( 444 calls)
ffts : 0.00s CPU 0.00s WALL ( 41 calls)
fftw : 0.06s CPU 0.07s WALL ( 3570 calls)
Parallel routines
PWSCF : 0.47s CPU 0.50s WALL
This run was terminated on: 9: 2:43 29Apr2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

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test-suite/epw_hall/epw1.in Normal file
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--
&inputepw
prefix = 'bn'
amass(1)=10.811,
amass(2)=14.0067,
outdir = './'
elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
etf_mem = 1
lpolar = .true.
vme = .true.
use_ws = .false.
nbndsub = 3
bands_skipped = 'exclude_bands = 1, 5-20'
wannierize = .true.
num_iter = 50000
iprint = 2
dis_win_max = 12.0
dis_win_min = -1.0
proj(1) = 'N:p'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = ' G 0.000 0.000 0.000 X 0.500 0.000 0.500'
wdata(4) = ' X 0.500 0.000 0.500 U 0.625 0.250 0.625'
wdata(5) = ' K 0.375 0.375 0.750 G 0.000 0.000 0.000 '
wdata(6) = ' G 0.000 0.000 0.000 L 0.500 0.500 0.500 '
wdata(7) = ' L 0.500 0.500 0.500 W 0.500 0.250 0.750 '
wdata(8) = ' W 0.500 0.250 0.750 X 0.500 0.000 0.500 '
wdata(9) = 'end kpoint_path'
wdata(10) = 'bands_plot_format = gnuplot'
wdata(11) = 'guiding_centres = .true.'
wdata(12) = 'dis_num_iter = 5000'
wdata(13) = 'num_print_cycles = 10'
wdata(12) = 'dis_mix_ratio = 1.0'
wdata(13) = 'conv_tol = 1E-12'
wdata(14) = 'conv_window = 4'
wdata(15) = 'use_ws_distance = T'
elecselfen = .false.
phonselfen = .false.
a2f = .false.
fsthick = 100
nstemp = 1
temps = 1
degaussw = 0.001
dvscf_dir = './save'
prtgkk = .true.
filqf = './LGXKG4.txt'
nkf1 = 1
nkf2 = 1
nkf3 = 1
nk1 = 2
nk2 = 2
nk3 = 2
nq1 = 2
nq2 = 2
nq3 = 2
/

108
test-suite/epw_hall/epw2.in Normal file
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--
&inputepw
prefix = 'bn'
amass(1)=10.811,
amass(2)=14.0067,
outdir = './'
elph = .true.
kmaps = .true.
epbwrite = .false.
epbread = .false.
epwwrite = .false.
epwread = .true.
etf_mem = 3
lpolar = .true.
vme = .true.
mp_mesh_k = .true.
use_ws = .false.
lifc = .false.
asr_typ = 'simple'
lphase = .true.
nbndsub = 3
bands_skipped = 'exclude_bands = 1, 5-20'
scattering = .true.
scattering_serta = .true.
int_mob = .false.
carrier = .true.
ncarrier = -1E13
iterative_bte = .true.
epmatkqread = .false.
mob_maxiter = 10 ! Need to be increased for real calculations
broyden_beta= 1.0
bfieldx = 0.0d0
bfieldy = 0.0d0
bfieldz = 1.0d-10
nstemp = 1
temps = 300
restart = .true.
restart_step = 1000
selecqread = .false.
wannierize = .false.
num_iter = 50000
iprint = 2
dis_win_max = 12.0
dis_win_min = -1.0
proj(1) = 'N:p'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = ' G 0.000 0.000 0.000 X 0.500 0.000 0.500'
wdata(4) = ' X 0.500 0.000 0.500 U 0.625 0.250 0.625'
wdata(5) = ' K 0.375 0.375 0.750 G 0.000 0.000 0.000 '
wdata(6) = ' G 0.000 0.000 0.000 L 0.500 0.500 0.500 '
wdata(7) = ' L 0.500 0.500 0.500 W 0.500 0.250 0.750 '
wdata(8) = ' W 0.500 0.250 0.750 X 0.500 0.000 0.500 '
wdata(9) = 'end kpoint_path'
wdata(10) = 'bands_plot_format = gnuplot'
wdata(11) = 'guiding_centres = .true.'
wdata(12) = 'dis_num_iter = 5000'
wdata(13) = 'num_print_cycles = 10'
wdata(12) = 'dis_mix_ratio = 1.0'
wdata(13) = 'conv_tol = 1E-12'
wdata(14) = 'conv_window = 4'
wdata(15) = 'use_ws_distance = T'
elecselfen = .false.
phonselfen = .false.
a2f = .false.
fsthick = 0.4 ! 0.3 eV
degaussw = 0.0
efermi_read = .true
fermi_energy = 11.246840
dvscf_dir = './save'
nkf1 = 20
nkf2 = 20
nkf3 = 20
nqf1 = 20
nqf2 = 20
nqf3 = 20
nk1 = 2
nk2 = 2
nk3 = 2
nq1 = 2
nq2 = 2
nq3 = 2
! Note: for reference, if you use ecutwfc = 100, nk1=nk2=nk3 = 10, nq1=nq2=nq3 = 5
! and nkf1=nkf2=nkf3=nqf1=nqf2=nqf3 = 60 and mob_maxiter = 300, you should get:
! SERTA mobility = 0.26719E+03 and SERTA Hall factor = 0.486742
! BTE mobility = 0.33361E+03 and BTE Hall factor = 0.602855
! and with SOC and the same parameters, you should get:
! SERTA mobility = 0.25971E+03 and SERTA Hall factor = 0.414480
! BTE mobility = 0.32871E+03 and BTE Hall factor = 0.553747
/

39
test-suite/epw_hall/nscf.in Normal file
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@ -0,0 +1,39 @@
&control
calculation = 'nscf'
prefix = 'bn'
restart_mode = 'from_scratch'
wf_collect = .true.
pseudo_dir = '../../pseudo'
outdir = './'
tprnfor = .true.
tstress = .true.
/
&system
ibrav = 2
celldm(1) = 6.832682257 ! 3.6157 Ang exp
nat = 2
ntyp = 2
ecutwfc = 40
nbnd = 20
/
&electrons
diagonalization = 'cg'
mixing_beta = 0.7
conv_thr = 1.0d-12
/
ATOMIC_SPECIES
B 10.811 B-PBE.upf
N 14.0067 N-PBE.upf
ATOMIC_POSITIONS {crystal}
B 0.00 0.00 0.00
N -0.25 0.75 -0.25
K_POINTS crystal
8
0.00000000 0.00000000 0.00000000 1.250000e-01
0.00000000 0.00000000 0.50000000 1.250000e-01
0.00000000 0.50000000 0.00000000 1.250000e-01
0.00000000 0.50000000 0.50000000 1.250000e-01
0.50000000 0.00000000 0.00000000 1.250000e-01
0.50000000 0.00000000 0.50000000 1.250000e-01
0.50000000 0.50000000 0.00000000 1.250000e-01
0.50000000 0.50000000 0.50000000 1.250000e-01

14
test-suite/epw_hall/ph.in Normal file
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@ -0,0 +1,14 @@
---
&inputph
recover=.false.
tr2_ph=1.0d-17,
prefix='bn',
amass(1)=10.811,
amass(2)=14.0067,
outdir='./',
fildyn='bn.dyn.xml',
fildvscf='dvscf'
ldisp=.true.,
epsil=.true.,
nq1=2, nq2=2, nq3=2
/

1
test-suite/epw_hall/pp.in Normal file
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@ -0,0 +1 @@
bn

7
test-suite/epw_hall/quadrupole.fmt Normal file
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@ -0,0 +1,7 @@
atom dir Qxx Qyy Qzz Qyz Qxz Qxy
1 1 0.000000 0.000000 0.000000 3.179676 0.000000 0.000000
1 2 0.000000 0.000000 0.000000 0.000000 3.179676 0.000000
1 3 0.000000 0.000000 0.000000 0.000000 0.000000 3.179676
2 1 0.000000 0.000000 0.000000 -0.578887 0.000000 0.000000
2 2 0.000000 0.000000 0.000000 0.000000 -0.578887 0.000000
2 3 0.000000 0.000000 0.000000 0.000000 0.000000 -0.578887

30
test-suite/epw_hall/scf.in Normal file
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@ -0,0 +1,30 @@
&control
calculation = 'scf'
prefix = 'bn'
restart_mode = 'from_scratch'
wf_collect = .true.
pseudo_dir = '../../pseudo'
outdir = './'
tprnfor = .true.
tstress = .true.
/
&system
ibrav = 2
celldm(1) = 6.832682257
nat = 2
ntyp = 2
ecutwfc = 40
/
&electrons
diagonalization = 'david'
mixing_beta = 0.7
conv_thr = 1.0d-13
/
ATOMIC_SPECIES
B 10.811 B-PBE.upf
N 14.0067 N-PBE.upf
ATOMIC_POSITIONS {crystal}
B 0.00 0.00 0.00
N -0.25 0.75 -0.25
K_POINTS automatic
2 2 2 0 0 0

10
test-suite/jobconfig
View File

@ -29,10 +29,6 @@ inputs_args = ('metal.in' ,''), ('metal-2.in' ,''), ('metal-fermi_dirac.in' ,'')
program = PW
inputs_args = ('noncolin.in' ,''), ('noncolin-1.in' ,''), ('noncolin-2.in' ,''), ('noncolin-cg.in' ,''), ('noncolin-constrain_angle.in' ,''), ('noncolin-constrain_atomic.in' ,''), ('noncolin-constrain_total.in' ,''), ('noncolin-hyb.in' ,''), ('noncolin-pbe.in','')
[pw_electric/]
program = PW
inputs_args = ('electric.in' ,''), ('electric-1.in' ,''), ('electric-2.in' ,'')
[pw_pawatom/]
program = PW
inputs_args = ('paw-atom.in', ''), ('paw-atom_l=2.in', ''), ('paw-atom_lda.in',''), ('paw-atom_spin.in',''), ('paw-atom_spin_lda.in',''), ('paw-atom_tqr.in',''), ('paw-bfgs.in',''), ('paw-vcbfgs.in','')
@ -157,6 +153,10 @@ inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('q2r.in', '4'), ('scf.in', '1'),
program = EPW
inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf.in', '1'), ('nscf.in', '1'), ('epw1.in', '3'), ('epw2.in', '3'), ('epw3.in', '5')
[epw_hall/]
program = EPW
inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf.in', '1'), ('nscf.in', '1'), ('epw1.in', '3'), ('epw2.in', '3')
####[epw_scdm/]
####program = EPW
####inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf.in', '1'), ('nscf.in', '1'), ('epw1.in', '3'), ('epw2.in', '3')
@ -237,7 +237,7 @@ ph_all = ph_*??
pp_all = pp_*??
epw_all = epw_*??
hp_all = hp_*??
epw_partial = epw_base epw_trev epw_trev_uspp epw_metal epw_soc epw_super epw_polar epw_pl epw_mob
epw_partial = epw_base epw_trev epw_trev_uspp epw_metal epw_soc epw_super epw_polar epw_pl epw_mob epw_hall
zg_all = zg_*??
tddfpt_all = tddfpt_*??
_default_ = pw_*?? cp_*?? ph_*?? epw_*?? tddfpt_*?? hp_*??