mirror of https://gitlab.com/QEF/q-e.git
Merge branch 'requests' into 'develop'
Additional k-points for scf EXX bands calculation See merge request QEF/q-e!1114
This commit is contained in:
giannozz
commit
7eef73c92e
|
|
@ -1,4 +1,4 @@
|
|||
# Makefile for Modules
|
||||
#/a Makefile for Modules
|
||||
|
||||
include ../make.inc
|
||||
|
||||
|
|
@ -9,6 +9,7 @@ MODFLAGS=$(BASEMOD_FLAGS) \
|
|||
# list of modules
|
||||
|
||||
MODULES = \
|
||||
additional_kpoints.o \
|
||||
autopilot.o \
|
||||
basic_algebra_routines.o \
|
||||
becmod.o \
|
||||
|
|
|
|||
|
|
@ -0,0 +1,116 @@
|
|||
!
|
||||
! Copyright (C) 2020-2014 Quantum ESPRESSO group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
! Written by Lorenzo Paulatto <paulatz@gmail.com>, July 2020
|
||||
!
|
||||
MODULE additional_kpoints
|
||||
USE kinds, ONLY : DP
|
||||
USE parameters, ONLY : npk
|
||||
IMPLICIT NONE
|
||||
REAL(DP),ALLOCATABLE :: xk_add(:,:) !, wk_add(:)
|
||||
INTEGER :: nkstot_add=0
|
||||
|
||||
|
||||
CONTAINS
|
||||
!
|
||||
SUBROUTINE bcast_additional_kpoints
|
||||
USE mp, ONLY : mp_bcast
|
||||
USE io_global, ONLY : ionode_id
|
||||
USE mp_images, ONLY: intra_image_comm
|
||||
!
|
||||
IMPLICIT NONE
|
||||
CALL mp_bcast(nkstot_add, ionode_id, intra_image_comm)
|
||||
IF(nkstot_add==0) RETURN
|
||||
CALL mp_bcast(xk_add, ionode_id, intra_image_comm)
|
||||
|
||||
END SUBROUTINE
|
||||
!
|
||||
SUBROUTINE add_additional_kpoints(nkstot, xk, wk)
|
||||
USE input_parameters, ONLY : nqx1, nqx2, nqx3
|
||||
USE cell_base, ONLY : bg
|
||||
USE io_global, ONLY : stdout
|
||||
IMPLICIT NONE
|
||||
INTEGER,INTENT(inout) :: nkstot
|
||||
REAL(DP),INTENT(inout) :: xk(3,npk), wk(npk)
|
||||
!
|
||||
REAL(DP),ALLOCATABLE :: xk_old(:,:), wk_old(:)
|
||||
INTEGER :: nkstot_old
|
||||
INTEGER :: nk1_old, nk2_old, nk3_old
|
||||
INTEGER :: k1_old, k2_old, k3_old
|
||||
INTEGER :: nqtot, i,j,k, iq, jq
|
||||
REAL(DP) :: xq(3), rq(3)
|
||||
!
|
||||
! IF(.not.allocated(xk) .or. .not.allocated(wk))&
|
||||
! CALL errore("add_kpoints", "K-points not ready yet",1)
|
||||
CALL bcast_additional_kpoints()
|
||||
IF(nkstot_add==0) RETURN
|
||||
|
||||
! Back-up existing points
|
||||
nkstot_old = nkstot
|
||||
ALLOCATE(xk_old(3,nkstot_old))
|
||||
ALLOCATE(wk_old(nkstot_old))
|
||||
xk_old = xk(1:3, 1:nkstot)
|
||||
wk_old = wk(1:nkstot)
|
||||
! DEALLOCATE(xk,wk)
|
||||
nkstot = 0
|
||||
!
|
||||
|
||||
! Simple case, EXX not used or used with self-exchange only:
|
||||
IF( nqx1<=1 .and. nqx2<=1 .and. nqx3<=1 ) THEN
|
||||
print*, "CASE ONE ============================================================", nkstot_old
|
||||
nkstot = nkstot_old + nkstot_add
|
||||
IF(nkstot>npk) CALL errore("add_kpoint", "Number of k-points exceeded: increase npk in pwcom", 1)
|
||||
! ALLOCATE(xk(3,nkstot))
|
||||
! ALLOCATE(wk(nkstot))
|
||||
xk(:,1:nkstot_old) = xk_old
|
||||
xk(:,nkstot_old+1:nkstot_old+nkstot_add) = xk_add
|
||||
wk(1:nkstot_old) = wk_old
|
||||
wk(nkstot_old+1:nkstot_old+nkstot_add) = 0._dp
|
||||
nqtot=1
|
||||
ELSE
|
||||
print*, "CASE TWO ============================================================"
|
||||
! Complex case, EXX with a finite grid of q-points. Ideally, we would want to use
|
||||
! The grid from module EXX, but it may not have been computed at this points.
|
||||
! Furthermore, the q-point grid is obtained by opening the k-points one, so this would
|
||||
! be a dog wagging its own tails
|
||||
nqtot = nqx1*nqx2*nqx3
|
||||
nkstot = nkstot_old + nkstot_add*nqtot
|
||||
IF(nkstot>npk) CALL errore("add_kpoint", "Number of k-points exceeded: increase npk in pwcom", 1)
|
||||
! ALLOCATE(xk(3,nkstot))
|
||||
! ALLOCATE(wk(nkstot))
|
||||
xk(:,1:nkstot_old) = xk_old
|
||||
wk(1:nkstot_old) = wk_old
|
||||
|
||||
rq = (/nqx1,nqx2,nqx3/)
|
||||
rq = 1._dp / rq
|
||||
iq = nqtot
|
||||
! We do these loops backward, in this way the path is found in the last k-points
|
||||
DO i = 0,nqx1-1
|
||||
DO j = 0,nqx2-1
|
||||
DO k = 0,nqx3-1
|
||||
xq = rq*(/i,j,k/)
|
||||
CALL cryst_to_cart(1,xq,bg,+1)
|
||||
DO jq = 1, nkstot_add
|
||||
iq = iq + 1
|
||||
xk(:,iq) = xk_add(:,jq) + xq
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDIF
|
||||
|
||||
|
||||
WRITE(stdout,"(5x,a)") " --- Additional k-points: --- "
|
||||
WRITE(stdout,"(5x,a,i6,a)") "A request of ",nkstot_add," k-points with zero weight added to list"
|
||||
IF(nqtot>1) WRITE(stdout,"(5x,a,i6,a)") "Furthermore, ",nkstot_add*nqtot, " k-points where added to perform EXX calculation"
|
||||
! WRITE(stdout,"(5x,a)") "They can be extracted with bands.x using:"
|
||||
WRITE(stdout,"(5x,a,i6,a,i6)") "first=",nkstot_old+1,", last=",nkstot_old+nkstot_add
|
||||
WRITE(stdout,*)
|
||||
|
||||
END SUBROUTINE
|
||||
!
|
||||
END MODULE
|
||||
|
|
@ -1,3 +1,10 @@
|
|||
additional_kpoints.o : ../UtilXlib/mp.o
|
||||
additional_kpoints.o : cell_base.o
|
||||
additional_kpoints.o : input_parameters.o
|
||||
additional_kpoints.o : io_global.o
|
||||
additional_kpoints.o : kind.o
|
||||
additional_kpoints.o : mp_images.o
|
||||
additional_kpoints.o : parameters.o
|
||||
atom_weight.o : kind.o
|
||||
autopilot.o : ../UtilXlib/mp.o
|
||||
autopilot.o : io_global.o
|
||||
|
|
@ -297,6 +304,7 @@ qmmm.o : mp_pools.o
|
|||
qmmm.o : mp_world.o
|
||||
radial_gradients.o : kind.o
|
||||
random_numbers.o : kind.o
|
||||
read_cards.o : additional_kpoints.o
|
||||
read_cards.o : autopilot.o
|
||||
read_cards.o : bz_form.o
|
||||
read_cards.o : cell_base.o
|
||||
|
|
|
|||
|
|
@ -178,6 +178,10 @@ CONTAINS
|
|||
CALL card_kpoints( input_line )
|
||||
ENDIF
|
||||
!
|
||||
ELSEIF ( trim(card) == 'ADDITIONAL_K_POINTS' ) THEN
|
||||
!
|
||||
CALL card_add_kpoints( input_line )
|
||||
|
||||
ELSEIF ( trim(card) == 'OCCUPATIONS' ) THEN
|
||||
!
|
||||
CALL card_occupations( input_line )
|
||||
|
|
@ -870,6 +874,68 @@ CONTAINS
|
|||
& // trim(k_points) // ' k points', 1)
|
||||
!
|
||||
END SUBROUTINE card_kpoints
|
||||
|
||||
SUBROUTINE card_add_kpoints( input_line )
|
||||
USE additional_kpoints, ONLY : nkstot_add, xk_add
|
||||
IMPLICIT NONE
|
||||
CHARACTER(len=*),INTENT(in) :: input_line
|
||||
CHARACTER(len=256) :: input_line_aux
|
||||
REAL(DP),ALLOCATABLE :: xk_old(:,:), wk_old(:)
|
||||
INTEGER :: nk1_old, nk2_old, nk3_old, nkstot_old
|
||||
INTEGER :: k1_old, k2_old, k3_old
|
||||
LOGICAL, EXTERNAL :: matches
|
||||
!
|
||||
IF(.not.allocated(xk) .or. .not.allocated(wk))&
|
||||
CALL errore("add_kpoints", "ADDITIONAL_K_POINTS must appear after K_POINTS",1)
|
||||
IF(.not.tkpoints) &
|
||||
CALL errore("add_kpoints", "ADDITIONAL_K_POINTS must appear after K_POINTS",2)
|
||||
IF(matches( "AUTOMATIC", input_line )) &
|
||||
CALL errore("add_kpoints", "ADDITIONAL_K_POINTS cannot be 'automatic'", 3)
|
||||
|
||||
! Back-up existing points
|
||||
nkstot_old = nkstot
|
||||
ALLOCATE(xk_old(3,nkstot_old))
|
||||
ALLOCATE(wk_old(nkstot_old))
|
||||
xk_old = xk
|
||||
wk_old = wk
|
||||
nk1_old = nk1
|
||||
nk2_old = nk2
|
||||
nk3_old = nk3
|
||||
k1_old = k1
|
||||
k2_old = k2
|
||||
k3_old = k3
|
||||
DEALLOCATE(xk,wk)
|
||||
|
||||
! Prepare to read k-points again
|
||||
nkstot = 0
|
||||
input_line_aux = TRIM(ADJUSTL(input_line))
|
||||
input_line_aux = input_line_aux(12:)
|
||||
tkpoints = .false.
|
||||
CALL card_kpoints(input_line_aux)
|
||||
!
|
||||
! Backup new points to module
|
||||
nkstot_add = nkstot
|
||||
IF(nkstot_add==0) CALL errore("add_kpoints", "No new k_points?",1)
|
||||
ALLOCATE(xk_add(3,nkstot_add))
|
||||
xk_add = xk
|
||||
|
||||
! Put back previous stuff
|
||||
DEALLOCATE(xk, wk)
|
||||
nkstot = nkstot_old
|
||||
ALLOCATE(xk(3,nkstot))
|
||||
ALLOCATE(wk(nkstot))
|
||||
xk = xk_old
|
||||
wk = wk_old
|
||||
nk1 = nk1_old
|
||||
nk2 = nk2_old
|
||||
nk3 = nk3_old
|
||||
k1 = k1_old
|
||||
k2 = k2_old
|
||||
k3 = k3_old
|
||||
DEALLOCATE(xk_old,wk_old)
|
||||
|
||||
RETURN
|
||||
END SUBROUTINE card_add_kpoints
|
||||
!
|
||||
!------------------------------------------------------------------------
|
||||
! BEGIN manual
|
||||
|
|
|
|||
|
|
@ -144,3 +144,14 @@ ACF_example:
|
|||
Y. Jiao, E. Schr\"oder, and P. Hyldgaard, Phys. Rev. B 97, 085115 (2018);
|
||||
Y. Jiao, E. Schr\"oder, P. Hyldgaard, J. Chem. Phys. 148, 194115 (2018).
|
||||
|
||||
W90_open_grid_example:
|
||||
This shows how to obtain Wannier functions without doing the intermediate
|
||||
non-self consistent calculation, which is replaced by the utility open_grid.x
|
||||
See also WAN90_example for the standard procedure.
|
||||
|
||||
exx_scf_bands_example:
|
||||
This example shows how to use pw.x to calculate the band structure of Silicon
|
||||
using hybrid HSE functional, inclufing zero-weight dummy k-points. in the scf
|
||||
calculation.
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -0,0 +1,10 @@
|
|||
|
||||
This example shows how to use pw.x to calculate the total energy
|
||||
and the band structure of Silicon using hybrid HSE functional.
|
||||
|
||||
Additional k-points along high-symmetry directions are included
|
||||
in the self-consistent calculation with zero weight, using the
|
||||
ADDITIONAL_K_POINTS card.
|
||||
|
||||
The path is extracted from the results of bands.x using plotbands.x
|
||||
|
||||
|
|
@ -0,0 +1,6 @@
|
|||
&bands
|
||||
prefix = 'silicon'
|
||||
outdir = '/home/paulatto/espresso/tempdir/'
|
||||
filband = 'sibands.dat'
|
||||
lsym=.false.,
|
||||
/
|
||||
|
|
@ -0,0 +1,92 @@
|
|||
|
||||
Program BANDS v.6.6 starts on 24Sep2020 at 12:53: 7
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 4 processors
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
R & G space division: proc/nbgrp/npool/nimage = 4
|
||||
|
||||
Reading xml data from directory:
|
||||
|
||||
/home/paulatto/espresso/tempdir/silicon.save/
|
||||
EXX fraction changed: 0.25
|
||||
EXX Screening parameter changed: 0.1060000
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation= HSE
|
||||
( 1 4 12 4 0 0 0)
|
||||
EXX-fraction = 0.25
|
||||
Any further DFT definition will be discarded
|
||||
Please, verify this is what you really want
|
||||
|
||||
|
||||
Parallelization info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Min 63 63 30 682 682 205
|
||||
Max 64 64 31 686 686 206
|
||||
Sum 253 253 121 2733 2733 821
|
||||
|
||||
Reading collected, re-writing distributed wavefunctions
|
||||
high-symmetry point: -0.2500 0.2500 0.2500 x coordinate 0.0000
|
||||
high-symmetry point: 0.2500-0.2500 0.7500 x coordinate 0.8660
|
||||
high-symmetry point: 0.0000 1.0000 1.0000 x coordinate 2.1651
|
||||
high-symmetry point: -0.5000 0.5000 0.5000 x coordinate 3.0311
|
||||
high-symmetry point: -0.5000 1.5000 0.5000 x coordinate 4.0311
|
||||
high-symmetry point: 0.5000 1.5000 0.5000 x coordinate 4.0311
|
||||
high-symmetry point: -0.5000 0.5000 0.5000 x coordinate 5.4453
|
||||
high-symmetry point: 0.5000 0.5000 1.5000 x coordinate 5.4453
|
||||
high-symmetry point: 0.0000 0.0000 1.0000 x coordinate 6.3113
|
||||
high-symmetry point: 0.0000 1.0000 1.0000 x coordinate 7.3113
|
||||
high-symmetry point: 1.0000 1.0000 1.0000 x coordinate 7.3113
|
||||
high-symmetry point: 0.0000 0.0000 1.0000 x coordinate 8.7255
|
||||
high-symmetry point: -0.5000 0.5000 0.5000 x coordinate 8.7255
|
||||
high-symmetry point: -1.0000 0.0000 0.0000 x coordinate 9.5916
|
||||
high-symmetry point: -1.0000 1.0000 0.0000 x coordinate 10.5916
|
||||
high-symmetry point: 0.0000 1.0000 0.0000 x coordinate 10.5916
|
||||
high-symmetry point: -1.0000 0.0000 0.0000 x coordinate 12.0058
|
||||
high-symmetry point: 0.0000 0.0000 1.0000 x coordinate 12.0058
|
||||
high-symmetry point: -0.5000-0.5000 0.5000 x coordinate 12.8718
|
||||
high-symmetry point: -0.5000 0.5000 0.5000 x coordinate 13.8718
|
||||
high-symmetry point: 0.5000 0.5000 0.5000 x coordinate 13.8718
|
||||
high-symmetry point: -0.5000-0.5000 0.5000 x coordinate 15.2860
|
||||
high-symmetry point: 0.5000 1.5000 0.5000 x coordinate 15.2860
|
||||
high-symmetry point: 0.0000 1.0000 0.0000 x coordinate 16.1520
|
||||
high-symmetry point: 0.0000 2.0000 0.0000 x coordinate 17.1520
|
||||
high-symmetry point: 1.0000 2.0000 0.0000 x coordinate 17.1520
|
||||
high-symmetry point: 0.0000 1.0000 0.0000 x coordinate 18.5663
|
||||
high-symmetry point: 1.0000 1.0000 1.0000 x coordinate 18.5663
|
||||
high-symmetry point: 0.5000 0.5000 0.5000 x coordinate 19.4323
|
||||
high-symmetry point: 0.5000 1.5000 0.5000 x coordinate 20.4323
|
||||
high-symmetry point: 1.5000 1.5000 0.5000 x coordinate 20.4323
|
||||
high-symmetry point: 0.5000 0.5000 0.5000 x coordinate 21.8465
|
||||
high-symmetry point: 0.0000 1.0000 0.0000 x coordinate 21.8465
|
||||
high-symmetry point: -0.5000 0.5000-0.5000 x coordinate 22.7125
|
||||
high-symmetry point: -0.5000 1.5000-0.5000 x coordinate 23.7125
|
||||
high-symmetry point: 0.5000 1.5000-0.5000 x coordinate 23.7125
|
||||
high-symmetry point: -0.5000 0.5000-0.5000 x coordinate 25.1267
|
||||
high-symmetry point: 0.5000 0.5000 0.5000 x coordinate 25.1267
|
||||
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 25.9928
|
||||
high-symmetry point: 0.0000 1.0000 0.0000 x coordinate 26.9928
|
||||
high-symmetry point: 1.0000 1.0000 0.0000 x coordinate 26.9928
|
||||
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 28.4070
|
||||
|
||||
Plottable bands (eV) written to file sibands.dat.gnu
|
||||
Bands written to file sibands.dat
|
||||
|
||||
BANDS : 0.52s CPU 0.55s WALL
|
||||
|
||||
|
||||
This run was terminated on: 12:53: 8 24Sep2020
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,5 @@
|
|||
sibands.dat
|
||||
-10 20 507 578
|
||||
sibands-p.dat
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,8 @@
|
|||
Input file > Reading 8 bands at 578 k-points
|
||||
Range: -4.9250 18.2900eV Emin, Emax, [firstk, lastk] > high-symmetry point: 0.5000 0.5000 0.5000 x coordinate 0.0000
|
||||
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.8660
|
||||
high-symmetry point: 0.0000 1.0000 0.0000 x coordinate 1.8660
|
||||
high-symmetry point: 1.0000 1.0000 0.0000 x coordinate 1.8660
|
||||
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 3.2802
|
||||
output file (gnuplot/xmgr) > bands in gnuplot/xmgr format written to file sibands-p.dat
|
||||
output file (ps) > stopping ...
|
||||
|
|
@ -0,0 +1,34 @@
|
|||
&control
|
||||
calculation = 'scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='silicon',
|
||||
pseudo_dir = '/home/paulatto/espresso/pseudo/',
|
||||
outdir='/home/paulatto/espresso/tempdir/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
|
||||
ecutwfc =18.0,
|
||||
input_dft='HSE'
|
||||
nqx1=2, nqx2=2, nqx3=2
|
||||
nbnd=8
|
||||
/
|
||||
&electrons
|
||||
mixing_mode = 'plain'
|
||||
mixing_beta = 0.7
|
||||
conv_thr = 1.0d-8
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS alat
|
||||
Si 0.00 0.00 0.00
|
||||
Si 0.25 0.25 0.25
|
||||
K_POINTS automatic
|
||||
2 2 2 1 1 1
|
||||
ADDITIONAL_K_POINTS tpiba_b
|
||||
5
|
||||
L 20
|
||||
gG 20
|
||||
X 0
|
||||
1.0 1.0 0.0 30
|
||||
gG 1
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,584 @@
|
|||
0.0000 -1.4630
|
||||
0.0433 -1.5030
|
||||
0.0866 -1.6140
|
||||
0.1299 -1.7770
|
||||
0.1732 -1.9640
|
||||
0.2165 -2.1660
|
||||
0.2598 -2.3680
|
||||
0.3031 -2.5670
|
||||
0.3464 -2.7570
|
||||
0.3897 -2.9370
|
||||
0.4330 -3.1040
|
||||
0.4763 -3.2570
|
||||
0.5196 -3.3960
|
||||
0.5629 -3.5200
|
||||
0.6062 -3.6280
|
||||
0.6495 -3.7200
|
||||
0.6928 -3.7960
|
||||
0.7361 -3.8550
|
||||
0.7794 -3.8960
|
||||
0.8227 -3.9210
|
||||
0.8660 -3.9290
|
||||
0.9160 -3.9180
|
||||
0.9660 -3.8850
|
||||
1.0160 -3.8290
|
||||
1.0660 -3.7500
|
||||
1.1160 -3.6490
|
||||
1.1660 -3.5270
|
||||
1.2160 -3.3810
|
||||
1.2660 -3.2150
|
||||
1.3160 -3.0250
|
||||
1.3660 -2.8150
|
||||
1.4160 -2.5840
|
||||
1.4660 -2.3310
|
||||
1.5160 -2.0590
|
||||
1.5660 -1.7650
|
||||
1.6160 -1.4550
|
||||
1.6660 -1.1270
|
||||
1.7160 -0.7810
|
||||
1.7660 -0.4170
|
||||
1.8160 -0.0380
|
||||
1.8660 0.3550
|
||||
1.8660 0.3550
|
||||
1.9131 0.3530
|
||||
1.9603 0.3440
|
||||
2.0074 0.3250
|
||||
2.0546 0.2930
|
||||
2.1017 0.2410
|
||||
2.1488 0.1630
|
||||
2.1960 0.0470
|
||||
2.2431 -0.1050
|
||||
2.2903 -0.2930
|
||||
2.3374 -0.5120
|
||||
2.3845 -0.7550
|
||||
2.4317 -1.0120
|
||||
2.4788 -1.2760
|
||||
2.5260 -1.5440
|
||||
2.5731 -1.8050
|
||||
2.6202 -2.0590
|
||||
2.6674 -2.3030
|
||||
2.7145 -2.5330
|
||||
2.7617 -2.7490
|
||||
2.8088 -2.9490
|
||||
2.8560 -3.1310
|
||||
2.9031 -3.2970
|
||||
2.9502 -3.4440
|
||||
2.9974 -3.5720
|
||||
3.0445 -3.6800
|
||||
3.0917 -3.7700
|
||||
3.1388 -3.8400
|
||||
3.1859 -3.8900
|
||||
3.2331 -3.9190
|
||||
3.2802 -3.9290
|
||||
|
||||
0.0000 1.0070
|
||||
0.0433 1.0630
|
||||
0.0866 1.2220
|
||||
0.1299 1.4610
|
||||
0.1732 1.7600
|
||||
0.2165 2.1020
|
||||
0.2598 2.4780
|
||||
0.3031 2.8800
|
||||
0.3464 3.3050
|
||||
0.3897 3.7470
|
||||
0.4330 4.2070
|
||||
0.4763 4.6800
|
||||
0.5196 5.1610
|
||||
0.5629 5.6480
|
||||
0.6062 6.1380
|
||||
0.6495 6.6240
|
||||
0.6928 7.0970
|
||||
0.7361 7.5410
|
||||
0.7794 7.9280
|
||||
0.8227 8.2080
|
||||
0.8660 8.3150
|
||||
0.9160 8.2410
|
||||
0.9660 8.0350
|
||||
1.0160 7.7370
|
||||
1.0660 7.3800
|
||||
1.1160 6.9850
|
||||
1.1660 6.5660
|
||||
1.2160 6.1330
|
||||
1.2660 5.6860
|
||||
1.3160 5.2360
|
||||
1.3660 4.7820
|
||||
1.4160 4.3250
|
||||
1.4660 3.8660
|
||||
1.5160 3.4050
|
||||
1.5660 2.9510
|
||||
1.6160 2.5000
|
||||
1.6660 2.0540
|
||||
1.7160 1.6150
|
||||
1.7660 1.1820
|
||||
1.8160 0.7630
|
||||
1.8660 0.3550
|
||||
1.8660 0.3550
|
||||
1.9131 0.3660
|
||||
1.9603 0.3980
|
||||
2.0074 0.4510
|
||||
2.0546 0.5250
|
||||
2.1017 0.6180
|
||||
2.1488 0.7360
|
||||
2.1960 0.8740
|
||||
2.2431 1.0320
|
||||
2.2903 1.2110
|
||||
2.3374 1.4110
|
||||
2.3845 1.6310
|
||||
2.4317 1.8750
|
||||
2.4788 2.1360
|
||||
2.5260 2.4160
|
||||
2.5731 2.7170
|
||||
2.6202 3.0370
|
||||
2.6674 3.3760
|
||||
2.7145 3.7350
|
||||
2.7617 4.1100
|
||||
2.8088 4.5010
|
||||
2.8560 4.9110
|
||||
2.9031 5.3330
|
||||
2.9502 5.7700
|
||||
2.9974 6.2160
|
||||
3.0445 6.6650
|
||||
3.0917 7.1110
|
||||
3.1388 7.5380
|
||||
3.1859 7.9200
|
||||
3.2331 8.2060
|
||||
3.2802 8.3150
|
||||
|
||||
0.0000 7.0310
|
||||
0.0433 7.0350
|
||||
0.0866 7.0490
|
||||
0.1299 7.0710
|
||||
0.1732 7.1040
|
||||
0.2165 7.1450
|
||||
0.2598 7.1950
|
||||
0.3031 7.2550
|
||||
0.3464 7.3230
|
||||
0.3897 7.3990
|
||||
0.4330 7.4830
|
||||
0.4763 7.5750
|
||||
0.5196 7.6730
|
||||
0.5629 7.7760
|
||||
0.6062 7.8820
|
||||
0.6495 7.9870
|
||||
0.6928 8.0870
|
||||
0.7361 8.1770
|
||||
0.7794 8.2510
|
||||
0.8227 8.2980
|
||||
0.8660 8.3150
|
||||
0.9160 8.2590
|
||||
0.9660 8.1070
|
||||
1.0160 7.8960
|
||||
1.0660 7.6560
|
||||
1.1160 7.4040
|
||||
1.1660 7.1530
|
||||
1.2160 6.9080
|
||||
1.2660 6.6730
|
||||
1.3160 6.4530
|
||||
1.3660 6.2490
|
||||
1.4160 6.0610
|
||||
1.4660 5.8920
|
||||
1.5160 5.7410
|
||||
1.5660 5.6090
|
||||
1.6160 5.4980
|
||||
1.6660 5.4060
|
||||
1.7160 5.3340
|
||||
1.7660 5.2820
|
||||
1.8160 5.2510
|
||||
1.8660 5.2400
|
||||
1.8660 5.2400
|
||||
1.9131 5.1620
|
||||
1.9603 4.9540
|
||||
2.0074 4.6770
|
||||
2.0546 4.3790
|
||||
2.1017 4.0970
|
||||
2.1488 3.8530
|
||||
2.1960 3.6630
|
||||
2.2431 3.5360
|
||||
2.2903 3.4760
|
||||
2.3374 3.4790
|
||||
2.3845 3.5380
|
||||
2.4317 3.6480
|
||||
2.4788 3.8000
|
||||
2.5260 3.9880
|
||||
2.5731 4.2060
|
||||
2.6202 4.4520
|
||||
2.6674 4.7210
|
||||
2.7145 5.0110
|
||||
2.7617 5.3170
|
||||
2.8088 5.6390
|
||||
2.8560 5.9730
|
||||
2.9031 6.3130
|
||||
2.9502 6.6550
|
||||
2.9974 6.9940
|
||||
3.0445 7.3220
|
||||
3.0917 7.6290
|
||||
3.1388 7.9010
|
||||
3.1859 8.1190
|
||||
3.2331 8.2640
|
||||
3.2802 8.3150
|
||||
|
||||
0.0000 7.0310
|
||||
0.0433 7.0350
|
||||
0.0866 7.0490
|
||||
0.1299 7.0710
|
||||
0.1732 7.1040
|
||||
0.2165 7.1450
|
||||
0.2598 7.1950
|
||||
0.3031 7.2550
|
||||
0.3464 7.3230
|
||||
0.3897 7.3990
|
||||
0.4330 7.4830
|
||||
0.4763 7.5750
|
||||
0.5196 7.6730
|
||||
0.5629 7.7760
|
||||
0.6062 7.8820
|
||||
0.6495 7.9870
|
||||
0.6928 8.0870
|
||||
0.7361 8.1770
|
||||
0.7794 8.2510
|
||||
0.8227 8.2980
|
||||
0.8660 8.3150
|
||||
0.9160 8.2590
|
||||
0.9660 8.1070
|
||||
1.0160 7.8960
|
||||
1.0660 7.6560
|
||||
1.1160 7.4040
|
||||
1.1660 7.1530
|
||||
1.2160 6.9080
|
||||
1.2660 6.6730
|
||||
1.3160 6.4530
|
||||
1.3660 6.2490
|
||||
1.4160 6.0610
|
||||
1.4660 5.8920
|
||||
1.5160 5.7410
|
||||
1.5660 5.6090
|
||||
1.6160 5.4980
|
||||
1.6660 5.4060
|
||||
1.7160 5.3340
|
||||
1.7660 5.2820
|
||||
1.8160 5.2510
|
||||
1.8660 5.2400
|
||||
1.8660 5.2400
|
||||
1.9131 5.2490
|
||||
1.9603 5.2740
|
||||
2.0074 5.3150
|
||||
2.0546 5.3720
|
||||
2.1017 5.4450
|
||||
2.1488 5.5340
|
||||
2.1960 5.6370
|
||||
2.2431 5.7550
|
||||
2.2903 5.8860
|
||||
2.3374 6.0300
|
||||
2.3845 6.1840
|
||||
2.4317 6.3480
|
||||
2.4788 6.5200
|
||||
2.5260 6.6970
|
||||
2.5731 6.8770
|
||||
2.6202 7.0570
|
||||
2.6674 7.2340
|
||||
2.7145 7.4050
|
||||
2.7617 7.5620
|
||||
2.8088 7.7100
|
||||
2.8560 7.8430
|
||||
2.9031 7.9570
|
||||
2.9502 8.0530
|
||||
2.9974 8.1310
|
||||
3.0445 8.1930
|
||||
3.0917 8.2410
|
||||
3.1388 8.2750
|
||||
3.1859 8.2980
|
||||
3.2331 8.3110
|
||||
3.2802 8.3150
|
||||
|
||||
0.0000 9.6420
|
||||
0.0433 9.6470
|
||||
0.0866 9.6690
|
||||
0.1299 9.6930
|
||||
0.1732 9.7270
|
||||
0.2165 9.7710
|
||||
0.2598 9.8280
|
||||
0.3031 9.8910
|
||||
0.3464 9.9630
|
||||
0.3897 10.0430
|
||||
0.4330 10.1290
|
||||
0.4763 10.2270
|
||||
0.5196 10.3270
|
||||
0.5629 10.4220
|
||||
0.6062 10.5150
|
||||
0.6495 10.6000
|
||||
0.6928 10.6670
|
||||
0.7361 10.7010
|
||||
0.7794 10.6890
|
||||
0.8227 10.6310
|
||||
0.8660 10.6080
|
||||
0.9160 10.5760
|
||||
0.9660 10.4850
|
||||
1.0160 10.3470
|
||||
1.0660 10.1750
|
||||
1.1160 9.9820
|
||||
1.1660 9.7770
|
||||
1.2160 9.5740
|
||||
1.2660 9.3760
|
||||
1.3160 9.1900
|
||||
1.3660 9.0170
|
||||
1.4160 8.8620
|
||||
1.4660 8.7260
|
||||
1.5160 8.6120
|
||||
1.5660 8.5210
|
||||
1.6160 8.4550
|
||||
1.6660 8.4080
|
||||
1.7160 8.3920
|
||||
1.7660 8.4000
|
||||
1.8160 8.4390
|
||||
1.8660 8.5080
|
||||
1.8660 8.5080
|
||||
1.9131 8.5180
|
||||
1.9603 8.5460
|
||||
2.0074 8.5930
|
||||
2.0546 8.6590
|
||||
2.1017 8.7420
|
||||
2.1488 8.8470
|
||||
2.1960 8.9660
|
||||
2.2431 9.1030
|
||||
2.2903 9.2550
|
||||
2.3374 9.4240
|
||||
2.3845 9.6040
|
||||
2.4317 9.7960
|
||||
2.4788 9.9960
|
||||
2.5260 10.2010
|
||||
2.5731 10.4060
|
||||
2.6202 10.6030
|
||||
2.6674 10.7860
|
||||
2.7145 10.9440
|
||||
2.7617 11.0660
|
||||
2.8088 11.1470
|
||||
2.8560 11.1880
|
||||
2.9031 11.1910
|
||||
2.9502 11.1070
|
||||
2.9974 10.9750
|
||||
3.0445 10.8630
|
||||
3.0917 10.7710
|
||||
3.1388 10.6990
|
||||
3.1859 10.6480
|
||||
3.2331 10.6180
|
||||
3.2802 10.6080
|
||||
|
||||
0.0000 11.3170
|
||||
0.0433 11.3230
|
||||
0.0866 11.3420
|
||||
0.1299 11.3710
|
||||
0.1732 11.4120
|
||||
0.2165 11.4560
|
||||
0.2598 11.5020
|
||||
0.3031 11.5450
|
||||
0.3464 11.5770
|
||||
0.3897 11.5900
|
||||
0.4330 11.5750
|
||||
0.4763 11.5310
|
||||
0.5196 11.4520
|
||||
0.5629 11.3430
|
||||
0.6062 11.2120
|
||||
0.6495 11.0700
|
||||
0.6928 10.9290
|
||||
0.7361 10.8010
|
||||
0.7794 10.6980
|
||||
0.8227 10.6310
|
||||
0.8660 10.6080
|
||||
0.9160 10.6770
|
||||
0.9660 10.8690
|
||||
1.0160 11.1470
|
||||
1.0660 11.4810
|
||||
1.1160 11.8520
|
||||
1.1660 12.2490
|
||||
1.2160 12.2180
|
||||
1.2660 11.8200
|
||||
1.3160 11.4010
|
||||
1.3660 10.9870
|
||||
1.4160 10.5930
|
||||
1.4660 10.2280
|
||||
1.5160 9.8940
|
||||
1.5660 9.5960
|
||||
1.6160 9.3310
|
||||
1.6660 9.0990
|
||||
1.7160 8.9020
|
||||
1.7660 8.7390
|
||||
1.8160 8.6080
|
||||
1.8660 8.5080
|
||||
1.8660 8.5080
|
||||
1.9131 8.6190
|
||||
1.9603 8.9210
|
||||
2.0074 9.3590
|
||||
2.0546 9.8870
|
||||
2.1017 10.4760
|
||||
2.1488 11.1130
|
||||
2.1960 11.7780
|
||||
2.2431 12.4650
|
||||
2.2903 13.1570
|
||||
2.3374 13.8220
|
||||
2.3845 14.2150
|
||||
2.4317 13.8540
|
||||
2.4788 13.5110
|
||||
2.5260 13.1830
|
||||
2.5731 12.8750
|
||||
2.6202 12.5860
|
||||
2.6674 12.3150
|
||||
2.7145 12.0660
|
||||
2.7617 11.8320
|
||||
2.8088 11.6200
|
||||
2.8560 11.4320
|
||||
2.9031 11.2590
|
||||
2.9502 11.1680
|
||||
2.9974 11.1230
|
||||
3.0445 11.0620
|
||||
3.0917 10.9230
|
||||
3.1388 10.8000
|
||||
3.1859 10.7000
|
||||
3.2331 10.6320
|
||||
3.2802 10.6080
|
||||
|
||||
0.0000 11.3170
|
||||
0.0433 11.3230
|
||||
0.0866 11.3420
|
||||
0.1299 11.3710
|
||||
0.1732 11.4120
|
||||
0.2165 11.4560
|
||||
0.2598 11.5020
|
||||
0.3031 11.5450
|
||||
0.3464 11.5770
|
||||
0.3897 11.5900
|
||||
0.4330 11.5750
|
||||
0.4763 11.5310
|
||||
0.5196 11.4520
|
||||
0.5629 11.3430
|
||||
0.6062 11.2120
|
||||
0.6495 11.0700
|
||||
0.6928 10.9290
|
||||
0.7361 10.8010
|
||||
0.7794 10.6980
|
||||
0.8227 10.6380
|
||||
0.8660 10.6080
|
||||
0.9160 10.6770
|
||||
0.9660 10.8690
|
||||
1.0160 11.1470
|
||||
1.0660 11.4810
|
||||
1.1160 11.8520
|
||||
1.1660 12.2490
|
||||
1.2160 12.6640
|
||||
1.2660 13.0850
|
||||
1.3160 13.5240
|
||||
1.3660 13.9680
|
||||
1.4160 14.4190
|
||||
1.4660 14.8750
|
||||
1.5160 15.3310
|
||||
1.5660 15.7980
|
||||
1.6160 16.2690
|
||||
1.6660 16.7380
|
||||
1.7160 17.2070
|
||||
1.7660 17.6630
|
||||
1.8160 18.0770
|
||||
1.8660 18.2900
|
||||
1.8660 18.2900
|
||||
1.9131 18.1810
|
||||
1.9603 17.9020
|
||||
2.0074 17.5260
|
||||
2.0546 17.1100
|
||||
2.1017 16.6780
|
||||
2.1488 16.2480
|
||||
2.1960 15.8140
|
||||
2.2431 15.3940
|
||||
2.2903 14.9850
|
||||
2.3374 14.5930
|
||||
2.3845 14.2550
|
||||
2.4317 14.1640
|
||||
2.4788 13.8770
|
||||
2.5260 13.5660
|
||||
2.5731 13.2620
|
||||
2.6202 12.9700
|
||||
2.6674 12.6950
|
||||
2.7145 12.4390
|
||||
2.7617 12.1940
|
||||
2.8088 11.9660
|
||||
2.8560 11.7570
|
||||
2.9031 11.5590
|
||||
2.9502 11.3790
|
||||
2.9974 11.2140
|
||||
3.0445 11.0660
|
||||
3.0917 10.9940
|
||||
3.1388 10.9030
|
||||
3.1859 10.7870
|
||||
3.2331 10.6650
|
||||
3.2802 10.6080
|
||||
|
||||
0.0000 15.2610
|
||||
0.0433 15.2700
|
||||
0.0866 15.2990
|
||||
0.1299 15.3440
|
||||
0.1732 15.4050
|
||||
0.2165 15.4760
|
||||
0.2598 15.5470
|
||||
0.3031 15.5890
|
||||
0.3464 15.5490
|
||||
0.3897 15.3640
|
||||
0.4330 15.0490
|
||||
0.4763 14.6700
|
||||
0.5196 14.2600
|
||||
0.5629 13.8360
|
||||
0.6062 13.4070
|
||||
0.6495 12.9810
|
||||
0.6928 12.5740
|
||||
0.7361 12.2070
|
||||
0.7794 11.9180
|
||||
0.8227 11.7420
|
||||
0.8660 11.6860
|
||||
0.9160 11.7580
|
||||
0.9660 11.9510
|
||||
1.0160 12.2140
|
||||
1.0660 12.4730
|
||||
1.1160 12.6120
|
||||
1.1660 12.5210
|
||||
1.2160 12.6640
|
||||
1.2660 13.0850
|
||||
1.3160 13.5240
|
||||
1.3660 13.9680
|
||||
1.4160 14.4190
|
||||
1.4660 14.8750
|
||||
1.5160 15.3310
|
||||
1.5660 15.7980
|
||||
1.6160 16.2690
|
||||
1.6660 16.7380
|
||||
1.7160 17.2070
|
||||
1.7660 17.6630
|
||||
1.8160 18.0770
|
||||
1.8660 18.2900
|
||||
1.8660 18.2900
|
||||
1.9131 18.2290
|
||||
1.9603 18.0610
|
||||
2.0074 17.8150
|
||||
2.0546 17.5200
|
||||
2.1017 17.1970
|
||||
2.1488 16.8650
|
||||
2.1960 16.4140
|
||||
2.2431 15.9850
|
||||
2.2903 15.5870
|
||||
2.3374 15.2600
|
||||
2.3845 15.1890
|
||||
2.4317 14.9270
|
||||
2.4788 14.6560
|
||||
2.5260 14.4070
|
||||
2.5731 14.1860
|
||||
2.6202 13.9980
|
||||
2.6674 13.8490
|
||||
2.7145 13.7450
|
||||
2.7617 13.6860
|
||||
2.8088 13.6730
|
||||
2.8560 13.6880
|
||||
2.9031 13.6880
|
||||
2.9502 13.6170
|
||||
2.9974 13.4130
|
||||
3.0445 13.0800
|
||||
3.0917 12.6780
|
||||
3.1388 12.2800
|
||||
3.1859 11.9550
|
||||
3.2331 11.7520
|
||||
3.2802 11.6860
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,152 @@
|
|||
#!/bin/sh
|
||||
|
||||
# run from directory where this script is
|
||||
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
|
||||
EXAMPLE_DIR=`pwd`
|
||||
|
||||
# check whether echo has the -e option
|
||||
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR : starting"
|
||||
$ECHO
|
||||
$ECHO "This example shows how to use pw.x to calculate the total energy and"
|
||||
$ECHO "the band structure of four simple systems: Si, Al, Cu, Ni."
|
||||
|
||||
# set the needed environment variables
|
||||
. ../../../environment_variables
|
||||
|
||||
# required executables and pseudopotentials
|
||||
BIN_LIST="pw.x bands.x"
|
||||
PSEUDO_LIST="Si.pz-vbc.UPF"
|
||||
|
||||
$ECHO
|
||||
$ECHO " executables directory: $BIN_DIR"
|
||||
$ECHO " pseudo directory: $PSEUDO_DIR"
|
||||
$ECHO " temporary directory: $TMP_DIR"
|
||||
$ECHO " checking that needed directories and files exist...\c"
|
||||
|
||||
# check for directories
|
||||
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
|
||||
if test ! -d $DIR ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $DIR not existent or not a directory"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
|
||||
if test ! -d $DIR ; then
|
||||
mkdir $DIR
|
||||
fi
|
||||
done
|
||||
cd $EXAMPLE_DIR/results
|
||||
|
||||
# check for executables
|
||||
for FILE in $BIN_LIST ; do
|
||||
if test ! -x $BIN_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
|
||||
# check for pseudopotentials
|
||||
for FILE in $PSEUDO_LIST ; do
|
||||
if test ! -r $PSEUDO_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
|
||||
$WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
|
||||
fi
|
||||
if test $? != 0; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
$ECHO " done"
|
||||
|
||||
# how to run executables
|
||||
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
|
||||
BANDS_COMMAND="$PARA_PREFIX $BIN_DIR/bands.x $PARA_POSTFIX"
|
||||
PLOTBAND_COMMAND="$BIN_DIR/plotband.x"
|
||||
$ECHO
|
||||
$ECHO " running pw.x as: $PW_COMMAND"
|
||||
$ECHO " running bands.x as: $BANDS_COMMAND"
|
||||
$ECHO " running plotband.x as: $PLOTBAND_COMMAND"
|
||||
$ECHO
|
||||
|
||||
# self-consistent calculation
|
||||
cat > si.scf.in << EOF
|
||||
&control
|
||||
calculation = 'scf'
|
||||
restart_mode='from_scratch',
|
||||
prefix='silicon',
|
||||
pseudo_dir = '$PSEUDO_DIR/',
|
||||
outdir='$TMP_DIR/'
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
|
||||
ecutwfc =18.0,
|
||||
input_dft='HSE'
|
||||
nqx1=2, nqx2=2, nqx3=2
|
||||
nbnd=8
|
||||
/
|
||||
&electrons
|
||||
mixing_mode = 'plain'
|
||||
mixing_beta = 0.7
|
||||
conv_thr = 1.0d-8
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS alat
|
||||
Si 0.00 0.00 0.00
|
||||
Si 0.25 0.25 0.25
|
||||
K_POINTS automatic
|
||||
2 2 2 1 1 1
|
||||
ADDITIONAL_K_POINTS tpiba_b
|
||||
5
|
||||
L 20
|
||||
gG 20
|
||||
X 0
|
||||
1.0 1.0 0.0 30
|
||||
gG 1
|
||||
EOF
|
||||
$ECHO " running the scf calculation for Si...\c"
|
||||
$PW_COMMAND < si.scf.in > si.scf.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# post-processing for band structure
|
||||
cat > si.bands.in << EOF
|
||||
&bands
|
||||
prefix = 'silicon'
|
||||
outdir = '$TMP_DIR/'
|
||||
filband = 'sibands.dat'
|
||||
lsym=.false.,
|
||||
/
|
||||
EOF
|
||||
$ECHO " running the post-processing for band structure...\c"
|
||||
$BANDS_COMMAND < si.bands.in > si.bands.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# plotband.x
|
||||
cat > si.plotband.in << EOF
|
||||
sibands.dat
|
||||
-10 20 507 578
|
||||
sibands-p.dat
|
||||
|
||||
|
||||
EOF
|
||||
$ECHO " running plotband.x to generate sibands.ps...\c"
|
||||
$PLOTBAND_COMMAND < si.plotband.in > si.plotband.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -25,6 +25,7 @@ PROGRAM do_bands
|
|||
USE io_global, ONLY : ionode, ionode_id, stdout
|
||||
USE mp, ONLY : mp_bcast
|
||||
USE mp_images, ONLY : intra_image_comm
|
||||
USE parameters,ONLY : npk
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
|
|
@ -58,7 +59,7 @@ PROGRAM do_bands
|
|||
lp=.false.
|
||||
filp='p_avg.dat'
|
||||
firstk=0
|
||||
lastk=10000000
|
||||
lastk=npk
|
||||
spin_component = 1
|
||||
!
|
||||
ios = 0
|
||||
|
|
|
|||
|
|
@ -30,7 +30,8 @@ PROGRAM plotband
|
|||
real, ALLOCATABLE :: e_rap(:,:), k_rap(:,:)
|
||||
INTEGER, ALLOCATABLE :: nbnd_rapk(:), rap(:,:)
|
||||
INTEGER, ALLOCATABLE :: npoints(:)
|
||||
INTEGER :: nks = 0, nbnd = 0, ios, nlines, n,i,j,ni,nf,nl
|
||||
CHARACTER(len=1024) aux
|
||||
INTEGER :: nks = 0, nbnd = 0, ios, nlines, n,i,j,ni,nf,nl, firstk, lastk
|
||||
INTEGER :: nks_rap = 0, nbnd_rap = 0
|
||||
LOGICAL, ALLOCATABLE :: high_symmetry(:), is_in_range(:), is_in_range_rap(:)
|
||||
CHARACTER(len=256) :: filename, filename1, filenamegnu
|
||||
|
|
@ -254,8 +255,15 @@ PROGRAM plotband
|
|||
emax = max(emax, e(i,n))
|
||||
ENDDO
|
||||
ENDDO
|
||||
WRITE(*,'("Range:",2f10.4,"eV Emin, Emax > ")', advance="NO") emin, emax
|
||||
READ(5,*) emin, emax
|
||||
WRITE(*,'("Range:",2f10.4,"eV Emin, Emax, [firstk, lastk] > ")', advance="NO") emin, emax
|
||||
READ(5,'(a1024)') aux
|
||||
READ(aux,*,iostat=ios) emin, emax,firstk,lastk
|
||||
IF(ios/=0) THEN
|
||||
READ(aux,*) emin, emax
|
||||
firstk=1
|
||||
lastk=nks
|
||||
ENDIF
|
||||
IF(firstk>1) kx = kx-kx(firstk)
|
||||
!
|
||||
! Since the minimum and miximum energies are given in input we can
|
||||
! sign the bands that are completely outside this range.
|
||||
|
|
@ -269,7 +277,7 @@ PROGRAM plotband
|
|||
! The first point of this path: point(iline)
|
||||
! How many points are in each path: npoints(iline)
|
||||
!
|
||||
DO n=1,nks
|
||||
DO n=firstk,lastk
|
||||
IF (high_symmetry(n)) THEN
|
||||
IF (n==1) THEN
|
||||
!
|
||||
|
|
@ -333,9 +341,9 @@ PROGRAM plotband
|
|||
DO i=1,nbnd
|
||||
IF (is_in_range(i)) THEN
|
||||
IF (exist_proj) THEN
|
||||
WRITE (2,'(3f10.4)') (kx(n), e(i,n), sumproj(i,n),n=1,nks)
|
||||
WRITE (2,'(3f10.4)') (kx(n), e(i,n), sumproj(i,n),n=firstk,lastk)
|
||||
ELSE
|
||||
WRITE (2,'(2f10.4)') (kx(n), e(i,n),n=1,nks)
|
||||
WRITE (2,'(2f10.4)') (kx(n), e(i,n),n=firstk,lastk)
|
||||
ENDIF
|
||||
WRITE (2,*)
|
||||
ENDIF
|
||||
|
|
|
|||
|
|
@ -83,6 +83,9 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
|
|||
label_1 Fx(1) Fy(1) Fz(1)
|
||||
.....
|
||||
label_n Fx(n) Fy(n) Fz(n) ]
|
||||
|
||||
[ @b ADDITIONAL_K_POINTS
|
||||
see: K_POINTS ]
|
||||
}
|
||||
|
||||
#
|
||||
|
|
@ -3056,6 +3059,17 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
|
|||
}
|
||||
}
|
||||
|
||||
#
|
||||
# card ADDITIONAL_K_POINTS
|
||||
#
|
||||
card ADDITIONAL_K_POINTS {
|
||||
label { Optional card. Adds a list of k-points with zero weight, after those used for the scf calculation.
|
||||
When doing an EXX calculation and nq1x, nq2x or nq3x are different from one, also include the
|
||||
required k+q points. The main use of this card is do band plots with EXX. }
|
||||
syntax { message { Same as K_POINTS, but does not accept 'automatic'. } }
|
||||
}
|
||||
|
||||
|
||||
#
|
||||
# CELL_PARAMETERS
|
||||
#
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
|
|
@ -88,6 +88,9 @@ if (tpipa_b or crystal_b in a 'bands' calculation) see Doc/brillouin_zones.pdf
|
|||
.....
|
||||
label_n Fx(n) Fy(n) Fz(n) ]
|
||||
|
||||
[ ADDITIONAL_K_POINTS
|
||||
see: K_POINTS ]
|
||||
|
||||
|
||||
|
||||
========================================================================
|
||||
|
|
@ -151,8 +154,8 @@ NAMELIST: &CONTROL
|
|||
perform a non-scf calculations. Works only if the calculation was
|
||||
cleanly stopped using variable "max_seconds", or by user request
|
||||
with an "exit file" (i.e.: create a file "prefix".EXIT, in directory
|
||||
"outdir"; see variables "prefix", "outdir"). Overrides "startingwfc"
|
||||
and "startingpot".
|
||||
"outdir"; see variables "prefix", "outdir"). The default for
|
||||
"startingwfc" and "startingpot" is set to 'file'.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
|
|
@ -165,7 +168,7 @@ NAMELIST: &CONTROL
|
|||
.TRUE. collect wavefunctions from all processors, store them
|
||||
into the output data directory "outdir"/"prefix".save
|
||||
The resulting format is portable to a different number
|
||||
of processor, or different kind of parallelization
|
||||
of processors, or different kind of parallelization
|
||||
|
||||
.FALSE. OBSOLETE - NO LONGER IMPLEMENTED
|
||||
do not collect wavefunctions, leave them in temporary
|
||||
|
|
@ -732,28 +735,29 @@ NAMELIST: &SYSTEM
|
|||
Variable: starting_magnetization(i), i=1,ntyp
|
||||
|
||||
Type: REAL
|
||||
Default: 0
|
||||
Description: Starting spin polarization on atomic type 'i' in a spin
|
||||
polarized calculation. Values range between -1 (all spins
|
||||
down for the valence electrons of atom type 'i') to 1
|
||||
(all spins up). Breaks the symmetry and provides a starting
|
||||
point for self-consistency. The default value is zero, BUT a
|
||||
value MUST be specified for AT LEAST one atomic type in spin
|
||||
polarized calculations, unless you constrain the magnetization
|
||||
(see "tot_magnetization" and "constrained_magnetization").
|
||||
Note that if you start from zero initial magnetization, you
|
||||
will invariably end up in a nonmagnetic (zero magnetization)
|
||||
state. If you want to start from an antiferromagnetic state,
|
||||
you may need to define two different atomic species
|
||||
corresponding to sublattices of the same atomic type.
|
||||
starting_magnetization is ignored if you are performing a
|
||||
non-scf calculation, if you are restarting from a previous
|
||||
run, or restarting from an interrupted run.
|
||||
If you fix the magnetization with "tot_magnetization",
|
||||
you should not specify starting_magnetization.
|
||||
In the spin-orbit case starting with zero
|
||||
polarized (LSDA or noncollinear/spin-orbit) calculation.
|
||||
Allowed values range between -1 (all spins down for the
|
||||
valence electrons of atom type 'i') to 1 (all spins up).
|
||||
If you expect a nonzero magnetization in your ground state,
|
||||
you MUST either specify a nonzero value for at least one
|
||||
atomic type, or constrain the magnetization using variable
|
||||
"tot_magnetization" for LSDA, "constrained_magnetization"
|
||||
for noncollinear/spin-orbit calculations. If you don't,
|
||||
you will get a nonmagnetic (zero magnetization) state.
|
||||
In order to perform LSDA calculations for an antiferromagnetic
|
||||
state, define two different atomic species corresponding to
|
||||
sublattices of the same atomic type.
|
||||
NOTE 1: starting_magnetization is ignored in most BUT NOT ALL
|
||||
cases in non-scf calculations: it is safe to keep the same
|
||||
values for the scf and subsequent non-scf calculation.
|
||||
NOTE 2: If you fix the magnetization with
|
||||
"tot_magnetization", do not specify starting_magnetization.
|
||||
NOTE 3: In the noncollinear/spin-orbit case, starting with zero
|
||||
starting_magnetization on all atoms imposes time reversal
|
||||
symmetry. The magnetization is never calculated and
|
||||
kept zero (the internal variable domag is .FALSE.).
|
||||
symmetry. The magnetization is never calculated and is
|
||||
set to zero (the internal variable domag is set to .FALSE.).
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
|
|
@ -1211,13 +1215,15 @@ NAMELIST: &SYSTEM
|
|||
a few selected elements. Modify Modules/set_hubbard_l.f90 and
|
||||
PW/src/tabd.f90 if you plan to use DFT+U with an element that
|
||||
is not configured there.
|
||||
Description: Specify "lda_plus_u" = .TRUE. to enable DFT+U calculations
|
||||
Description: Specify "lda_plus_u" = .TRUE. to enable DFT+U, DFT+U+V, or
|
||||
DFT+U+J calculations.
|
||||
See: Anisimov, Zaanen, and Andersen, PRB 44, 943 (1991);
|
||||
Anisimov et al., PRB 48, 16929 (1993);
|
||||
Liechtenstein, Anisimov, and Zaanen, PRB 52, R5467 (1994).
|
||||
You must specify, for each species with a U term, the value of
|
||||
U and (optionally) alpha, J of the Hubbard model (all in eV):
|
||||
see "lda_plus_u_kind", "Hubbard_U", "Hubbard_alpha", "Hubbard_J"
|
||||
You must specify, for each Hubbard atom, the value of
|
||||
U and (optionally) V, J, alpha of the Hubbard model (all in eV):
|
||||
see "lda_plus_u_kind", "Hubbard_U", "Hubbard_V",
|
||||
"Hubbard_J", "Hubbard_alpha"
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
|
|
@ -1284,9 +1290,13 @@ NAMELIST: &SYSTEM
|
|||
Type: REAL
|
||||
Default: 0.D0 for all species
|
||||
Description: Hubbard_alpha(i) is the perturbation (on atom i, in eV)
|
||||
used to compute U with the linear-response method of
|
||||
used to compute U (and V) with the linear-response method of
|
||||
Cococcioni and de Gironcoli, PRB 71, 035105 (2005)
|
||||
(only for "lda_plus_u_kind"=0)
|
||||
(only for "lda_plus_u_kind"=0 and 2).
|
||||
Note: Hubbard U and V can be computed using the HP code
|
||||
which is based on density-functional perturbation theory,
|
||||
and it gives exactly the same result as the method of
|
||||
Cococcioni and de Gironcoli.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
|
|
@ -1297,7 +1307,7 @@ NAMELIST: &SYSTEM
|
|||
Description: Hubbard_beta(i) is the perturbation (on atom i, in eV)
|
||||
used to compute J0 with the linear-response method of
|
||||
Cococcioni and de Gironcoli, PRB 71, 035105 (2005)
|
||||
(only for "lda_plus_u_kind"=0). See also
|
||||
(only for "lda_plus_u_kind"=0 and 2). See also
|
||||
PRB 84, 115108 (2011).
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
|
|
@ -1324,7 +1334,7 @@ NAMELIST: &SYSTEM
|
|||
Description: In the first iteration of an DFT+U run it overwrites
|
||||
the m-th eigenvalue of the ns occupation matrix for the
|
||||
ispin component of atomic species ityp.
|
||||
For the noncolin case the ispin index runs up to npol.
|
||||
For the noncollinear case, the ispin index runs up to npol=2
|
||||
The value lmax is given by the maximum angular momentum
|
||||
number to which the Hubbard U is applied.
|
||||
Leave unchanged eigenvalues that are not set.
|
||||
|
|
@ -1518,8 +1528,8 @@ NAMELIST: &SYSTEM
|
|||
where i runs over the cartesian components (or just z
|
||||
in the collinear case) and itype over the types (1-ntype).
|
||||
mcons(:,:) array is defined from starting_magnetization,
|
||||
(and angle1, angle2 in the non-collinear case). lambda is
|
||||
a real number
|
||||
(also from angle1, angle2 in the noncollinear case).
|
||||
lambda is a real number
|
||||
|
||||
'total direction' :
|
||||
the angle theta of the total magnetization
|
||||
|
|
@ -3218,6 +3228,26 @@ CARD: K_POINTS { tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpi
|
|||
===END OF CARD==========================================================
|
||||
|
||||
|
||||
========================================================================
|
||||
CARD: ADDITIONAL_K_POINTS
|
||||
|
||||
OPTIONAL CARD. ADDS A LIST OF K-POINTS WITH ZERO WEIGHT, AFTER THOSE USED FOR THE SCF CALCULATION.
|
||||
WHEN DOING AN EXX CALCULATION AND NQ1X, NQ2X OR NQ3X ARE DIFFERENT FROM ONE, ALSO INCLUDE THE
|
||||
REQUIRED K+Q POINTS. THE MAIN USE OF THIS CARD IS DO BAND PLOTS WITH EXX.
|
||||
|
||||
/////////////////////////////////////////
|
||||
// Syntax: //
|
||||
/////////////////////////////////////////
|
||||
|
||||
ADDITIONAL_K_POINTS
|
||||
Same as K_POINTS, but does not accept 'automatic'.
|
||||
|
||||
|
||||
/////////////////////////////////////////
|
||||
|
||||
===END OF CARD==========================================================
|
||||
|
||||
|
||||
========================================================================
|
||||
CARD: CELL_PARAMETERS { alat | bohr | angstrom }
|
||||
|
||||
|
|
@ -3506,4 +3536,4 @@ CARD: ATOMIC_FORCES
|
|||
===END OF CARD==========================================================
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Sun Jul 19 17:15:18 CEST 2020
|
||||
This file has been created by helpdoc utility on Tue Sep 29 12:44:54 CEST 2020
|
||||
|
|
|
|||
|
|
@ -255,14 +255,14 @@ SUBROUTINE electrons()
|
|||
ENDIF
|
||||
!
|
||||
IF ( dexx < 0.0_dp ) THEN
|
||||
IF( Doloc ) THEN
|
||||
!IF( Doloc ) THEN
|
||||
WRITE(stdout,'(5x,a,1e12.3)') "BEWARE: negative dexx:", dexx
|
||||
dexx = ABS ( dexx )
|
||||
ELSE
|
||||
CALL errore( 'electrons', 'dexx is negative! &
|
||||
& Check that exxdiv_treatment is appropriate for the system,&
|
||||
& or ecutfock may be too low', 1 )
|
||||
ENDIF
|
||||
!ELSE
|
||||
! CALL errore( 'electrons', 'dexx is negative! &
|
||||
! & Check that exxdiv_treatment is appropriate for the system,&
|
||||
! & or ecutfock may be too low', 1 )
|
||||
!ENDIF
|
||||
ENDIF
|
||||
!
|
||||
! remove the estimate exchange energy exxen used in the inner SCF
|
||||
|
|
|
|||
|
|
@ -1882,6 +1882,7 @@ setlocal.o : extfield.o
|
|||
setlocal.o : martyna_tuckerman.o
|
||||
setlocal.o : pwcom.o
|
||||
setlocal.o : scf_mod.o
|
||||
setup.o : ../../Modules/additional_kpoints.o
|
||||
setup.o : ../../Modules/cell_base.o
|
||||
setup.o : ../../Modules/constants.o
|
||||
setup.o : ../../Modules/control_flags.o
|
||||
|
|
|
|||
|
|
@ -93,6 +93,7 @@ SUBROUTINE setup()
|
|||
USE paw_variables, ONLY : okpaw
|
||||
USE fcp_variables, ONLY : lfcpopt, lfcpdyn
|
||||
USE extfield, ONLY : gate
|
||||
USE additional_kpoints, ONLY : add_additional_kpoints
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
|
|
@ -514,6 +515,8 @@ SUBROUTINE setup()
|
|||
END IF
|
||||
END IF
|
||||
!
|
||||
CALL add_additional_kpoints(nkstot, xk, wk)
|
||||
!
|
||||
IF ( nat==0 ) THEN
|
||||
!
|
||||
nsym=nrot
|
||||
|
|
|
|||
Loading…
Reference in New Issue