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quantum-espresso/KCW/examples/example04/run_example

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#!/bin/sh
nk=2
# run from directory where this script is
cd `dirname $0`
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 merge_wann.x "
$ECHO "to merge separate wannierizations "
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x kcw.x wannier90.x pw2wannier90.x merge_wann.x"
PSEUDO_LIST="Ga.upf As.upf"
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
$ECHO
$ECHO " checking that needed directories and files exist...\c"
# check for directories
for DIR in "$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"
$ECHO "Aborting"
exit 1
fi
done
FILE="$BIN_DIR/../external/wannier90/utility/kmesh.pl"
if test ! -x $FILE ; then
$ECHO
$ECHO "ERROR: $FILE not existent or not executable"
$ECHO "Aborting"
exit 1
fi
$ECHO " done"
#Overwrite NETWORK_PSEUDO
NETWORK_PSEUDO="https://raw.githubusercontent.com/epfl-theos/koopmans/master/src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/lda"
# check for pseudopotentials
$ECHO " checking that pseudopotentials files exist ...\c"
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 $PARA_POSTFIX"
W90_COMMAND="$BIN_DIR/wannier90.x"
PW2W90_COMMAND="$PARA_PREFIX $BIN_DIR/pw2wannier90.x"
KCW_COMMAND_noPOSTFIX="$PARA_PREFIX $BIN_DIR/kcw.x"
KCW_COMMAND="$PARA_PREFIX $BIN_DIR/kcw.x $PARA_POSTFIX"
MERGE_WANN_COMMAND="$BIN_DIR/merge_wann.x"
KMESH_COMMAND="$BIN_DIR/../external/wannier90/utility/kmesh.pl"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO " running kcw.x as: $KCW_COMMAND"
$ECHO " running wannier90.x as: $W90_COMMAND"
$ECHO " running pw2wannier90.x as: $PW2W90_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
PREFIX='GaAs'
SEEDNAME='wann'
cat > $PREFIX.scf.in << EOF
&CONTROL
calculation = 'scf'
etot_conv_thr = 2.0000000000d-05
forc_conv_thr = 1.0000000000d-04
prefix='$PREFIX'
outdir='$TMP_DIR/'
pseudo_dir = '$PSEUDO_DIR/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
ecutwfc = 60
ibrav = 0
nat = 2
ntyp = 2
occupations = 'fixed'
nbnd = 16
/
&ELECTRONS
conv_thr = 4.0000000000d-10
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
ATOMIC_SPECIES
As 74.9216 As.upf
Ga 69.7230 Ga.upf
ATOMIC_POSITIONS angstrom
As 1.4130000000 4.2390000000 4.2390000000
Ga 0.0000000000 0.0000000000 0.0000000000
CELL_PARAMETERS angstrom
0.0000000000 2.8260000000 2.8260000000
2.8260000000 0.0000000000 2.8260000000
2.8260000000 2.8260000000 0.0000000000
K_POINTS automatic
4 4 4 0 0 0
EOF
$ECHO " Running the SCF calculation for $PREFIX...\c"
$PW_COMMAND < $PREFIX.scf.in > $PREFIX.scf.out
$ECHO " done"
$KMESH_COMMAND $nk $nk $nk > k_points.txt
cat > $PREFIX.nscf.in << EOF
&CONTROL
calculation = 'nscf'
etot_conv_thr = 2.0000000000d-05
forc_conv_thr = 1.0000000000d-04
prefix='$PREFIX'
outdir='$TMP_DIR/'
pseudo_dir = '$PSEUDO_DIR/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
ecutwfc = 6.0000000000d+01
ibrav = 0
nat = 2
ntyp = 2
occupations = 'fixed'
nbnd = 16
/
&ELECTRONS
conv_thr = 4.0000000000d-10
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
diago_full_acc = .true.
/
ATOMIC_SPECIES
As 74.9216 As.upf
Ga 69.7230 Ga.upf
ATOMIC_POSITIONS angstrom
As 1.4130000000 4.2390000000 4.2390000000
Ga 0.0000000000 0.0000000000 0.0000000000
CELL_PARAMETERS angstrom
0.0000000000 2.8260000000 2.8260000000
2.8260000000 0.0000000000 2.8260000000
2.8260000000 2.8260000000 0.0000000000
$(cat k_points.txt)
EOF
$ECHO " Running the NSCF calculation for $PREFIX...\c"
$PW_COMMAND < $PREFIX.nscf.in > $PREFIX.nscf.out
rm k_points.txt
$ECHO " done"
for ib in 1 2 3; do
if [ ! -d wann_block$ib ]; then mkdir wann_block$ib ; fi
cd wann_block$ib
$KMESH_COMMAND $nk $nk $nk wann > k_points.txt
if [ $ib = 1 ]; then
nw=5; eb="6-16"; proj="As : l=2"
elif [ $ib = 2 ]; then
nw=5; eb="1-5, 11-16"; proj="Ga : l=2"
elif [ $ib = 3 ]; then
nw=4; eb="1-10, 15-16"; proj="As : sp3"
fi
cat > $SEEDNAME.win << EOF
num_bands = $nw
num_wann = $nw
exclude_bands = $eb
wannier_plot = .false.
wannier_plot_list = 1
num_iter = 0
num_print_cycles = 10
conv_window = 5
conv_tol = 1e-10
write_u_matrices = .true.
write_xyz = .true.
Begin Atoms_Cart
ang
As 1.4130000000 4.2390000000 4.2390000000
Ga 0.0000000000 0.0000000000 0.0000000000
End Atoms_Cart
begin unit_cell_cart
ang
0.0000000000 2.8260000000 2.8260000000
2.8260000000 0.0000000000 2.8260000000
2.8260000000 2.8260000000 0.0000000000
end unit_cell_cart
Begin Projections
$proj
End Projections
bands_plot = .true.
begin kpoint_path
G 0.0000000000 0.0000000000 0.0000000000 X 0.5000000000 0.0000000000 0.5000000000
X 0.5000000000 0.0000000000 0.5000000000 U 0.6250000000 0.2500000000 0.6250000000
K 0.3750000000 0.3750000000 0.7500000000 G 0.0000000000 0.0000000000 0.0000000000
G 0.0000000000 0.0000000000 0.0000000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 X 0.5000000000 0.0000000000 0.5000000000
end kpoint_path
mp_grid = $nk $nk $nk
begin kpoints
$(cat k_points.txt)
end kpoints
EOF
cat > pw2wann.in <<EOF
&inputpp
prefix='$PREFIX'
outdir='$TMP_DIR/'
seedname = 'wann'
wan_mode = 'standalone'
write_unk = .false.
/
EOF
$ECHO " Running Wannierization block $ib for $PREFIX...\c"
$W90_COMMAND -pp $SEEDNAME.win
$PW2W90_COMMAND -in pw2wann.in > pw2wann.out
$W90_COMMAND $SEEDNAME.win
rm k_points.txt
$ECHO "DONE"
cd ../
done
$ECHO " Running merge_wann.x for $PREFIX...\c"
$MERGE_WANN_COMMAND U wann_block1/wann_u.mat wann_block2/wann_u.mat wann_block3/wann_u.mat > merge_U.out
$MERGE_WANN_COMMAND centres wann_block1/wann_centres.xyz wann_block2/wann_centres.xyz wann_block3/wann_centres.xyz > merge_centres.out
$ECHO "DONE"
cat > kc.w2ki << EOF
&CONTROL
prefix='$PREFIX'
outdir='$TMP_DIR/'
kcw_iverbosity = 1
kcw_at_ks = .false.
calculation = 'wann2kcw'
mp1 = $nk
mp2 = $nk
mp3 = $nk
read_unitary_matrix = .true.
l_vcut = .true.
kcw_iverbosity = 2
/
&WANNIER
seedname = 'wann'
check_ks = .true.
num_wann_occ = 14
num_wann_emp = 0
have_empty = .false.
has_disentangle = .false.
/
EOF
$ECHO " Running kcw.x interface for $PREFIX...\c"
$KCW_COMMAND -in kc.w2ki > kc.w2ko
$ECHO "DONE"
cat > kc.khi << EOF
&CONTROL
prefix = '$PREFIX'
outdir = '$TMP_DIR'
kcw_iverbosity = 1
kcw_at_ks = .false.
calculation = 'ham'
mp1 = $nk
mp2 = $nk
mp3 = $nk
read_unitary_matrix = .true.
l_vcut = .true.
kcw_iverbosity = 2
/
&WANNIER
seedname = 'wann'
check_ks = .true.
num_wann_occ = 14
num_wann_emp = 0
have_empty = .false.
has_disentangle = .false.
/
&HAM
do_bands = .true.
use_ws_distance = .true.
write_hr = .true.
on_site_only = .true.
l_alpha_corr = .false.
/
K_POINTS crystal_b
5
0.50000 0.50000 0.50000 15 ! L
0.00000 0.00000 0.00000 15 ! G
0.50000 0.00000 0.50000 15 ! X
0.37500 0.37500 0.75000 15 ! K
0.00000 0.00000 0.00000 1 !G
EOF
$ECHO " Running kcw.x ham for $PREFIX...\c"
$KCW_COMMAND_noPOSTFIX -in kc.khi > kc.kho
$ECHO "DONE"
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