quantum-espresso/KCW/examples/example06/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 pw.x, kcw.x"
$ECHO "to calculate the KI electronic structure of Bulk Ferromagnetic CrI3 "
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x pw2wannier90.x wannier90.x kcw.x"
PSEUDO_LIST="Cr.upf I.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
$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 wannier90.x as: $W90_COMMAND"
$ECHO " running pw2wannier90.x as: $PW2W90_COMMAND"
$ECHO " running kcw.x(screen) as: $KCW_COMMAND"
$ECHO " running kcw.x(ham) as: $KCW_COMMAND_noPOSTFIX"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
PREFIX='cri3'
SEEDNAME='wann'
$KMESH_COMMAND $nk $nk $nk > k_points.txt
# self-consistent calculation
cat > $PREFIX.scf.in << EOF
&CONTROL
calculation='scf'
restart_mode='from_scratch',
prefix='$PREFIX'
outdir='$TMP_DIR/'
pseudo_dir = '$PSEUDO_DIR/'
verbosity='high'
/
&SYSTEM
ecutwfc = 4.0000000000d+01
ibrav = 0
nat = 8
nosym = .false.
nspin = 2
ntyp = 2
tot_magnetization = 6
starting_magnetization(1) = 3.5714285714d-01
starting_magnetization(2) = 1.0000000000d-01
nbnd = 42
nosym = .true.
noinv = .true.
/
/
&ELECTRONS
conv_thr = 1.6000000000d-09
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
startingpot = 'file'
/
ATOMIC_SPECIES
Cr 51.9961 Cr.upf
I 126.90447 I.upf
ATOMIC_POSITIONS crystal
Cr 0.3336766667 0.3336766667 -0.6663233333
Cr 0.6663233333 0.6663233333 -0.3336766667
I 0.5699400001 0.9222300000 -0.7290700000
I 0.9222300000 0.2709300000 -0.4300599999
I 0.2709300000 0.5699400001 -0.0777700000
I 0.4300599999 0.0777700000 -0.2709300000
I 1.0777700000 -0.2709300000 -0.5699400001
I 0.7290700000 -0.5699400001 0.0777700000
CELL_PARAMETERS angstrom
3.4335000000 1.9823321493 6.6023333333
-3.4335000000 1.9823321493 6.6023333333
0.0000000000 -3.9646642985 6.6023333333
$(cat k_points.txt)
EOF
$ECHO " Running the SCF calculation for $PREFIX...\c"
$PW_COMMAND < $PREFIX.scf.in > $PREFIX.scf.out
$ECHO " done"
$ECHO " SPIN DOWN Channel"
if [ ! -d SPIN_DOWN ]; then mkdir SPIN_DOWN; fi
cd SPIN_DOWN
for ib in 1 2 3 4 5 6 ; do
if [ ! -d wann_block$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=2; eb="3-42"; proj="Cr : s"
elif [ $ib = 2 ]; then
nw=6; eb="1-2,9-42"; proj="Cr : p"
elif [ $ib = 3 ]; then
nw=6; eb="1-8,15-42"; proj="I : s"
elif [ $ib = 4 ]; then
nw=18; eb="1-14,33-42"; proj="I : p"
elif [ $ib = 5 ]; then
nw=6; eb="1-32, 39-42"; proj="Cr : l=2, mr=1,4,5"
elif [ $ib = 6 ]; then
nw=4; eb="1-38"; proj="Cr : l=2, mr=2,3"
fi
cat > $SEEDNAME.win << EOF
num_bands = $nw
num_wann = $nw
exclude_bands = $eb
spin = down
guiding_centres = .true.
wannier_plot = .false.
wannier_plot_list = 1
num_iter = 1000
num_print_cycles = 10
conv_window = 5
conv_tol = 1e-10
write_u_matrices = .true.
write_xyz = .true.
Begin Atoms_frac
Cr 0.3336766667 0.3336766667 -0.6663233333
Cr 0.6663233333 0.6663233333 -0.3336766667
I 0.5699400001 0.9222300000 -0.7290700000
I 0.9222300000 0.2709300000 -0.4300599999
I 0.2709300000 0.5699400001 -0.0777700000
I 0.4300599999 0.0777700000 -0.2709300000
I 1.0777700000 -0.2709300000 -0.5699400001
I 0.7290700000 -0.5699400001 0.0777700000
End Atoms_frac
begin unit_cell_cart
angstrom
3.4335000000 1.9823321493 6.6023333333
-3.4335000000 1.9823321493 6.6023333333
0.0000000000 -3.9646642985 6.6023333333
end unit_cell_cart
Begin Projections
$proj
End Projections
bands_plot = .true.
begin kpoint_path
G 0.0000000000 0.0000000000 0.0000000000 T 0.5000000000 0.5000000000 0.5000000000
T 0.5000000000 0.5000000000 0.5000000000 L 0.5000000000 0.0000000000 0.0000000000
L 0.5000000000 0.0000000000 0.0000000000 F 0.5000000000 0.0000000000 0.5000000000
F 0.5000000000 0.0000000000 0.5000000000 G 0.0000000000 0.0000000000 0.0000000000
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.
spin_component = 'down'
/
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_block5/wann_u.mat wann_block6/wann_u.mat > merge_U_emp.out
$MERGE_WANN_COMMAND centres wann_block5/wann_centres.xyz wann_block6/wann_centres.xyz > merge_centre_emp.out
mv wann_u.mat wann_emp_u.mat
mv wann_centres.xyz wann_emp_centres.xyz
$MERGE_WANN_COMMAND U wann_block1/wann_u.mat wann_block2/wann_u.mat wann_block3/wann_u.mat wann_block4/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 wann_block4/wann_centres.xyz > merge_centre.out
$ECHO "DONE"
cat > $PREFIX.kcw-wann2kcw.in << EOF
W2K Silicon
&control
prefix='$PREFIX'
outdir='$TMP_DIR/'
kcw_iverbosity = 2
kcw_at_ks=.false.
read_unitary_matrix = .true.
calculation = 'wann2kcw'
mp1 = 2
mp2 = 2
mp3 = 2
spin_component = 2
/
&wannier
seedname = '$SEEDNAME'
check_ks = .true.
num_wann_occ = 32
num_wann_emp = 10
have_empty = .true.
has_disentangle = .false.
/
EOF
$ECHO " Running the interface to KCW for $PREFIX...\c"
$KCW_COMMAND -in $PREFIX.kcw-wann2kcw.in > $PREFIX.kcw-wann2kcw.out
$ECHO " done"
cat > $PREFIX.kcw-screen.in << EOF
KCW Silicon screen
&control
prefix='$PREFIX'
outdir='$TMP_DIR/'
kcw_iverbosity = 2
kcw_at_ks=.false.
read_unitary_matrix = .true.
calculation = 'screen'
lrpa =.false.
mp1 = 2
mp2 = 2
mp3 = 2
spin_component = 2
/
&wannier
seedname = 'wann'
check_ks = .true.
num_wann_occ = 32
num_wann_emp = 10
have_empty = .true.
has_disentangle = .false.
/
&screen
tr2 =1.0d-18
nmix = 4
niter = 33
check_spread = .true.
/
EOF
#$ECHO " Running the screening parameters calculation for $PREFIX...\c"
#$KCW_COMMAND -in $PREFIX.kcw-screen.in > $PREFIX.kcw-screen.out
#$ECHO " done"
echo 42 > file_alpharef.txt
for i in `seq 1 42`; do
echo $i 0.122 1.0000 >> file_alpharef.txt
done
cat > $PREFIX.kcw-ham.in << EOF
KI H2O
&control
prefix='$PREFIX'
outdir='$TMP_DIR'
kcw_iverbosity = 1
kcw_at_ks=.false.
homo_only = .false.
read_unitary_matrix = .true.
calculation = 'ham'
lrpa =.false.
mp1 = 2
mp2 = 2
mp3 = 2
spin_component = 2
/
&wannier
seedname = 'wann'
check_ks = .true.
num_wann_occ =32
num_wann_emp = 10
have_empty = .true.
has_disentangle = false.
/
&ham
do_bands = .true.
use_ws_distance = .true.
write_hr = .true.
on_site_only = .true.
/
K_POINTS crystal_b
5
0.0000000000 0.0000000000 0.0000000000 30 ! Gamma
0.5000000000 0.5000000000 0.5000000000 30 ! T
0.5000000000 0.0000000000 0.0000000000 30 ! L
0.5000000000 0.0000000000 0.5000000000 30 ! F
0.0000000000 0.0000000000 0.0000000000 30 ! Gamma
EOF
$ECHO " Running the KI hamiltonian calculation for $PREFIX...\c"
$KCW_COMMAND_noPOSTFIX -in $PREFIX.kcw-ham.in > $PREFIX.kcw-ham.out
$ECHO " done"
cd ../
$ECHO " SPIN UP Channel"
if [ ! -d SPIN_UP ]; then mkdir SPIN_UP; fi
cd SPIN_UP
for ib in 1 2 3 4 5 ; do
if [ ! -d wann_block$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=2; eb="3-42"; proj="Cr : s"
elif [ $ib = 2 ]; then
nw=6; eb="1-2,9-42"; proj="Cr : p"
elif [ $ib = 3 ]; then
nw=6; eb="1-8,15-42"; proj="I : s"
elif [ $ib = 4 ]; then
nw=24; eb="1-14,39-42"; proj="I : p
Cr : l=2, mr=1,4,5"
elif [ $ib = 5 ]; then
nw=4; eb="1-38"; proj="Cr : l=2, mr=2,3"
fi
cat > $SEEDNAME.win << EOF
num_bands = $nw
num_wann = $nw
exclude_bands = $eb
spin = up
guiding_centres = .true.
wannier_plot = .false.
wannier_plot_list = 1
num_iter = 1000
num_print_cycles = 10
conv_window = 5
conv_tol = 1e-10
write_u_matrices = .true.
write_xyz = .true.
Begin Atoms_frac
Cr 0.3336766667 0.3336766667 -0.6663233333
Cr 0.6663233333 0.6663233333 -0.3336766667
I 0.5699400001 0.9222300000 -0.7290700000
I 0.9222300000 0.2709300000 -0.4300599999
I 0.2709300000 0.5699400001 -0.0777700000
I 0.4300599999 0.0777700000 -0.2709300000
I 1.0777700000 -0.2709300000 -0.5699400001
I 0.7290700000 -0.5699400001 0.0777700000
End Atoms_frac
begin unit_cell_cart
angstrom
3.4335000000 1.9823321493 6.6023333333
-3.4335000000 1.9823321493 6.6023333333
0.0000000000 -3.9646642985 6.6023333333
end unit_cell_cart
Begin Projections
$proj
End Projections
bands_plot = .true.
begin kpoint_path
G 0.0000000000 0.0000000000 0.0000000000 T 0.5000000000 0.5000000000 0.5000000000
T 0.5000000000 0.5000000000 0.5000000000 L 0.5000000000 0.0000000000 0.0000000000
L 0.5000000000 0.0000000000 0.0000000000 F 0.5000000000 0.0000000000 0.5000000000
F 0.5000000000 0.0000000000 0.5000000000 G 0.0000000000 0.0000000000 0.0000000000
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.
spin_component = 'up'
/
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_block5/wann_u.mat > merge_U_emp.out
$MERGE_WANN_COMMAND centres wann_block5/wann_centres.xyz > merge_centre_emp.out
mv wann_u.mat wann_emp_u.mat
mv wann_centres.xyz wann_emp_centres.xyz
$MERGE_WANN_COMMAND U wann_block1/wann_u.mat wann_block2/wann_u.mat wann_block3/wann_u.mat wann_block4/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 wann_block4/wann_centres.xyz > merge_centre.out
$ECHO "DONE"
cat > $PREFIX.kcw-wann2kcw.in << EOF
W2K Silicon
&control
prefix='$PREFIX'
outdir='$TMP_DIR/'
kcw_iverbosity = 2
kcw_at_ks=.false.
read_unitary_matrix = .true.
calculation = 'wann2kcw'
mp1 = 2
mp2 = 2
mp3 = 2
/
&wannier
seedname = '$SEEDNAME'
check_ks = .true.
num_wann_occ = 38
num_wann_emp = 4
have_empty = .true.
has_disentangle = .false.
/
EOF
$ECHO " Running the interface to KCW for $PREFIX...\c"
$KCW_COMMAND -in $PREFIX.kcw-wann2kcw.in > $PREFIX.kcw-wann2kcw.out
$ECHO " done"
cat > $PREFIX.kcw-screen.in << EOF
KCW Silicon screen
&control
prefix='$PREFIX'
outdir='$TMP_DIR/'
kcw_iverbosity = 2
kcw_at_ks=.false.
read_unitary_matrix = .true.
calculation = 'screen'
lrpa =.false.
mp1 = 2
mp2 = 2
mp3 = 2
/
&wannier
seedname = 'wann'
check_ks = .true.
num_wann_occ = 38
num_wann_emp = 4
have_empty = .true.
has_disentangle = .false.
/
&screen
tr2 =1.0d-18
nmix = 4
niter = 33
check_spread = .true.
/
EOF
#$ECHO " Running the screening parameters calculation for $PREFIX...\c"
#$KCW_COMMAND -in $PREFIX.kcw-screen.in > $PREFIX.kcw-screen.out
#$ECHO " done"
echo 42 > file_alpharef.txt
for i in `seq 1 42`; do
echo $i 0.122 1.0000 >> file_alpharef.txt
done
cat > $PREFIX.kcw-ham.in << EOF
KI H2O
&control
prefix='$PREFIX'
outdir='$TMP_DIR'
kcw_iverbosity = 1
kcw_at_ks=.false.
homo_only = .false.
read_unitary_matrix = .true.
calculation = 'ham'
lrpa =.false.
mp1 = 2
mp2 = 2
mp3 = 2
/
&wannier
seedname = 'wann'
check_ks = .true.
num_wann_occ =38
num_wann_emp = 4
have_empty = .true.
has_disentangle = false.
/
&ham
do_bands = .true.
use_ws_distance = .true.
write_hr = .true.
on_site_only = .true.
/
K_POINTS crystal_b
5
0.0000000000 0.0000000000 0.0000000000 30 ! Gamma
0.5000000000 0.5000000000 0.5000000000 30 ! T
0.5000000000 0.0000000000 0.0000000000 30 ! L
0.5000000000 0.0000000000 0.5000000000 30 ! F
0.0000000000 0.0000000000 0.0000000000 30 ! Gamma
EOF
$ECHO " Running the KI hamiltonian calculation for $PREFIX...\c"
$KCW_COMMAND_noPOSTFIX -in $PREFIX.kcw-ham.in > $PREFIX.kcw-ham.out
$ECHO " done"
cd ../