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|
#!/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 and hp.x to calculate"
$ECHO "the Hubbard U parameter for Cr in CrI3."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x hp.x"
PSEUDO_LIST="Cr.pbesol-spn-kjpaw_psl.1.0.0.UPF I.pbesol-n-kjpaw_psl.1.0.0.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"
# 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 $PARA_POSTFIX"
HP_COMMAND="$PARA_PREFIX $BIN_DIR/hp.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO " running hp.x as: $HP_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
PREFIX='CrI3'
# First self-consistent calculation
cat > $PREFIX.scf1.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='$PREFIX'
pseudo_dir = '$PSEUDO_DIR/'
outdir='$TMP_DIR/'
verbosity='high'
/
&system
ibrav = 0,
celldm(1) = 14.5533,
nat = 8,
ntyp = 2,
ecutwfc = 45.0,
ecutrho = 360.0,
occupations = 'smearing',
smearing = 'gauss',
degauss = 0.001,
nspin = 2,
starting_magnetization(1) = 0.5,
lda_plus_u = .true.,
lda_plus_u_kind = 0,
U_projection_type = 'ortho-atomic',
Hubbard_U(1) = 1.d-8
/
&electrons
conv_thr = 1.d-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Cr 51.996 Cr.pbesol-spn-kjpaw_psl.1.0.0.UPF
I 126.9045 I.pbesol-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Cr 0.3337100000 0.3337100000 0.3337100000
Cr 0.6662900000 0.6662900000 0.6662900000
I 0.7290700000 0.4299600000 0.0777700000
I 0.2709300000 0.5700400000 0.9222300000
I 0.5700400000 0.9222300000 0.2709300000
I 0.4299600000 0.0777700000 0.7290700000
I 0.0777700000 0.7290700000 0.4299600000
I 0.9222300000 0.2709300000 0.5700400000
CELL_PARAMETERS {alat}
0.4458362755 0.2574036937 0.8573058695
-0.4458362755 0.2574036937 0.8573058695
0.0000000000 -0.5148073874 0.8573058695
K_POINTS {automatic}
2 2 2 0 0 0
EOF
$ECHO " Running the SCF calculation for $PREFIX..."
$PW_COMMAND < $PREFIX.scf1.in > $PREFIX.scf1.out
$ECHO " done"
# Extract the number of Kohn-Sham states from the previous run
nstates=`grep 'number of Kohn-Sham states' $PREFIX.scf1.out | awk '{print $5}'`
# Extract the value of the total magnetization from the previous run
totmagn=`grep 'total magnetization' $PREFIX.scf1.out | tail -1 | awk '{print $4}'`
# Second self-consistent calculation
cat > $PREFIX.scf2.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='$PREFIX'
pseudo_dir = '$PSEUDO_DIR/'
outdir='$TMP_DIR/'
verbosity='high'
/
&system
ibrav = 0,
celldm(1) = 14.5533,
nat = 8,
ntyp = 2,
ecutwfc = 45.0,
ecutrho = 360.0,
nbnd = $nstates
occupations = 'fixed'
nspin = 2,
tot_magnetization = $totmagn
lda_plus_u = .true.,
lda_plus_u_kind = 0,
U_projection_type = 'ortho-atomic',
Hubbard_U(1) = 1.d-8
/
&electrons
conv_thr = 1.d-15
mixing_beta = 0.7
startingpot = 'file'
startingwfc = 'file'
/
ATOMIC_SPECIES
Cr 51.996 Cr.pbesol-spn-kjpaw_psl.1.0.0.UPF
I 126.9045 I.pbesol-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Cr 0.3337100000 0.3337100000 0.3337100000
Cr 0.6662900000 0.6662900000 0.6662900000
I 0.7290700000 0.4299600000 0.0777700000
I 0.2709300000 0.5700400000 0.9222300000
I 0.5700400000 0.9222300000 0.2709300000
I 0.4299600000 0.0777700000 0.7290700000
I 0.0777700000 0.7290700000 0.4299600000
I 0.9222300000 0.2709300000 0.5700400000
CELL_PARAMETERS {alat}
0.4458362755 0.2574036937 0.8573058695
-0.4458362755 0.2574036937 0.8573058695
0.0000000000 -0.5148073874 0.8573058695
K_POINTS {automatic}
2 2 2 0 0 0
EOF
$ECHO " Running the SCF calculation for $PREFIX..."
$PW_COMMAND < $PREFIX.scf2.in > $PREFIX.scf2.out
$ECHO " done"
# Perform the linear-response calculation
cat > $PREFIX.hp.in << EOF
&inputhp
prefix = '$PREFIX',
outdir = '$TMP_DIR/',
nq1 = 2, nq2 = 2, nq3 = 2,
conv_thr_chi = 1.0d-8,
iverbosity = 2
/
EOF
$ECHO " Running the linear-response calculation of Hubbard U..."
$HP_COMMAND < $PREFIX.hp.in > $PREFIX.hp.out
$ECHO " done"
|
