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quantum-espresso
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quantum-espresso/PW/examples/example14/run_example

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#!/bin/sh
# 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 for a charge self-consistent DFT+DMFT"
$ECHO "calculation by incorporating the occupation updates"
$ECHO
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x"
PSEUDO_LIST="Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF V.pbesol-spnl-rrkjus_psl.1.0.0.UPF O.pbesol-n-rrkjus_psl.0.1.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"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
PREFIX='srvo3'
# self-consistent calculation
cat > $PREFIX.scf.in << EOF
&control
calculation = 'scf',
prefix = '$PREFIX',
tstress = .true.,
tprnfor = .true.,
pseudo_dir = '$PSEUDO_DIR/',
outdir = '$TMP_DIR/',
/
&system
ibrav = 1,
celldm(1) = 7.2612,
nat = 5,
ntyp = 3,
ecutwfc = 60.0,
ecutrho = 720.0,
occupations = 'smearing',
degauss = 0.02,
smearing = 'm-p',
/
&electrons
mixing_beta = 0.7,
mixing_mode = 'local-TF'
/
ATOMIC_SPECIES
Sr 87.62 Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF
V 50.9415 V.pbesol-spnl-rrkjus_psl.1.0.0.UPF
O 15.9994 O.pbesol-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS (crystal)
Sr 0.000000000 0.000000000 0.000000000
V 0.500000000 0.500000000 0.500000000
O 0.500000000 0.500000000 0.000000000
O 0.500000000 0.000000000 0.500000000
O 0.000000000 0.500000000 0.500000000
K_POINTS automatic
5 5 5 0 0 0
EOF
$ECHO " Running the SCF calculation for $PREFIX..."
$PW_COMMAND < $PREFIX.scf.in > $PREFIX.scf.out
check_failure $?
$ECHO " done"
# non-self-consistent calculation
cat > $PREFIX.nscf.in << EOF
&control
calculation = 'nscf',
prefix = '$PREFIX',
tstress = .true.,
tprnfor = .true.,
verbosity = 'high',
pseudo_dir = '$PSEUDO_DIR/',
outdir = '$TMP_DIR/',
/
&system
ibrav = 1,
celldm(1) = 7.2612,
nat = 5,
ntyp = 3,
ecutwfc = 60.0,
ecutrho = 720.0,
occupations = 'smearing',
degauss = 0.02,
smearing = 'm-p',
dmft = .true.,
nosym = .true.,
/
&electrons
/
ATOMIC_SPECIES
Sr 87.62 Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF
V 50.9415 V.pbesol-spnl-rrkjus_psl.1.0.0.UPF
O 15.9994 O.pbesol-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS (crystal)
Sr 0.000000000 0.000000000 0.000000000
V 0.500000000 0.500000000 0.500000000
O 0.500000000 0.500000000 0.000000000
O 0.500000000 0.000000000 0.500000000
O 0.000000000 0.500000000 0.500000000
K_POINTS crystal
125
0.00000000 0.00000000 0.00000000 8.000000e-03
0.00000000 0.00000000 0.20000000 8.000000e-03
0.00000000 0.00000000 0.40000000 8.000000e-03
0.00000000 0.00000000 0.60000000 8.000000e-03
0.00000000 0.00000000 0.80000000 8.000000e-03
0.00000000 0.20000000 0.00000000 8.000000e-03
0.00000000 0.20000000 0.20000000 8.000000e-03
0.00000000 0.20000000 0.40000000 8.000000e-03
0.00000000 0.20000000 0.60000000 8.000000e-03
0.00000000 0.20000000 0.80000000 8.000000e-03
0.00000000 0.40000000 0.00000000 8.000000e-03
0.00000000 0.40000000 0.20000000 8.000000e-03
0.00000000 0.40000000 0.40000000 8.000000e-03
0.00000000 0.40000000 0.60000000 8.000000e-03
0.00000000 0.40000000 0.80000000 8.000000e-03
0.00000000 0.60000000 0.00000000 8.000000e-03
0.00000000 0.60000000 0.20000000 8.000000e-03
0.00000000 0.60000000 0.40000000 8.000000e-03
0.00000000 0.60000000 0.60000000 8.000000e-03
0.00000000 0.60000000 0.80000000 8.000000e-03
0.00000000 0.80000000 0.00000000 8.000000e-03
0.00000000 0.80000000 0.20000000 8.000000e-03
0.00000000 0.80000000 0.40000000 8.000000e-03
0.00000000 0.80000000 0.60000000 8.000000e-03
0.00000000 0.80000000 0.80000000 8.000000e-03
0.20000000 0.00000000 0.00000000 8.000000e-03
0.20000000 0.00000000 0.20000000 8.000000e-03
0.20000000 0.00000000 0.40000000 8.000000e-03
0.20000000 0.00000000 0.60000000 8.000000e-03
0.20000000 0.00000000 0.80000000 8.000000e-03
0.20000000 0.20000000 0.00000000 8.000000e-03
0.20000000 0.20000000 0.20000000 8.000000e-03
0.20000000 0.20000000 0.40000000 8.000000e-03
0.20000000 0.20000000 0.60000000 8.000000e-03
0.20000000 0.20000000 0.80000000 8.000000e-03
0.20000000 0.40000000 0.00000000 8.000000e-03
0.20000000 0.40000000 0.20000000 8.000000e-03
0.20000000 0.40000000 0.40000000 8.000000e-03
0.20000000 0.40000000 0.60000000 8.000000e-03
0.20000000 0.40000000 0.80000000 8.000000e-03
0.20000000 0.60000000 0.00000000 8.000000e-03
0.20000000 0.60000000 0.20000000 8.000000e-03
0.20000000 0.60000000 0.40000000 8.000000e-03
0.20000000 0.60000000 0.60000000 8.000000e-03
0.20000000 0.60000000 0.80000000 8.000000e-03
0.20000000 0.80000000 0.00000000 8.000000e-03
0.20000000 0.80000000 0.20000000 8.000000e-03
0.20000000 0.80000000 0.40000000 8.000000e-03
0.20000000 0.80000000 0.60000000 8.000000e-03
0.20000000 0.80000000 0.80000000 8.000000e-03
0.40000000 0.00000000 0.00000000 8.000000e-03
0.40000000 0.00000000 0.20000000 8.000000e-03
0.40000000 0.00000000 0.40000000 8.000000e-03
0.40000000 0.00000000 0.60000000 8.000000e-03
0.40000000 0.00000000 0.80000000 8.000000e-03
0.40000000 0.20000000 0.00000000 8.000000e-03
0.40000000 0.20000000 0.20000000 8.000000e-03
0.40000000 0.20000000 0.40000000 8.000000e-03
0.40000000 0.20000000 0.60000000 8.000000e-03
0.40000000 0.20000000 0.80000000 8.000000e-03
0.40000000 0.40000000 0.00000000 8.000000e-03
0.40000000 0.40000000 0.20000000 8.000000e-03
0.40000000 0.40000000 0.40000000 8.000000e-03
0.40000000 0.40000000 0.60000000 8.000000e-03
0.40000000 0.40000000 0.80000000 8.000000e-03
0.40000000 0.60000000 0.00000000 8.000000e-03
0.40000000 0.60000000 0.20000000 8.000000e-03
0.40000000 0.60000000 0.40000000 8.000000e-03
0.40000000 0.60000000 0.60000000 8.000000e-03
0.40000000 0.60000000 0.80000000 8.000000e-03
0.40000000 0.80000000 0.00000000 8.000000e-03
0.40000000 0.80000000 0.20000000 8.000000e-03
0.40000000 0.80000000 0.40000000 8.000000e-03
0.40000000 0.80000000 0.60000000 8.000000e-03
0.40000000 0.80000000 0.80000000 8.000000e-03
0.60000000 0.00000000 0.00000000 8.000000e-03
0.60000000 0.00000000 0.20000000 8.000000e-03
0.60000000 0.00000000 0.40000000 8.000000e-03
0.60000000 0.00000000 0.60000000 8.000000e-03
0.60000000 0.00000000 0.80000000 8.000000e-03
0.60000000 0.20000000 0.00000000 8.000000e-03
0.60000000 0.20000000 0.20000000 8.000000e-03
0.60000000 0.20000000 0.40000000 8.000000e-03
0.60000000 0.20000000 0.60000000 8.000000e-03
0.60000000 0.20000000 0.80000000 8.000000e-03
0.60000000 0.40000000 0.00000000 8.000000e-03
0.60000000 0.40000000 0.20000000 8.000000e-03
0.60000000 0.40000000 0.40000000 8.000000e-03
0.60000000 0.40000000 0.60000000 8.000000e-03
0.60000000 0.40000000 0.80000000 8.000000e-03
0.60000000 0.60000000 0.00000000 8.000000e-03
0.60000000 0.60000000 0.20000000 8.000000e-03
0.60000000 0.60000000 0.40000000 8.000000e-03
0.60000000 0.60000000 0.60000000 8.000000e-03
0.60000000 0.60000000 0.80000000 8.000000e-03
0.60000000 0.80000000 0.00000000 8.000000e-03
0.60000000 0.80000000 0.20000000 8.000000e-03
0.60000000 0.80000000 0.40000000 8.000000e-03
0.60000000 0.80000000 0.60000000 8.000000e-03
0.60000000 0.80000000 0.80000000 8.000000e-03
0.80000000 0.00000000 0.00000000 8.000000e-03
0.80000000 0.00000000 0.20000000 8.000000e-03
0.80000000 0.00000000 0.40000000 8.000000e-03
0.80000000 0.00000000 0.60000000 8.000000e-03
0.80000000 0.00000000 0.80000000 8.000000e-03
0.80000000 0.20000000 0.00000000 8.000000e-03
0.80000000 0.20000000 0.20000000 8.000000e-03
0.80000000 0.20000000 0.40000000 8.000000e-03
0.80000000 0.20000000 0.60000000 8.000000e-03
0.80000000 0.20000000 0.80000000 8.000000e-03
0.80000000 0.40000000 0.00000000 8.000000e-03
0.80000000 0.40000000 0.20000000 8.000000e-03
0.80000000 0.40000000 0.40000000 8.000000e-03
0.80000000 0.40000000 0.60000000 8.000000e-03
0.80000000 0.40000000 0.80000000 8.000000e-03
0.80000000 0.60000000 0.00000000 8.000000e-03
0.80000000 0.60000000 0.20000000 8.000000e-03
0.80000000 0.60000000 0.40000000 8.000000e-03
0.80000000 0.60000000 0.60000000 8.000000e-03
0.80000000 0.60000000 0.80000000 8.000000e-03
0.80000000 0.80000000 0.00000000 8.000000e-03
0.80000000 0.80000000 0.20000000 8.000000e-03
0.80000000 0.80000000 0.40000000 8.000000e-03
0.80000000 0.80000000 0.60000000 8.000000e-03
0.80000000 0.80000000 0.80000000 8.000000e-03
EOF
$ECHO " Running the NSCF calculation for $PREFIX..."
$PW_COMMAND < $PREFIX.nscf.in > $PREFIX.nscf.out
check_failure $?
$ECHO " done"
# modified pseudo-self-consistent calculation for dmft
cat > $PREFIX.dmft_scf.in << EOF
&control
calculation = 'scf',
prefix = '$PREFIX',
restart_mode = 'restart',
tstress = .true.,
tprnfor = .true.,
verbosity = 'high',
pseudo_dir = '$PSEUDO_DIR/',
outdir = '$TMP_DIR/',
/
&system
ibrav = 1,
celldm(1) = 7.2612,
nat = 5,
ntyp = 3,
ecutwfc = 60.0,
ecutrho = 720.0,
occupations = 'smearing',
degauss = 0.02,
smearing = 'm-p',
dmft = .true.,
dmft_prefix = '${PREFIX}_dmft',
nosym = .true.,
/
&electrons
electron_maxstep = 1,
mixing_beta = 0.2,
mixing_mode = 'local-TF'
startingwfc = 'file',
startingpot = 'file',
/
ATOMIC_SPECIES
Sr 87.62 Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF
V 50.9415 V.pbesol-spnl-rrkjus_psl.1.0.0.UPF
O 15.9994 O.pbesol-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS (crystal)
Sr 0.000000000 0.000000000 0.000000000
V 0.500000000 0.500000000 0.500000000
O 0.500000000 0.500000000 0.000000000
O 0.500000000 0.000000000 0.500000000
O 0.000000000 0.500000000 0.500000000
K_POINTS crystal
125
0.00000000 0.00000000 0.00000000 8.000000e-03
0.00000000 0.00000000 0.20000000 8.000000e-03
0.00000000 0.00000000 0.40000000 8.000000e-03
0.00000000 0.00000000 0.60000000 8.000000e-03
0.00000000 0.00000000 0.80000000 8.000000e-03
0.00000000 0.20000000 0.00000000 8.000000e-03
0.00000000 0.20000000 0.20000000 8.000000e-03
0.00000000 0.20000000 0.40000000 8.000000e-03
0.00000000 0.20000000 0.60000000 8.000000e-03
0.00000000 0.20000000 0.80000000 8.000000e-03
0.00000000 0.40000000 0.00000000 8.000000e-03
0.00000000 0.40000000 0.20000000 8.000000e-03
0.00000000 0.40000000 0.40000000 8.000000e-03
0.00000000 0.40000000 0.60000000 8.000000e-03
0.00000000 0.40000000 0.80000000 8.000000e-03
0.00000000 0.60000000 0.00000000 8.000000e-03
0.00000000 0.60000000 0.20000000 8.000000e-03
0.00000000 0.60000000 0.40000000 8.000000e-03
0.00000000 0.60000000 0.60000000 8.000000e-03
0.00000000 0.60000000 0.80000000 8.000000e-03
0.00000000 0.80000000 0.00000000 8.000000e-03
0.00000000 0.80000000 0.20000000 8.000000e-03
0.00000000 0.80000000 0.40000000 8.000000e-03
0.00000000 0.80000000 0.60000000 8.000000e-03
0.00000000 0.80000000 0.80000000 8.000000e-03
0.20000000 0.00000000 0.00000000 8.000000e-03
0.20000000 0.00000000 0.20000000 8.000000e-03
0.20000000 0.00000000 0.40000000 8.000000e-03
0.20000000 0.00000000 0.60000000 8.000000e-03
0.20000000 0.00000000 0.80000000 8.000000e-03
0.20000000 0.20000000 0.00000000 8.000000e-03
0.20000000 0.20000000 0.20000000 8.000000e-03
0.20000000 0.20000000 0.40000000 8.000000e-03
0.20000000 0.20000000 0.60000000 8.000000e-03
0.20000000 0.20000000 0.80000000 8.000000e-03
0.20000000 0.40000000 0.00000000 8.000000e-03
0.20000000 0.40000000 0.20000000 8.000000e-03
0.20000000 0.40000000 0.40000000 8.000000e-03
0.20000000 0.40000000 0.60000000 8.000000e-03
0.20000000 0.40000000 0.80000000 8.000000e-03
0.20000000 0.60000000 0.00000000 8.000000e-03
0.20000000 0.60000000 0.20000000 8.000000e-03
0.20000000 0.60000000 0.40000000 8.000000e-03
0.20000000 0.60000000 0.60000000 8.000000e-03
0.20000000 0.60000000 0.80000000 8.000000e-03
0.20000000 0.80000000 0.00000000 8.000000e-03
0.20000000 0.80000000 0.20000000 8.000000e-03
0.20000000 0.80000000 0.40000000 8.000000e-03
0.20000000 0.80000000 0.60000000 8.000000e-03
0.20000000 0.80000000 0.80000000 8.000000e-03
0.40000000 0.00000000 0.00000000 8.000000e-03
0.40000000 0.00000000 0.20000000 8.000000e-03
0.40000000 0.00000000 0.40000000 8.000000e-03
0.40000000 0.00000000 0.60000000 8.000000e-03
0.40000000 0.00000000 0.80000000 8.000000e-03
0.40000000 0.20000000 0.00000000 8.000000e-03
0.40000000 0.20000000 0.20000000 8.000000e-03
0.40000000 0.20000000 0.40000000 8.000000e-03
0.40000000 0.20000000 0.60000000 8.000000e-03
0.40000000 0.20000000 0.80000000 8.000000e-03
0.40000000 0.40000000 0.00000000 8.000000e-03
0.40000000 0.40000000 0.20000000 8.000000e-03
0.40000000 0.40000000 0.40000000 8.000000e-03
0.40000000 0.40000000 0.60000000 8.000000e-03
0.40000000 0.40000000 0.80000000 8.000000e-03
0.40000000 0.60000000 0.00000000 8.000000e-03
0.40000000 0.60000000 0.20000000 8.000000e-03
0.40000000 0.60000000 0.40000000 8.000000e-03
0.40000000 0.60000000 0.60000000 8.000000e-03
0.40000000 0.60000000 0.80000000 8.000000e-03
0.40000000 0.80000000 0.00000000 8.000000e-03
0.40000000 0.80000000 0.20000000 8.000000e-03
0.40000000 0.80000000 0.40000000 8.000000e-03
0.40000000 0.80000000 0.60000000 8.000000e-03
0.40000000 0.80000000 0.80000000 8.000000e-03
0.60000000 0.00000000 0.00000000 8.000000e-03
0.60000000 0.00000000 0.20000000 8.000000e-03
0.60000000 0.00000000 0.40000000 8.000000e-03
0.60000000 0.00000000 0.60000000 8.000000e-03
0.60000000 0.00000000 0.80000000 8.000000e-03
0.60000000 0.20000000 0.00000000 8.000000e-03
0.60000000 0.20000000 0.20000000 8.000000e-03
0.60000000 0.20000000 0.40000000 8.000000e-03
0.60000000 0.20000000 0.60000000 8.000000e-03
0.60000000 0.20000000 0.80000000 8.000000e-03
0.60000000 0.40000000 0.00000000 8.000000e-03
0.60000000 0.40000000 0.20000000 8.000000e-03
0.60000000 0.40000000 0.40000000 8.000000e-03
0.60000000 0.40000000 0.60000000 8.000000e-03
0.60000000 0.40000000 0.80000000 8.000000e-03
0.60000000 0.60000000 0.00000000 8.000000e-03
0.60000000 0.60000000 0.20000000 8.000000e-03
0.60000000 0.60000000 0.40000000 8.000000e-03
0.60000000 0.60000000 0.60000000 8.000000e-03
0.60000000 0.60000000 0.80000000 8.000000e-03
0.60000000 0.80000000 0.00000000 8.000000e-03
0.60000000 0.80000000 0.20000000 8.000000e-03
0.60000000 0.80000000 0.40000000 8.000000e-03
0.60000000 0.80000000 0.60000000 8.000000e-03
0.60000000 0.80000000 0.80000000 8.000000e-03
0.80000000 0.00000000 0.00000000 8.000000e-03
0.80000000 0.00000000 0.20000000 8.000000e-03
0.80000000 0.00000000 0.40000000 8.000000e-03
0.80000000 0.00000000 0.60000000 8.000000e-03
0.80000000 0.00000000 0.80000000 8.000000e-03
0.80000000 0.20000000 0.00000000 8.000000e-03
0.80000000 0.20000000 0.20000000 8.000000e-03
0.80000000 0.20000000 0.40000000 8.000000e-03
0.80000000 0.20000000 0.60000000 8.000000e-03
0.80000000 0.20000000 0.80000000 8.000000e-03
0.80000000 0.40000000 0.00000000 8.000000e-03
0.80000000 0.40000000 0.20000000 8.000000e-03
0.80000000 0.40000000 0.40000000 8.000000e-03
0.80000000 0.40000000 0.60000000 8.000000e-03
0.80000000 0.40000000 0.80000000 8.000000e-03
0.80000000 0.60000000 0.00000000 8.000000e-03
0.80000000 0.60000000 0.20000000 8.000000e-03
0.80000000 0.60000000 0.40000000 8.000000e-03
0.80000000 0.60000000 0.60000000 8.000000e-03
0.80000000 0.60000000 0.80000000 8.000000e-03
0.80000000 0.80000000 0.00000000 8.000000e-03
0.80000000 0.80000000 0.20000000 8.000000e-03
0.80000000 0.80000000 0.40000000 8.000000e-03
0.80000000 0.80000000 0.60000000 8.000000e-03
0.80000000 0.80000000 0.80000000 8.000000e-03
EOF
cp ../${PREFIX}_dmft.h5 .
$ECHO " Running the SCF calculation for $PREFIX..."
$PW_COMMAND < $PREFIX.dmft_scf.in > $PREFIX.dmft_scf.out
check_failure $?
$ECHO " done"
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/$PREFIX*
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR: done"
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