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run_kubo_Al32
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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
# function to test the exit status of a job
. ../check_failure.sh
$ECHO
$ECHO "$EXAMPLE_DIR : starting KUBO"
$ECHO
# set the needed environment variables
. ../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x dos.x projwfc.x kvecs_FS.x bands_FS.x"
PSEUDO_LIST="Al.pbe-rrkj.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 "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 $PARA_POSTFIX"
KUBO_COMMAND="$PARA_PREFIX $BIN_DIR/kubocalc.x $PARA_POSTFIX"
DOS_COMMAND="$PARA_PREFIX $BIN_DIR/dos.x $PARA_POSTFIX"
PROJWFC_COMMAND="$PARA_PREFIX $BIN_DIR/projwfc.x $PARA_POSTFIX"
KVECS_COMMAND="$BIN_DIR/kvecs_FS.x "
BANDS_COMMAND="$BIN_DIR/bands_FS.x "
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO " running dos.x as: $DOS_COMMAND"
$ECHO " running projwfc.x as: $PROJWFC_COMMAND"
$ECHO " running kvecs_FS.x as: $KVECS_COMMAND"
$ECHO " running bands_FS.x as: $BANDS_COMMAND"
$ECHO
cat > kubo_Al_32.in << EOF
&control
calculation='scf',
restart_mode='restart',
pseudo_dir = '$PSEUDO_DIR',
outdir='./',
disk_io='low',
wfcdir='./',
wf_collect=.true.,
prefix='Al32',
/
&system
ibrav = 1,
celldm(1) = 15.518,
nat= 32, ntyp= 1, ecutwfc =50.0
occupations = 'smearing',
degauss = 0.004,
smearing = 'fd'
nosym = .true.
/
&electrons
electron_maxstep = 999 ,
conv_thr = 1.0e-6 ,
mixing_beta = 0.7 ,
startingwfc = 'atomic+random' ,
/
&inputpp
deltarep = 'l',
check_wfc = .false.,
temperature = 800.0,
/
ATOMIC_SPECIES
Al 26.98 Al.pbe-rrkj.UPF
ATOMIC_POSITIONS crystal
Al 0.000000 0.000000 0.000000
Al 0.250000 0.000000 0.250000
Al 0.250000 0.250000 0.000000
Al 0.000000 0.250000 0.250000
Al 0.000000 0.000000 0.500000
Al 0.250000 0.000000 0.750000
Al 0.250000 0.250000 0.500000
Al 0.000000 0.250000 0.750000
Al 0.000000 0.500000 0.000000
Al 0.250000 0.500000 0.250000
Al 0.250000 0.750000 0.000000
Al 0.000000 0.750000 0.250000
Al 0.000000 0.500000 0.500000
Al 0.250000 0.500000 0.750000
Al 0.250000 0.750000 0.500000
Al 0.000000 0.750000 0.750000
Al 0.500000 0.000000 0.000000
Al 0.750000 0.000000 0.250000
Al 0.750000 0.250000 0.000000
Al 0.500000 0.250000 0.250000
Al 0.500000 0.000000 0.500000
Al 0.750000 0.000000 0.750000
Al 0.750000 0.250000 0.500000
Al 0.500000 0.250000 0.750000
Al 0.500000 0.500000 0.000000
Al 0.750000 0.500000 0.250000
Al 0.750000 0.750000 0.000000
Al 0.500000 0.750000 0.250000
Al 0.500000 0.500000 0.500000
Al 0.750000 0.500000 0.750000
Al 0.750000 0.750000 0.500000
Al 0.500000 0.750000 0.750000
K_POINTS (automatic)
10 10 10 0 0 0
EOF
$ECHO " running the KUBO calculation for Al...\c"
$KUBO_COMMAND < kubo_Al_32.in > kubo_Al_32.out
check_failure $?
$ECHO " done"