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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 to perform electronic structure"
$ECHO "calculations in the presence of a finite homogeneous electric field "
$ECHO "described through the modern theory of the polarization. The example"
$ECHO "shows how to calculate high-frequency dielectric constant of bulk Silicon"
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x"
PSEUDO_LIST="Si.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 "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"
$ECHO
cat > si.scf.efield.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='silicon',
lelfield=.true.,
nberrycyc=1
pseudo_dir='$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav= 1, celldm(1)=10.18, nat= 8, ntyp= 1,
ecutwfc = 20.0
/
&electrons
diagonalization='david',
conv_thr = 1.0d-8,
mixing_beta = 0.5,
startingwfc='random',
efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.d0
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-rrkj.UPF
ATOMIC_POSITIONS
Si -0.125 -0.125 -0.125
Si 0.375 0.375 -0.125
Si 0.375 -0.125 0.375
Si -0.125 0.375 0.375
Si 0.125 0.125 0.125
Si 0.625 0.625 0.125
Si 0.625 0.125 0.625
Si 0.125 0.625 0.625
K_POINTS {automatic}
3 3 7 0 0 0
EOF
$ECHO " running the PW calculation for bulk Si E_field=0.0 a.u. ...\c"
$PW_COMMAND < si.scf.efield.in > si.scf.efield.out
check_failure $?
$ECHO " done"
cat > si.scf.efield2.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='silicon',
lelfield=.true.,
nberrycyc=3
pseudo_dir='$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav= 1, celldm(1)=10.18, nat= 8, ntyp= 1,
ecutwfc = 20.0
/
&electrons
diagonalization='david',
conv_thr = 1.0d-8,
mixing_beta = 0.5,
startingwfc='random',
efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.001d0
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-rrkj.UPF
ATOMIC_POSITIONS
Si -0.125 -0.125 -0.125
Si 0.375 0.375 -0.125
Si 0.375 -0.125 0.375
Si -0.125 0.375 0.375
Si 0.125 0.125 0.125
Si 0.625 0.625 0.125
Si 0.625 0.125 0.625
Si 0.125 0.625 0.625
K_POINTS {automatic}
3 3 7 0 0 0
EOF
$ECHO " running the PW calculation for bulk Si E_field=0.001 a.u. ...\c"
$PW_COMMAND < si.scf.efield2.in > si.scf.efield2.out
check_failure $?
$ECHO " done"
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/silicon*
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR : done"
|
