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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 ph.x to calculate dynamic"
$ECHO "polarizability of methane molecule "
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x ph.x"
PSEUDO_LIST="C.pz-vbc.UPF H.pz-vbc.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
# 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 $PARA_POSTFIX"
PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO " running ph.x as: $PH_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/ch4*
rm -rf $TMP_DIR/_ph0/ch4*
$ECHO " done"
# self-consistent calculation
chbl=1.10 #C-H bond length in CH4
bohr=0.529177
n=5
lc=$(echo "scale=5; $n * $chbl / $bohr" | bc) # latt. const. in a.u.
pos=$(echo "scale=5; 1.0/$n/sqrt(3)" | bc )
ecut=40
#
cat > ch4.scf.in << EOF
&control
calculation='relax'
prefix='ch4',
restart_mode='from_scratch',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav= 1, celldm(1) = $lc, nat= 5, ntyp= 2,
ecutwfc = $ecut
/
&electrons
/
&ions
/
ATOMIC_SPECIES
C 12.0107 C.pz-vbc.UPF
H 1.00794 H.pz-vbc.UPF
ATOMIC_POSITIONS alat
C 0.00 0.00 0.00
H $pos $pos $pos
H $pos -$pos -$pos
H -$pos -$pos $pos
H -$pos $pos -$pos
K_POINTS
1
0.00 0.00 0.00 1.0
EOF
#
$ECHO " running the scf calculation...\c"
$PW_COMMAND < ch4.scf.in > ch4.scf.out
check_failure $?
$ECHO " done"
#
# dynamic polarizability calculation
#
cat > ch4.fpol.in << EOF
&inputph
tr2_ph=1.0d-14,
prefix='ch4',
epsil=.true.,
trans=.false.,
fpol=.true.,
amass(1)=12.0107,
amass(2)=1.00794,
outdir='$TMP_DIR/',
fildyn='ch4.dynG',
/
0.0 0.0 0.0
FREQUENCIES
2
0.0d0
1.5d0
EOF
#
$ECHO " running the dynamic polarizability calculation ...\c"
$PH_COMMAND < ch4.fpol.in > ch4.fpol.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR : done"
|
