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#!/bin/sh
###############################################################################
##
## HIGH VERBOSITY EXAMPLE
##
###############################################################################
# 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 the normal"
$ECHO "modes for molecules (CH4) at Gamma."
$ECHO
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x ph.x"
PSEUDO_LIST="Si.pz-vbc.UPF H.pz-vbc.UPF C.pz-rrkjus.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 $PARA_POSTFIX"
PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX"
DYNMAT_COMMAND=" $BIN_DIR/dynmat.x"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO " running ph.x as: $PH_COMMAND"
$ECHO " running dynmat.x as: $DYNMAT_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/ch4*
rm -rf $TMP_DIR/_ph0/ch4*
$ECHO " done"
# Self consistent calculation for CH4
cat > ch4.scf.in << EOF
ch4
ch4 molecule in a cubic box
&control
calculation = 'scf',
restart_mode='from_scratch',
prefix='ch4',
tprnfor = .true.,
pseudo_dir = '$PSEUDO_DIR',
outdir='$TMP_DIR'
/
&system
ibrav= 1,
celldm(1) =15.0,
nat=5,
ntyp= 2,
ecutwfc =25.0,
ecutrho =100.0,
/
&electrons
mixing_beta = 0.5,
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
H 1.0 H.pz-vbc.UPF
C 12.0 C.pz-rrkjus.UPF
ATOMIC_POSITIONS (alat)
H 0.080728893 0.080728893 0.080728893
H -0.080728893 -0.080728893 0.080728893
H 0.080728893 -0.080728893 -0.080728893
H -0.080728893 0.080728893 -0.080728893
C 0.000000000 0.000000000 0.000000000
K_POINTS
1
0.0 0.0 0.0 1.0
EOF
$ECHO " running the scf calculation for CH4...\c"
$PW_COMMAND < ch4.scf.in > ch4.scf.out
check_failure $?
$ECHO " done"
# normal mode calculation for CH4
cat > ch4.nm.in << EOF
vibrations of ch4
&inputph
tr2_ph=4.0d-17,
prefix='ch4',
outdir='$TMP_DIR',
amass(1)=1.d0,
amass(2)=12.d0,
asr=.true.,
zue=.true.,
epsil=.true.,
trans=.true.,
fildyn='ch4.dyn.xml',
/
0.0 0.0 0.0
EOF
$ECHO " running normal mode calculation for CH4...\c"
$PH_COMMAND < ch4.nm.in > ch4.nm.out
check_failure $?
$ECHO " done"
# IR cross sections for CH4
cat > ch4.dyn.in << EOF
&input fildyn='ch4.dyn.xml', asr='zero-dim' /
EOF
$ECHO " running IR cross section calculation for CH4...\c"
$DYNMAT_COMMAND < ch4.dyn.in > ch4.dyn.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR: done"
|
