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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 calculates the phonon modes of relativistic Au"
$ECHO "at the gamma and X points with PAW in the noncollinear and "
$ECHO "spin-orbit case."
$ECHO
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x ph.x"
PSEUDO_LIST="Au.rel-pz-kjpaw.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"
$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/gold*
rm -rf $TMP_DIR/_ph0/gold*
$ECHO " done"
# self-consistent calculation for Au with PAW-PP
cat > Au.scf_pz.in << EOF
&control
calculation='scf',
restart_mode='from_scratch',
prefix='gold',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav = 2, celldm(1) =7.666, nat= 1, ntyp= 1,
noncolin=.true.,
lspinorb=.true.,
occupations='smearing',
smearing='mv',
degauss=0.04,
ecutwfc = 35.0
ecutrho = 300.0
/
&electrons
mixing_beta = 0.7
conv_thr = 1.0d-9
/
ATOMIC_SPECIES
Au 0.0 Au.rel-pz-kjpaw.UPF
ATOMIC_POSITIONS (alat)
Au 0.00 0.00 0.00
K_POINTS AUTOMATIC
4 4 4 1 1 1
EOF
$ECHO " running the scf calculation for Au with PAW and spin-orbit...\c"
$PW_COMMAND < Au.scf_pz.in > Au.scf_pz.out
check_failure $?
$ECHO " done"
# phonon calculation at G
cat > Au.phG_pz.in << EOF
phonons of Au at Gamma
&inputph
tr2_ph=1.0d-14,
prefix='gold',
fildyn='Aug.dyn',
outdir='$TMP_DIR/'
/
0.0 0.0 0.0
EOF
$ECHO " running ph.x for Au at Gamma with PAW and spin-orbit...\c"
$PH_COMMAND < Au.phG_pz.in > Au.phG_pz.out
check_failure $?
$ECHO " done"
# phonon calculation at X
cat > Au.phX_pz.in << EOF
phonons of Au at X
&inputph
tr2_ph=1.0d-14,
prefix='gold',
fildyn='AuX.dyn',
outdir='$TMP_DIR/'
/
1.0 0.0 0.0
EOF
$ECHO " running ph.x for Au at X with PAW and spin-orbit...\c"
$PH_COMMAND < Au.phX_pz.in > Au.phX_pz.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR: done"
|
