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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 ph.x to calculate the phonons at X and Gamma"
$ECHO "of fcc-Pt using fully relativistic pseudo-potential and including spin-orbit coupling."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x ph.x"
PSEUDO_LIST="Pt.rel-pz-n-rrkjus.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/platinum*
rm -rf $TMP_DIR/_ph0/platinum*
$ECHO " done"
# self-consistent calculation
cat > pt.scf_ph.in << EOF
Pt
Pt
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='platinum',
tprnfor = .true.,
tstress =.true.,
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav= 2, celldm(1) =7.42, nat= 1, ntyp= 1,
lspinorb=.true.,
noncolin=.true.,
starting_magnetization=0.0,
occupations='smearing',
degauss=0.02,
smearing='mv',
ecutwfc =30.0,
ecutrho =250.0,
/
&electrons
mixing_beta = 0.7,
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Pt 0.0 Pt.rel-pz-n-rrkjus.UPF
ATOMIC_POSITIONS (alat)
Pt 0.0000000 0.00000000 0.0
K_POINTS AUTOMATIC
2 2 2 1 1 1
EOF
$ECHO " running the scf calculation for Pt with spin-orbit coupling...\c"
$PW_COMMAND < pt.scf_ph.in > pt.scf_ph.out
check_failure $?
$ECHO " done"
cat > pt.ph.in << EOF
phonons of Pt at Gamma
&inputph
amass(1)=195.078,
prefix='platinum',
outdir='$TMP_DIR'
fildyn='ptdyn',
tr2_ph=1.0d-16,
/
0.0 0.0 0.0
EOF
$ECHO " running the phonon calculation for Pt with spin-orbit coupling...\c"
$PH_COMMAND < pt.ph.in > pt.ph.out
check_failure $?
$ECHO " done"
cat > pt.phX.in << EOF
phonons of Pt at X
&inputph
amass(1)=195.078,
prefix='platinum',
outdir='$TMP_DIR'
fildyn='ptdyn',
tr2_ph=1.0d-16,
/
1.0 0.0 0.0
EOF
$ECHO " running the phonon calculation at X for Pt with spin-orbit coupling...\c"
$PH_COMMAND < pt.phX.in > pt.phX.out
check_failure $?
$ECHO " done"
cat > pt.ph.in << EOF
phonon dispersions of Pt
&inputph
amass(1)=195.078,
prefix='platinum',
outdir='$TMP_DIR'
fildyn='ptdyn',
tr2_ph=1.0d-16,
ldisp=.true., nq1=4,nq2=4,nq3=4
/
EOF
$ECHO " running the phonon dispersions calculation for Pt with spin-orbit coupling...\c"
$PH_COMMAND < pt.ph.in > pt.ph.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR: done"
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