mirror of https://gitlab.com/QEF/q-e.git
179 lines
4.0 KiB
Bash
Executable File
179 lines
4.0 KiB
Bash
Executable File
#!/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"
|
|
|