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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"
$ECHO "the Raman tensor for AlAs."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x ph.x"
PSEUDO_LIST="Al.pz-vbc.UPF As.pz-bhs.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/alas*
rm -rf $TMP_DIR/_ph0/alas*
$ECHO " done"
#
# self-consistent calculation
#
cat > alas.scf.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
prefix='alas',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
nosym = .false.,
ibrav= 2, celldm(1) =10.575, nat= 2, ntyp= 2,
ecutwfc = 10.0
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.98 Al.pz-vbc.UPF
As 74.92 As.pz-bhs.UPF
ATOMIC_POSITIONS (alat)
Al 0.00 0.00 0.00
As 0.25 0.25 0.25
K_POINTS {automatic}
4 4 4 1 1 1
EOF
$ECHO " running the scf calculation...\c"
$PW_COMMAND < alas.scf.in > alas.scf.out
check_failure $?
$ECHO " done"
# response calculation
cat > alas.ph.in << EOF
phonons of AlAs at Gamma
&inputph
tr2_ph=1.0d-12,
prefix='alas',
epsil=.true.,
trans=.true.,
lraman=.true.,
elop=.true.,
zeu=.true.,
zue=.true.,
amass(1)=26.98,
amass(2)=74.92,
outdir='$TMP_DIR/',
fildyn='alas.dynG',
fildrho='alas.drho',
/
0.0 0.0 0.0
EOF
$ECHO " running the response calculation...\c"
$PH_COMMAND < alas.ph.in > alas.ph.out
$ECHO " done"
cat > alas.ph.rec.in << EOF
phonons of AlAs at Gamma
&inputph
tr2_ph=1.0d-12,
prefix='alas',
epsil=.true.,
trans=.true.,
lraman=.true.,
elop=.true.,
zeu=.true.,
zue=.true.,
recover=.true.
amass(1)=26.98,
amass(2)=74.92,
outdir='$TMP_DIR/',
fildyn='alas.dynG',
fildrho='alas.drho',
/
0.0 0.0 0.0
EOF
$ECHO " recovering the response calculation...\c"
$PH_COMMAND < alas.ph.rec.in > alas.ph.rec.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR: done"
|
