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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 pw.x, turbo_eels.x, and turbo_spectrum.x"
$ECHO "to calculate the electron energy loss spectrum of bulk silicon."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x turbo_eels.x turbo_spectrum.x"
PSEUDO_LIST="Si.pz-vbc.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
$ECHO " 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 $PARA_POSTFIX"
TURBO_EELS_COMMAND="$PARA_PREFIX $BIN_DIR/turbo_eels.x $PARA_POSTFIX"
TURBO_SPECTRUM_COMMAND="$PARA_PREFIX $BIN_DIR/turbo_spectrum.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO " running turbo_eels.x as: $TURBO_EELS_COMMAND"
$ECHO " running turbo_spectrum.x as: $TURBO_SPECTRUM_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
PREFIX='Si'
# self-consistent calculation
cat > $PREFIX.scf.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='$PREFIX'
pseudo_dir = '$PSEUDO_DIR/'
outdir='$TMP_DIR/'
/
&system
ibrav = 2,
celldm(1) = 10.26,
nat = 2,
ntyp = 1,
ecutwfc = 16.0
/
&electrons
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
Si 28.08 Si.pz-vbc.UPF
ATOMIC_POSITIONS {alat}
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS {automatic}
3 3 3 1 1 1
EOF
$ECHO " Running the SCF calculation for $PREFIX..."
$PW_COMMAND < $PREFIX.scf.in > $PREFIX.scf.out
$ECHO " done"
# Perform the linear-response calculation
cat > $PREFIX.tddfpt.in << EOF
&lr_input
prefix = '$PREFIX',
outdir = '$TMP_DIR/',
restart_step = 250,
restart = .false.
/
&lr_control
calculator = 'lanczos',
itermax = 500,
q1 = 0.866,
q2 = 0.000,
q3 = 0.000
/
EOF
$ECHO " Running the TDDFPT calculation for $PREFIX..."
$TURBO_EELS_COMMAND < $PREFIX.tddfpt.in > $PREFIX.tddfpt.out
$ECHO " done"
# Perform the postprocessing spectrum calculation
cat > $PREFIX.tddfpt_pp.in << EOF
&lr_input
prefix = '$PREFIX',
outdir = '$TMP_DIR/',
eels = .true.
itermax0 = 500,
itermax = 10000,
extrapolation = "osc",
epsil = 0.035,
units = 1,
start = 0.0,
end = 50.0,
increment = 0.01
/
EOF
$ECHO " Running the postprocessing spectrum calculation for $PREFIX..."
$TURBO_SPECTRUM_COMMAND < $PREFIX.tddfpt_pp.in > $PREFIX.tddfpt_pp.out
$ECHO " done"
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