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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_davidson.x, and pp.x"
$ECHO "to calculate the response charge density of the H2O molecule"
$ECHO "at a specific frequency of the excitation"
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x turbo_davidson.x pp.x"
PSEUDO_LIST="H.pz-vbc.UPF O.pz-mt.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 $PARA_POSTFIX"
TURBO_DAVIDSON_COMMAND="$PARA_PREFIX $BIN_DIR/turbo_davidson.x $PARA_POSTFIX"
PP_COMMAND="$PARA_PREFIX $BIN_DIR/pp.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO " running turbo_davidson.x as: $TURBO_DAVIDSON_COMMAND"
$ECHO " running pp.x as: $PP_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
PREFIX='H2O'
# self-consistent calculation
cat > $PREFIX.scf.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='$PREFIX'
pseudo_dir = '$PSEUDO_DIR/'
outdir='$TMP_DIR/'
wf_collect = .true.
/
&system
ibrav = 1,
celldm(1) = 20,
nat = 3,
ntyp = 2,
ecutwfc = 25,
nbnd = 20
/
&electrons
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
H 1.008 H.pz-vbc.UPF
O 15.999 O.pz-mt.UPF
ATOMIC_POSITIONS {angstrom}
H 6.1301 6.0986 5.35585
H 4.5815 6.0986 5.35585
O 5.3558 5.4919 5.35585
K_POINTS {gamma}
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 = .false.
/
&lr_dav
lplot_drho = .true.
num_eign = 5,
num_init = 10,
num_basis_max = 40,
residue_conv_thr = 1.0D-4,
start = 0.4,
finish = 1.5,
step = 2.0D-4,
broadening = 0.005,
reference = 0.5,
p_nbnd_occ = 4,
p_nbnd_virt = 5,
poor_of_ram = .false.
poor_of_ram2 = .false.
/
EOF
$ECHO " Running the TDDFPT calculation for $PREFIX..."
$TURBO_DAVIDSON_COMMAND < $PREFIX.tddfpt.in > $PREFIX.tddfpt.out
$ECHO " done"
# Produce the file with the response charge density
# which can be visualized
cat > $PREFIX.pp.in << EOF
&inputpp
/
&plot
nfile = 1,
iflag = 3,
filepp(1) = "$TMP_DIR/drho-of-eign-1",
fileout = "drho-of-eign-1.cube",
output_format = 6,
nx = 70, ny = 70, nz = 20
/
EOF
$ECHO " Running the PP calculation for $PREFIX..."
$PP_COMMAND < $PREFIX.pp.in > $PREFIX.pp.out
$ECHO " done"
|
