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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 cp.x to calculate Wannier functions and"
$ECHO "to perform dynamics with an external electric field."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="cp.x"
PSEUDO_LIST="H_US.van O_US.van"
$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
$ECHO " done"
# how to run executables
CP_COMMAND="$PARA_PREFIX $BIN_DIR/cp.x $PARA_POSTFIX"
$ECHO
$ECHO " running cp.x as: $CP_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/cp*
$ECHO " done"
cat > h2o.wannier.in << EOF
&CONTROL
calculation = "cp-wf",
restart_mode = "from_scratch",
nstep = 100,
iprint = 100,
isave = 100,
dt = 4.D0,
etot_conv_thr = 1.D-16,
ekin_conv_thr = 1.D-16,
prefix = "h2o_mol",
pseudo_dir = "$PSEUDO_DIR/",
outdir = "$TMP_DIR/",
/
&SYSTEM
ibrav = 1,
celldm(1) = 20.0,
nat = 3,
ntyp = 2,
ecutwfc = 25.D0,
nr1b = 10, nr2b = 10, nr3b = 10,
/
&ELECTRONS
emass = 350.D0,
emass_cutoff = 3.D0,
ortho_eps = 5.D-8,
ortho_max = 250,
electron_dynamics = "damp",
electron_damping = 0.15,
/
&IONS
ion_dynamics = "none",
/
&WANNIER
adapt = .true.,
nsteps = 10,
/
ATOMIC_SPECIES
O 16.D0 O_US.van
H 2.D0 H_US.van
ATOMIC_POSITIONS (bohr)
O 10.0000 10.0000 10.000
H 11.7325 9.6757 10.000
H 9.6757 11.7325 10.000
EOF
$ECHO " running the Wannier functions calculation...\c"
$CP_COMMAND < h2o.wannier.in > h2o.wannier.out
check_failure $?
$ECHO " Wannier functions spreads...\c">> h2o.wannier.out
$ECHO "">> h2o.wannier.out
tail -4 $TMP_DIR/h2o_mol.spr >> h2o.wannier.out
$ECHO " Wannier functions centers...\c">> h2o.wannier.out
$ECHO "">> h2o.wannier.out
tail -4 $TMP_DIR/h2o_mol.wfc >> h2o.wannier.out
$ECHO " done"
# calculation with an electric field
cat > h2o.efield.in << EOF
&CONTROL
calculation = "cp-wf",
restart_mode = "reset_counters",
ndw = 51
nstep = 200,
iprint = 100,
isave = 100,
dt = 6.D0,
prefix = "h2o_mol",
pseudo_dir = "$PSEUDO_DIR/",
outdir = "$TMP_DIR/",
/
&SYSTEM
ibrav = 1,
celldm(1) = 20.0,
nat = 3,
ntyp = 2,
ecutwfc = 25.D0,
nr1b = 10, nr2b = 10, nr3b = 10,
/
&ELECTRONS
emass = 350.D0,
emass_cutoff = 3.D0,
ortho_eps = 5.D-8,
ortho_max = 250,
electron_dynamics = "verlet",
/
&IONS
ion_dynamics = "verlet",
/
&WANNIER
wf_efield = .TRUE.,
wf_switch = .TRUE.,
sw_len = 100,
efz1 = 0.5D-2,
/
ATOMIC_SPECIES
O 16.D0 O_US.van
H 2.D0 H_US.van
ATOMIC_POSITIONS (bohr)
O 10.0000 10.0000 10.000
H 11.7325 9.6757 10.000
H 9.6757 11.7325 10.000
EOF
$ECHO " running the calculation with electric field...\c"
$CP_COMMAND < h2o.efield.in > h2o.efield.out
check_failure $?
$ECHO
$ECHO "$EXAMPLE_DIR: done"
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