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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 pw4gww.x gww. x to calculate"
$ECHO "the GW QP levels of CH4"
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x pw4gww.x gww.x"
PSEUDO_LIST="C.pz-vbc.UPF H.pz-vbc.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"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO
PW4GWW_COMMAND="$PARA_PREFIX $BIN_DIR/pw4gww.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw4gww.x as: $PW4GWW_COMMAND"
$ECHO
GWW_COMMAND="$PARA_PREFIX $BIN_DIR/gww.x $PARA_POSTFIX"
$ECHO
$ECHO " running gww.x as: $GWW_COMMAND"
$ECHO
# self-consistent calculation
cat > methane_scf.in << EOF
&control
calculation = 'scf',
restart_mode='from_scratch',
prefix='ch4',
tprnfor = .true.,
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav= 1,
celldm(1) =15.0,
nat=5,
ntyp= 2,
ecutwfc =40.0,
nbnd=5
/
&electrons
diagonalization='cg'
mixing_beta = 0.5,
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
H 1.0 H.pz-vbc.UPF
C 12.0 C.pz-vbc.UPF
ATOMIC_POSITIONS {bohr}
H 1.198204546 1.198204546 1.198204546
H -1.198204546 -1.198204546 1.198204546
H 1.198204546 -1.198204546 -1.198204546
H -1.198204546 1.198204546 -1.198204546
C 0.000000000 0.000000000 0.000000000
K_POINTS {gamma}
EOF
$ECHO " running the scf calculation for methane...\c"
$PW_COMMAND < methane_scf.in > methane_scf.out
check_failure $?
$ECHO " done"
#
cat > methane_pw4gww.in << EOF
&inputpw4gww
prefix='ch4'
num_nbndv(1)=4
num_nbnds=5
l_truncated_coulomb=.true.
truncation_radius=7.5d0
numw_prod=50
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
EOF
$ECHO " running the pw4gww calculation for methane...\c"
$PW4GWW_COMMAND < methane_pw4gww.in > methane_pw4gww.out
check_failure $?
$ECHO " done"
#
cat > methane_gww.in << EOF
&inputgww
ggwin%prefix='ch4'
ggwin%max_i=5,
ggwin%i_min=1
ggwin%i_max=5
ggwin%omega=20
ggwin%n=118,
ggwin%tau=11.8
ggwin%grid_freq=5
ggwin%second_grid_i=3
ggwin%second_grid_n=10
ggwin%omega_fit=20
ggwin%n_grid_fit=240
ggwin%n_fit=120,
ggwin%n_multipoles=2
ggwin%l_truncated_coulomb=.true.
ggwin%outdir='$TMP_DIR'
/
EOF
$ECHO " running the gww calculation for methane...\c"
$GWW_COMMAND < methane_gww.in > methane_gww.out
check_failure $?
$ECHO " done"
#copy self_energy files
$ECHO "copying self-energy files..\c"
cp $TMP_DIR/ch4-im_on_im* .
cp $TMP_DIR/ch4-re_on_im* .
cp $TMP_DIR/ch4-bands.dat .
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/ch4*
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR : done"
|
