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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 and pw2bgw.x toproduce files "
$ECHO "for usage by BerkeleyGW."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x pw2bgw.x"
PSEUDO_LIST="Si.bhs"
$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 $PARA_POSTFIX"
PW2BGW_COMMAND="$PARA_PREFIX $BIN_DIR/pw2bgw.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO " running pw2bgw.x as: $PW2BGW_COMMAND"
$ECHO
# self-consistent calculation
cat > si.scf.in << EOF
&control
prefix = 'si'
calculation = 'scf'
verbosity = 'high'
tstress = .true.
tprnfor = .true.
restart_mode='from_scratch',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav = 0
a = 5.43
nat = 2
ntyp = 1
nbnd = 33
ecutwfc = 45.0
occupations = 'smearing'
smearing = 'mp'
degauss = 0.01
/
&electrons
electron_maxstep = 100
conv_thr = 1.0d-10
mixing_mode = 'plain'
mixing_beta = 0.7
mixing_ndim = 8
diagonalization = 'david'
diago_david_ndim = 4
diago_full_acc = .true.
startingwfc = 'random'
/
CELL_PARAMETERS alat
0.000000000 0.500000000 0.500000000
0.500000000 0.000000000 0.500000000
0.500000000 0.500000000 0.000000000
ATOMIC_SPECIES
Si 28.086 Si.bhs
ATOMIC_POSITIONS crystal
Si -0.125000000 -0.125000000 -0.125000000
Si 0.125000000 0.125000000 0.125000000
K_POINTS automatic
8 8 8 0 0 0
EOF
$ECHO " running the scf calculation...\c"
$PW_COMMAND < si.scf.in > si.scf.out
check_failure $?
$ECHO " done"
# pw2bgw
cat > si.pw2bgw.in << EOF
&input_pw2bgw
prefix = 'si'
outdir='$TMP_DIR/'
real_or_complex = 1
wfng_flag = .true.
wfng_file = 'WFN'
wfng_kgrid = .true.
wfng_nk1 = 8
wfng_nk2 = 8
wfng_nk3 = 8
wfng_dk1 = 0.0
wfng_dk2 = 0.0
wfng_dk3 = 0.0
rhog_flag = .true.
rhog_file = 'RHO'
vxcg_flag = .true.
vxcg_file = 'VXC'
vxc0_flag = .true.
vxc0_file = 'vxc0.dat'
vxc_flag = .true.
vxc_file = 'vxc.dat'
vxc_integral = 'g'
vxc_diag_nmin = 1
vxc_diag_nmax = 33
vxc_offdiag_nmin = 0
vxc_offdiag_nmax = 0
vxc_zero_rho_core = .true.
vscg_flag = .true.
vscg_file = 'VSC'
vkbg_flag = .true.
vkbg_file = 'VKB'
/
EOF
$ECHO " running pw2bgw.x to save files for BerkeleyGW...\c"
$PW2BGW_COMMAND < si.pw2bgw.in > si.pw2bgw.out
check_failure $?
$ECHO " done"
mv $TMP_DIR/vxc* ./
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/si.* $TMP_DIR/???
$ECHO
$ECHO "$EXAMPLE_DIR: done"
|
