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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 to calculate the total energy"
$ECHO "of graphite including van der Waal Grimme D3 semi-empirical correction"
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x"
PSEUDO_LIST="C.pbe-n-rrkjus_psl.0.1.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
$ECHO
$ECHO " running PBE Grimme D3 calculation for graphite\c"
$ECHO
# self-consistent calculation
cat > graphite_d3.in << EOF
&control
calculation='scf',
restart_mode='from_scratch',
prefix='graphite'
pseudo_dir = '$PSEUDO_DIR',
outdir='$TMP_DIR'
/
&system
ibrav = 0,
celldm(1) =4.66,
nat= 4,
ntyp= 1,
vdw_corr = 'dft-d3',
ecutwfc = 37
ecutrho = 318
/
&electrons
conv_thr =1.0d-8
/
&ions
/
CELL_PARAMETERS alat
1.0 0.0 0.0
-0.5 0.8660254037844386 0.0
0.0 0.0 3.60
ATOMIC_SPECIES
C 12.011 C.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS crystal
C 0.00000 1.00000 0.75000
C 0.66667 0.33333 0.75000
C 0.00000 1.00000 0.25000
C 0.33333 0.66667 0.25000
K_POINTS AUTOMATIC
3 3 3 1 1 1
EOF
$ECHO " running the scf calculation for graphite and Grimme D3 \c"
$PW_COMMAND < graphite_d3.in > graphite_d3.out
$ECHO " done"
grep -e ! graphite_d3.out | tail -1
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/graphite*
$ECHO " done"
$ECHO
$ECHO " running PBE Grimme D2 (london) calculation for graphite \c"
$ECHO
# self-consistent calculation
cat > graphite_d2.in << EOF
&control
calculation='scf',
restart_mode='from_scratch',
prefix='graphite'
pseudo_dir = '$PSEUDO_DIR',
outdir='$TMP_DIR'
/
&system
ibrav = 0,
celldm(1) =4.66,
nat= 4,
ntyp= 1,
vdw_corr = 'dft-d',
ecutwfc = 37
ecutrho = 318
/
&electrons
conv_thr =1.0d-8
/
&ions
/
CELL_PARAMETERS alat
1.0 0.0 0.0
-0.5 0.8660254037844386 0.0
0.0 0.0 3.60
ATOMIC_SPECIES
C 12.011 C.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS crystal
C 0.00000 1.00000 0.75000
C 0.66667 0.33333 0.75000
C 0.00000 1.00000 0.25000
C 0.33333 0.66667 0.25000
K_POINTS AUTOMATIC
3 3 3 1 1 1
EOF
$ECHO " running the scf calculation for graphite Grimme D2\c"
$PW_COMMAND < graphite_d2.in > graphite_d2.out
$ECHO " done"
grep -e ! graphite_d2.out | tail -1
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/graphite*
$ECHO " done"
$ECHO "$EXAMPLE_DIR : done"
|
