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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 LiCoO2 using DFT+U+V with ultrasoft pseudopotentials."
$ECHO
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x"
PSEUDO_LIST="Co.pbesol-spn-rrkjus_psl.0.3.1.UPF O.pbesol-n-rrkjus_psl.0.1.UPF Li.pbesol-s-rrkjus_psl.0.2.1.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
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
PREFIX='LiCoO2'
# self-consistent calculation
cat > $PREFIX.scf.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='$PREFIX'
pseudo_dir = '$PSEUDO_DIR/'
outdir='$TMP_DIR/'
verbosity='high'
/
&system
ibrav = 5,
celldm(1) = 9.3705,
celldm(4) = 0.83874,
nat = 4,
ntyp = 3,
ecutwfc = 50.0
ecutrho = 400.0
lda_plus_u = .true.,
lda_plus_u_kind = 2,
U_projection_type = 'ortho-atomic',
Hubbard_V(1,1,1) = 5.0
Hubbard_V(1,2,1) = 0.8
/
&electrons
conv_thr = 1.d-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Co 59.0 Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
O 16.0 O.pbesol-n-rrkjus_psl.0.1.UPF
Li 7.0 Li.pbesol-s-rrkjus_psl.0.2.1.UPF
ATOMIC_POSITIONS {crystal}
Co 0.0000000000 0.0000000000 0.0000000000
O 0.2604885000 0.2604885000 0.2604885000
O 0.7395115000 0.7395115000 0.7395115000
Li 0.5000000000 0.5000000000 0.5000000000
K_POINTS {automatic}
2 2 2 0 0 0
EOF
$ECHO " Running the SCF calculation for $PREFIX..."
$PW_COMMAND < $PREFIX.scf.in > $PREFIX.scf.out
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR: done"
|
