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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 produce a model hamiltonian in Wannier "
$ECHO "functions basis. The system under consideration is Nickel oxide"
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x wannier_ham.x"
PSEUDO_LIST="O.pz-rrkjus.UPF Ni.pz-nd-rrkjus.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 $PARA_POSTFIX"
HAM_COMMAND="$BIN_DIR/wannier_ham.x"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO " running wannier_ham.x as: $HAM_COMMAND"
$ECHO
# self-consistent calculation
cat > NiO.scf.in << EOF
&control
calculation = 'scf'
prefix='NiO',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/',
/
&system
ibrav=0, celldm(1)=7.92664836,
nat=2, ntyp=2,
ecutwfc = 45.0,
occupations='smearing',
degauss = 0.01
nbnd=11
/
&electrons
conv_thr = 1.0d-5
/
CELL_PARAMETERS alat
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
ATOMIC_SPECIES
Ni 1. Ni.pz-nd-rrkjus.UPF
O 1. O.pz-rrkjus.UPF
ATOMIC_POSITIONS crystal
Ni 0.00 0.00 0.00
O 0.50 0.50 0.50
K_POINTS automatic
4 4 4 0 0 0
EOF
$ECHO " running the scf calculation for NiO...\c"
$PW_COMMAND < NiO.scf.in > NiO.scf.out
check_failure $?
$ECHO " done"
# nscf calculation
cat > NiO.nscf.in << EOF
&control
calculation = 'nscf'
prefix='NiO',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/',
/
&system
ibrav=0, celldm(1)=7.92664836,
nat=2, ntyp=2,
ecutwfc = 45.0,
occupations='smearing',
degauss = 0.01
nosym = .true.
noinv = .true.
nbnd=11
/
&electrons
/
CELL_PARAMETERS alat
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
ATOMIC_SPECIES
Ni 1. Ni.pz-nd-rrkjus.UPF
O 1. O.pz-rrkjus.UPF
ATOMIC_POSITIONS crystal
Ni 0.00 0.00 0.00
O 0.50 0.50 0.50
K_POINTS automatic
12 12 12 0 0 0
EOF
$ECHO " running the nscf calculation for NiO...\c"
$PW_COMMAND < NiO.nscf.in > NiO.nscf.out
check_failure $?
$ECHO " done"
cat > wannier_hamilt.in << EOF
&inputpp
prefix='NiO'
outdir='$TMP_DIR/'
nwan = 8
/
WANNIER_AC
Wannier# 1 2 9
atom 1
d 1 1.0
Wannier# 2 2 9
atom 1
d 2 1.0
Wannier# 3 2 9
atom 1
d 3 1.0
Wannier# 4 2 9
atom 1
d 4 1.0
Wannier# 5 2 9
atom 1
d 5 1.0
Wannier# 6 2 9
atom 2
p 1 1.0
Wannier# 7 2 9
atom 2
p 2 1.0
Wannier# 8 2 9
atom 2
p 3 1.0
EOF
$ECHO " running the hamiltonian generation...\c"
$HAM_COMMAND < wannier_hamilt.in > wannier_hamilt.out
$ECHO " done"
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/NiO.*
$ECHO
$ECHO "$EXAMPLE_DIR : done"
|
