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|
#!/bin/sh
###############################################################################
##
## HIGH VERBOSITY EXAMPLE
##
###############################################################################
# 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 pmw.x to generate better projectors for
$ECHO LDA+U calculation on FeO. Read file README for more details"
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x pmw.x"
PSEUDO_LIST="O.pz-rrkjus.UPF Fe.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"
$ECHO "Aborting"
exit 1
fi
done
# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
PMW_COMMAND="$PARA_PREFIX $BIN_DIR/pmw.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO " running pmw.x as: $PMW_COMMAND"
$ECHO
# self-consistent calculation with standard LDA
cat > feo_LDA.in << EOF
FeO Wustite in LDA
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='feo_af',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
tprnfor = .true., tstress=.true.
/
&system
ibrav= 0, celldm(1)=8.19, nat= 4, ntyp= 3,
ecutwfc = 30.0, ecutrho = 240.0, nbnd=20,
starting_magnetization(1)= 0.0,
starting_magnetization(2)= 0.5,
starting_magnetization(3)=-0.5,
occupations='smearing', smearing='mv', degauss=0.01,
nspin=2,
lda_plus_u=.true. Hubbard_U(2)=1.d-8, Hubbard_U(3)=1.d-8,
/
&electrons
mixing_mode = 'plain'
mixing_beta = 0.3
conv_thr = 1.0d-6
mixing_fixed_ns = 0
/
CELL_PARAMETERS alat
0.50 0.50 1.00
0.50 1.00 0.50
1.00 0.50 0.50
ATOMIC_SPECIES
O1 1. O.pz-rrkjus.UPF
Fe1 1. Fe.pz-nd-rrkjus.UPF
Fe2 1. Fe.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
O1 0.25 0.25 0.25
O1 0.75 0.75 0.75
Fe1 0.0 0.0 0.0
Fe2 0.5 0.5 0.5
K_POINTS {automatic}
2 2 2 0 0 0
EOF
$ECHO " 1) running scf for FeO in LDA ...\c"
$PW_COMMAND < feo_LDA.in > feo_LDA.out
check_failure $?
$ECHO " done"
# build projected-Wannier functions for Fe 3d states
$ECHO " 2) running poormanwannier post-processing to build Wannier projectors ...\c"
cat > pmw.in << EOF
&inputpp
outdir='$TMP_DIR/',
prefix='feo_af',
first_band=9, last_band=20,
/
EOF
$PMW_COMMAND < pmw.in > pmw.out
check_failure $?
$ECHO " done"
# self-consistent calculation with user defined ns + Wannier
cat > feo_wannier.in << EOF
FeO Wustite whithin LDA+U with user defined ns + Wannier
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='feo_af',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav= 0, celldm(1)=8.19, nat= 4, ntyp= 3,
ecutwfc = 30.0, ecutrho = 240.0, nbnd=20,
starting_magnetization(1)= 0.0,
starting_magnetization(2)= 0.5,
starting_magnetization(3)=-0.5,
occupations='smearing', smearing='mv', degauss=0.01,
nspin=2,
lda_plus_u=.true., Hubbard_U(2)=4.3, Hubbard_U(3)=4.3,
U_projection_type='file'
starting_ns_eigenvalue(3,2,2) = 1.d0
starting_ns_eigenvalue(3,1,3) = 1.d0
/
&electrons
mixing_mode = 'plain'
mixing_beta = 0.3
conv_thr = 1.0d-6
mixing_fixed_ns = 0
/
CELL_PARAMETERS alat
0.50 0.50 1.00
0.50 1.00 0.50
1.00 0.50 0.50
ATOMIC_SPECIES
O1 1. O.pz-rrkjus.UPF
Fe1 1. Fe.pz-nd-rrkjus.UPF
Fe2 1. Fe.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
O1 0.25 0.25 0.25
O1 0.75 0.75 0.75
Fe1 0.0 0.0 0.0
Fe2 0.5 0.5 0.5
K_POINTS {automatic}
2 2 2 0 0 0
EOF
$ECHO " 3) running scf for FeO in LDA+U using Wannier projectors...\c"
$PW_COMMAND < feo_wannier.in > feo_wannier.out
check_failure $?
$ECHO " done"
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/feo_af.*
$ECHO
$ECHO "$EXAMPLE_DIR : done"
|
