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|
#!/bin/sh
###
### Initial file from QE modified by
### G. Stenuit (06/08/2009)
###
# 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 projwfc.x to compute"
$ECHO "the orbital decomposition of the total DOS from GWA energies"
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x projwfc.x"
PSEUDO_LIST="C.pz-vbc.UPF H.pz-vbc.UPF"
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
$ECHO
$ECHO " checking that needed directories and files exist...\c"
# check for directories
for DIR in "$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 "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
$ECHO "Aborting"
exit 1
fi
done
$ECHO " done"
# check if bands.dat exist !
if test ! -r ../../example01/results/ch4-bands.dat ; then
$ECHO
$ECHO "ERROR: ../../example01/results/bands.dat not existent or not readable"
$ECHO "Please run example01 FIRST !!"
$ECHO "Aborting"
exit 1
fi
$ECHO " done"
# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
PROJWFC_COMMAND="$PARA_PREFIX $BIN_DIR/projwfc.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO " running projwfc.x as: $PROJWFC_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/pwscf*
$ECHO " done"
# self-consistent calculation at Gamma
cat > methane_scf.in << EOF
&control
calculation = 'scf',
restart_mode='from_scratch',
prefix='ch4',
tprnfor = .true.,
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav= 1,
celldm(1) =15.0,
nat=5,
ntyp= 2,
ecutwfc =40.0,
/
&electrons
diagonalization='cg'
mixing_beta = 0.5,
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
H 1.0 H.pz-vbc.UPF
C 12.0 C.pz-vbc.UPF
ATOMIC_POSITIONS {bohr}
H 1.198204546 1.198204546 1.198204546
H -1.198204546 -1.198204546 1.198204546
H 1.198204546 -1.198204546 -1.198204546
H -1.198204546 1.198204546 -1.198204546
C 0.000000000 0.000000000 0.000000000
EOF
$ECHO " running the scf calculation for methane molecule...\c"
$PW_COMMAND < methane_scf.in > methane_scf.out
check_failure $?
$ECHO " done"
# non self-consistent calculation at Gamma
cat > methane_nscf.in << EOF
&control
calculation = 'nscf',
restart_mode='from_scratch',
prefix='ch4',
tprnfor = .true.,
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav= 1,
celldm(1) =15.0,
nat=5,
ntyp= 2,
ecutwfc =40.0,
nbnd=5
/
&electrons
diagonalization='cg'
mixing_beta = 0.5,
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
H 1.0 H.pz-vbc.UPF
C 12.0 C.pz-vbc.UPF
ATOMIC_POSITIONS {bohr}
H 1.198204546 1.198204546 1.198204546
H -1.198204546 -1.198204546 1.198204546
H 1.198204546 -1.198204546 -1.198204546
H -1.198204546 1.198204546 -1.198204546
C 0.000000000 0.000000000 0.000000000
EOF
$ECHO " running the non scf calculation for methane molecule...\c"
$PW_COMMAND < methane_nscf.in > methane_nscf.out
check_failure $?
$ECHO " done"
# copy the bands.dat file from example01
$ECHO "Copy the bands.dat file generated in example01 ...\c"
cp ../../example01/results/ch4-bands.dat bands.dat
# projwfc calculation at Gamma
cat > methane.pdos_pp.in << EOF
&projwfc
outdir='$TMP_DIR/'
prefix='ch4'
lgww=.true.
Emin=-30.0, Emax=5.0, DeltaE=0.05,
ngauss=0, degauss=0.01559
/
EOF
$ECHO " running the projwfc calculation at Gamma for C6H6...\c"
$PROJWFC_COMMAND < methane.pdos_pp.in > methane.pdos_pp.out
check_failure $?
$ECHO " done"
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/pwscf*
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR: done"
|
