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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 PostProc codes to calculate the total"
$ECHO "and projected DOS, and to plot the Fermi Surface using XCrysDen."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x dos.x projwfc.x fs.x"
PSEUDO_LIST="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"
$ECHO "Aborting"
exit 1
fi
done
# check for gnuplot
GP_COMMAND=`which gnuplot 2>/dev/null`
if [ "$GP_COMMAND" = "" ]; then
$ECHO
$ECHO "gnuplot not in PATH"
$ECHO "Results will not be plotted"
fi
# 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 $PARA_POSTFIX"
DOS_COMMAND="$PARA_PREFIX $BIN_DIR/dos.x $PARA_POSTFIX"
PROJWFC_COMMAND="$PARA_PREFIX $BIN_DIR/projwfc.x $PARA_POSTFIX"
FS_COMMAND="$BIN_DIR/fs.x "
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO " running dos.x as: $DOS_COMMAND"
$ECHO " running projwfc.x as: $PROJWFC_COMMAND"
$ECHO " running gnuplot as: $GP_COMMAND"
$ECHO " running fs.x as: $FS_COMMAND"
$ECHO
# self-consistent calculation
cat > ni.scf.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
nspin = 2, starting_magnetization(1)=0.7,
ecutwfc = 24.0, ecutrho = 288.0,
occupations='smearing', smearing='mv', degauss=0.02
/
&electrons
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS alat
Ni 0.0 0.0 0.0
K_POINTS
60
0.0625000 0.0625000 0.0625000 1.00
0.0625000 0.0625000 0.1875000 3.00
0.0625000 0.0625000 0.3125000 3.00
0.0625000 0.0625000 0.4375000 3.00
0.0625000 0.0625000 0.5625000 3.00
0.0625000 0.0625000 0.6875000 3.00
0.0625000 0.0625000 0.8125000 3.00
0.0625000 0.0625000 0.9375000 3.00
0.0625000 0.1875000 0.1875000 3.00
0.0625000 0.1875000 0.3125000 6.00
0.0625000 0.1875000 0.4375000 6.00
0.0625000 0.1875000 0.5625000 6.00
0.0625000 0.1875000 0.6875000 6.00
0.0625000 0.1875000 0.8125000 6.00
0.0625000 0.1875000 0.9375000 6.00
0.0625000 0.3125000 0.3125000 3.00
0.0625000 0.3125000 0.4375000 6.00
0.0625000 0.3125000 0.5625000 6.00
0.0625000 0.3125000 0.6875000 6.00
0.0625000 0.3125000 0.8125000 6.00
0.0625000 0.3125000 0.9375000 6.00
0.0625000 0.4375000 0.4375000 3.00
0.0625000 0.4375000 0.5625000 6.00
0.0625000 0.4375000 0.6875000 6.00
0.0625000 0.4375000 0.8125000 6.00
0.0625000 0.4375000 0.9375000 6.00
0.0625000 0.5625000 0.5625000 3.00
0.0625000 0.5625000 0.6875000 6.00
0.0625000 0.5625000 0.8125000 6.00
0.0625000 0.6875000 0.6875000 3.00
0.0625000 0.6875000 0.8125000 6.00
0.0625000 0.8125000 0.8125000 3.00
0.1875000 0.1875000 0.1875000 1.00
0.1875000 0.1875000 0.3125000 3.00
0.1875000 0.1875000 0.4375000 3.00
0.1875000 0.1875000 0.5625000 3.00
0.1875000 0.1875000 0.6875000 3.00
0.1875000 0.1875000 0.8125000 3.00
0.1875000 0.3125000 0.3125000 3.00
0.1875000 0.3125000 0.4375000 6.00
0.1875000 0.3125000 0.5625000 6.00
0.1875000 0.3125000 0.6875000 6.00
0.1875000 0.3125000 0.8125000 6.00
0.1875000 0.4375000 0.4375000 3.00
0.1875000 0.4375000 0.5625000 6.00
0.1875000 0.4375000 0.6875000 6.00
0.1875000 0.4375000 0.8125000 6.00
0.1875000 0.5625000 0.5625000 3.00
0.1875000 0.5625000 0.6875000 6.00
0.1875000 0.6875000 0.6875000 3.00
0.3125000 0.3125000 0.3125000 1.00
0.3125000 0.3125000 0.4375000 3.00
0.3125000 0.3125000 0.5625000 3.00
0.3125000 0.3125000 0.6875000 3.00
0.3125000 0.4375000 0.4375000 3.00
0.3125000 0.4375000 0.5625000 6.00
0.3125000 0.4375000 0.6875000 6.00
0.3125000 0.5625000 0.5625000 3.00
0.4375000 0.4375000 0.4375000 1.00
0.4375000 0.4375000 0.5625000 3.00
EOF
$ECHO " running the scf calculation for Ni...\c"
$PW_COMMAND < ni.scf.in > ni.scf.out
check_failure $?
$ECHO " done"
# DOS calculation for Ni
cat > ni.dos.in << EOF
&control
calculation='nscf'
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
nspin = 2, starting_magnetization(1)=0.7,
ecutwfc = 24.0, ecutrho = 288.0, nbnd=8,
occupations='tetrahedra'
/
&electrons
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS alat
Ni 0.0 0.0 0.0
K_POINTS {automatic}
12 12 12 0 0 0
EOF
cat > ni.dos2.in << EOF
&dos
outdir='$TMP_DIR/'
prefix='ni'
fildos='ni.dos',
Emin=5.0, Emax=25.0, DeltaE=0.1
/
EOF
$ECHO " running DOS calculation for Ni...\c"
$PW_COMMAND < ni.dos.in > ni.dos.out
check_failure $?
$DOS_COMMAND < ni.dos2.in > ni.dos2.out
check_failure $?
$ECHO " done"
cat > ni.pdos.in << EOF
&projwfc
outdir='$TMP_DIR/'
prefix='ni'
Emin=5.0, Emax=25.0, DeltaE=0.1
ngauss=1, degauss=0.02
/
EOF
$ECHO " running PDOS calculation for Ni...\c"
$PROJWFC_COMMAND < ni.pdos.in > ni.pdos.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO " Fermi Surface plot Spin-Polarized case..."
# self-consistent calculation - Spin-Polarized (SP) case
cat > ni.scf_SP.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
ecutwfc = 24.0, ecutrho = 288.0,
occupations='smearing',
smearing='mv',
degauss=0.02
nspin=2,
starting_magnetization(1)=0.8
/
&electrons
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS alat
Ni 0.0 0.0 0.0
K_POINTS {automatic}
8 8 8 0 0 0
EOF
$ECHO " running the scf calculation spin-polarization ... \c"
$PW_COMMAND < ni.scf_SP.in > ni.scf0.SP.out
check_failure $?
$ECHO " done"
cat > ni.fs_SP.in << EOF
&control
calculation='nscf'
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=2,
celldm(1) =6.48,
nat=1,
ntyp=1,
ecutwfc = 24.0,
ecutrho = 288.0,
nbnd=8
nspin=2,
starting_magnetization(1)=0.8
occupations='tetrahedra'
/
&electrons
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS alat
Ni 0.0 0.0 0.0
K_POINTS {automatic}
16 16 16 0 0 0
EOF
$ECHO " running the Fermi Surface calculation ... \c"
$PW_COMMAND < ni.fs_SP.in > ni.fs_SP.out
check_failure $?
$ECHO " done"
cat > FS.in <<EOF
&fermi
outdir='$TMP_DIR/'
prefix='ni'
/
EOF
$FS_COMMAND < FS.in > FS.out
check_failure $?
$ECHO
$ECHO " Use 'xcrysden --bxsf results/ni_fsXX.bxsf', XX=up,dw to plot the Fermi Surface\c"
$ECHO " done"
##################
$ECHO
$ECHO " Fermi Surface plot Non-Spin-Polarized (NSP) case..."
# self-consistent calculation - Non-Spin-Polarised case
cat > ni.scf_NSP.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
ecutwfc = 24.0, ecutrho = 288.0,
occupations='smearing',
smearing='mv',
degauss=0.02
/
&electrons
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS alat
Ni 0.0 0.0 0.0
K_POINTS {automatic}
8 8 8 0 0 0
EOF
$ECHO " running the scf calculation non spin-polarized case ... \c"
$PW_COMMAND < ni.scf_NSP.in > ni.scf0.NSP.out
check_failure $?
$ECHO " done"
cat > ni.fs_NSP.in << EOF
&control
calculation='nscf'
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=2,
celldm(1) =6.48,
nat=1,
ntyp=1,
ecutwfc = 24.0,
ecutrho = 288.0,
nbnd=8
occupations='tetrahedra'
/
&electrons
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS alat
Ni 0.0 0.0 0.0
K_POINTS automatic
16 16 16 0 0 0
EOF
$ECHO " running the Fermi Surface calculation ... \c"
$PW_COMMAND < ni.fs_NSP.in > ni.fs_NSP.out
check_failure $?
$ECHO " done"
cat > FS.in <<EOF
&fermi
outdir='$TMP_DIR/'
prefix='ni'
/
EOF
$FS_COMMAND < FS.in > FS.out
check_failure $?
$ECHO
$ECHO " Use 'xcrysden --bxsf results/ni_fs.bxsf' to plot the Fermi Surface\c"
$ECHO " done"
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/ni.*
$ECHO
$ECHO "$EXAMPLE_DIR: done"
|
