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quantum-espresso/PP/examples/projected_bands_example/run_example

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#!/bin/sh
# run from directory where this script is
cd `dirname $0`
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 and visualize"
$ECHO "projected (\"fat\") bands."
$ECHO "In all cases shown, pw.x \"scf\" and \"bands\" calculations are performed"
$ECHO "followed by a projwfc.x execution."
$ECHO "To represent the results, different possibilities are exemplified:"
$ECHO " - plotting k-resolved DOS as a color map: Ni, spin-polarized;"
$ECHO " - using the codes bands.x plotband.x : Pt with spin-orbit;"
$ECHO " - extracting projections written in stdout by projwfc.x: 2D Si (silicene)."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x dos.x projwfc.x bands.x plotband.x"
PSEUDO_LIST="Ni.pz-nd-rrkjus.UPF Pt.rel-pz-n-rrkjus.UPF Si.pz-vbc.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 $PARA_POSTFIX"
PROJWFC_COMMAND="$PARA_PREFIX $BIN_DIR/projwfc.x $PARA_POSTFIX"
BANDS_COMMAND="$PARA_PREFIX $BIN_DIR/bands.x $PARA_POSTFIX"
PLOTBAND_COMMAND="$BIN_DIR/plotband.x"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO " running projwfc.x as: $PROJWFC_COMMAND"
$ECHO " running bands.x as: $BANDS_COMMAND"
$ECHO " running gnuplot as: $GP_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 $?
$ECHO " done"
# band structure calculation along Delta and Sigma lines
cat > ni.band.in << EOF
&control
calculation='bands'
restart_mode='from_scratch',
prefix='ni',
pseudo_dir = '$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
97
1.000000000 0.000000000 0.000000000 1
0.975000000 0.000000000 0.000000000 2
0.950000000 0.000000000 0.000000000 3
0.925000000 0.000000000 0.000000000 4
0.900000000 0.000000000 0.000000000 5
0.875000000 0.000000000 0.000000000 6
0.850000000 0.000000000 0.000000000 7
0.825000000 0.000000000 0.000000000 8
0.800000000 0.000000000 0.000000000 9
0.775000000 0.000000000 0.000000000 10
0.750000000 0.000000000 0.000000000 11
0.725000000 0.000000000 0.000000000 12
0.700000000 0.000000000 0.000000000 13
0.675000000 0.000000000 0.000000000 14
0.650000000 0.000000000 0.000000000 15
0.625000000 0.000000000 0.000000000 16
0.600000000 0.000000000 0.000000000 17
0.575000000 0.000000000 0.000000000 18
0.550000000 0.000000000 0.000000000 19
0.525000000 0.000000000 0.000000000 20
0.500000000 0.000000000 0.000000000 21
0.475000000 0.000000000 0.000000000 22
0.450000000 0.000000000 0.000000000 23
0.425000000 0.000000000 0.000000000 24
0.400000000 0.000000000 0.000000000 25
0.375000000 0.000000000 0.000000000 26
0.350000000 0.000000000 0.000000000 27
0.325000000 0.000000000 0.000000000 28
0.300000000 0.000000000 0.000000000 29
0.275000000 0.000000000 0.000000000 30
0.250000000 0.000000000 0.000000000 31
0.225000000 0.000000000 0.000000000 32
0.200000000 0.000000000 0.000000000 33
0.175000000 0.000000000 0.000000000 34
0.150000000 0.000000000 0.000000000 35
0.125000000 0.000000000 0.000000000 36
0.100000000 0.000000000 0.000000000 37
0.075000000 0.000000000 0.000000000 38
0.050000000 0.000000000 0.000000000 39
0.025000000 0.000000000 0.000000000 40
0.000000000 0.000000000 0.000000000 41
0.017857142 0.017857142 0.000000000 42
0.035714285 0.035714285 0.000000000 43
0.053571428 0.053571428 0.000000000 44
0.071428571 0.071428571 0.000000000 45
0.089285714 0.089285714 0.000000000 46
0.107142857 0.107142857 0.000000000 47
0.125000000 0.125000000 0.000000000 48
0.142857142 0.142857142 0.000000000 49
0.160714285 0.160714285 0.000000000 50
0.178571428 0.178571428 0.000000000 51
0.196428571 0.196428571 0.000000000 52
0.214285714 0.214285714 0.000000000 53
0.232142857 0.232142857 0.000000000 54
0.250000000 0.250000000 0.000000000 55
0.267857142 0.267857142 0.000000000 56
0.285714285 0.285714285 0.000000000 57
0.303571428 0.303571428 0.000000000 58
0.321428571 0.321428571 0.000000000 59
0.339285714 0.339285714 0.000000000 60
0.357142857 0.357142857 0.000000000 61
0.375000000 0.375000000 0.000000000 62
0.392857142 0.392857142 0.000000000 63
0.410714285 0.410714285 0.000000000 64
0.428571428 0.428571428 0.000000000 65
0.446428571 0.446428571 0.000000000 66
0.464285714 0.464285714 0.000000000 67
0.482142857 0.482142857 0.000000000 68
0.500000000 0.500000000 0.000000000 69
0.517857142 0.517857142 0.000000000 70
0.535714285 0.535714285 0.000000000 71
0.553571428 0.553571428 0.000000000 72
0.571428571 0.571428571 0.000000000 73
0.589285714 0.589285714 0.000000000 74
0.607142857 0.607142857 0.000000000 75
0.625000000 0.625000000 0.000000000 76
0.642857142 0.642857142 0.000000000 77
0.660714285 0.660714285 0.000000000 78
0.678571428 0.678571428 0.000000000 79
0.696428571 0.696428571 0.000000000 80
0.714285714 0.714285714 0.000000000 81
0.732142857 0.732142857 0.000000000 82
0.750000000 0.750000000 0.000000000 83
0.767857142 0.767857142 0.000000000 84
0.785714285 0.785714285 0.000000000 85
0.803571428 0.803571428 0.000000000 86
0.821428571 0.821428571 0.000000000 87
0.839285714 0.839285714 0.000000000 88
0.857142857 0.857142857 0.000000000 89
0.875000000 0.875000000 0.000000000 90
0.892857142 0.892857142 0.000000000 91
0.910714285 0.910714285 0.000000000 92
0.928571428 0.928571428 0.000000000 93
0.946428571 0.946428571 0.000000000 94
0.964285714 0.964285714 0.000000000 95
0.982142857 0.982142857 0.000000000 96
1.000000000 1.000000000 0.000000000 97
EOF
$ECHO " running the band-structure calculation for Ni...\c"
$PW_COMMAND < ni.band.in > ni.band.out
check_failure $?
$ECHO " done"
# K-resolved PDOS calculation along Delta and Sigma lines computed above
cat > ni.kpdos.in << EOF
&projwfc
outdir='$TMP_DIR/'
prefix='ni'
ngauss=0, degauss=0.036748
DeltaE=0.01
kresolveddos=.true.
filpdos='ni.k'
/
EOF
$ECHO " running k-resolved PDOS calculation for Ni...\c"
$PROJWFC_COMMAND < ni.kpdos.in > ni.kpdos.out
check_failure $?
$ECHO " done"
#
# if gnuplot was found, the results are plotted
#
if [ "$GP_COMMAND" = "" ]; then
break
else
cat > ni.gnuplot <<EOF
#!$GP_COMMAND
#
set term png enh size 1000,500
set pm3d
set view 0,0
#
f(z)=z**(0.7) # tune image contrast
ef=15.2874
#
unset xtics
set xtics out nomirror ("X" 1,"Gamma" 41,"K" 83, "X" 97)
set xra[1:97]
set label 1 "E-E_F(eV)" at 98,2.5
set ytics out nomirror
set yra [-10.9:20.9]
unset ztics
unset key
unset colorbox
#
set out 'ni.kpdos_up.png'
set origin 0,0
set size 1,1
set multiplot
dx=.1 ; dy=.30 # reduce margins
set title offset 0,-7
set size 1./3+1.4*dx,1.+2*dy
set origin 0./3-dx,0-dy
set title "Total DOS"
splot 'ni.k.pdos_tot' u 1:(\$2-ef):(f(\$3)) w pm3d
set origin 1./3-dx,0-dy
set title "s-DOS"
splot 'ni.k.pdos_atm#1(Ni)_wfc#1(s)' u 1:(\$2-ef):(f(\$3)) w pm3d
set origin 2./3-dx,0-dy
set title "d-DOS"
splot 'ni.k.pdos_atm#1(Ni)_wfc#2(d)' u 1:(\$2-ef):(f(\$3)) w pm3d
unset multiplot
#
set out 'ni.kpdos_dw.png'
set origin 0,0
set size 1,1
set multiplot
dx=.1 ; dy=.30 # reduce margins
set title offset 0,-7
set size 1./3+1.4*dx,1.+2*dy
set origin 0./3-dx,0-dy
set title "Total DOS"
splot 'ni.k.pdos_tot' u 1:(\$2-ef):(f(\$4)) w pm3d
set origin 1./3-dx,0-dy
set title "s-DOS"
splot 'ni.k.pdos_atm#1(Ni)_wfc#1(s)' u 1:(\$2-ef):(f(\$4)) w pm3d
set origin 2./3-dx,0-dy
set title "d-DOS"
splot 'ni.k.pdos_atm#1(Ni)_wfc#2(d)' u 1:(\$2-ef):(f(\$4)) w pm3d
unset multiplot
#
EOF
$ECHO
$ECHO " plotting k-resolved DOS ...\c"
$GP_COMMAND < ni.gnuplot
$ECHO " done"
fi
################################################################################
# self-consistent calculation
cat > pt.scf.in << EOF
Pt
Pt
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='Pt',
tprnfor = .true.,
tstress =.true.,
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav= 2, celldm(1) =7.42, nat= 1, ntyp= 1,
lspinorb=.true.,
noncolin=.true.,
starting_magnetization=0.0,
occupations='smearing',
smearing = 'marzari-vanderbilt'
degauss=0.02,
ecutwfc =30.0,
ecutrho =250.0,
/
&electrons
mixing_beta = 0.7,
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Pt 0.0 Pt.rel-pz-n-rrkjus.UPF
ATOMIC_POSITIONS alat
Pt 0.0000000 0.00000000 0.0
K_POINTS AUTOMATIC
4 4 4 1 1 1
EOF
$ECHO " running the scf calculation for Pt with spin-orbit coupling...\c"
$PW_COMMAND < pt.scf.in > pt.scf.out
check_failure $?
$ECHO " done"
# band structure calculation along Delta and Sigma lines
cat > pt.band.in << EOF
Pt
Pt
&control
calculation = 'bands'
restart_mode='from_scratch',
prefix='Pt',
tprnfor = .true.
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav= 2, celldm(1) =7.42, nat= 1, ntyp= 1,
lspinorb=.true.,
noncolin=.true.,
starting_magnetization=0.0,
occupations='smearing',
smearing = 'marzari-vanderbilt'
degauss=0.02,
ecutwfc =30.0,
ecutrho =250.0,
/
&electrons
mixing_beta = 0.7,
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Pt 0.0 Pt.rel-pz-n-rrkjus.UPF
ATOMIC_POSITIONS alat
Pt 0.0000000 0.00000000 0.0
K_POINTS
97
1.000000000 0.000000000 0.000000000 1
0.975000000 0.000000000 0.000000000 2
0.950000000 0.000000000 0.000000000 3
0.925000000 0.000000000 0.000000000 4
0.900000000 0.000000000 0.000000000 5
0.875000000 0.000000000 0.000000000 6
0.850000000 0.000000000 0.000000000 7
0.825000000 0.000000000 0.000000000 8
0.800000000 0.000000000 0.000000000 9
0.775000000 0.000000000 0.000000000 10
0.750000000 0.000000000 0.000000000 11
0.725000000 0.000000000 0.000000000 12
0.700000000 0.000000000 0.000000000 13
0.675000000 0.000000000 0.000000000 14
0.650000000 0.000000000 0.000000000 15
0.625000000 0.000000000 0.000000000 16
0.600000000 0.000000000 0.000000000 17
0.575000000 0.000000000 0.000000000 18
0.550000000 0.000000000 0.000000000 19
0.525000000 0.000000000 0.000000000 20
0.500000000 0.000000000 0.000000000 21
0.475000000 0.000000000 0.000000000 22
0.450000000 0.000000000 0.000000000 23
0.425000000 0.000000000 0.000000000 24
0.400000000 0.000000000 0.000000000 25
0.375000000 0.000000000 0.000000000 26
0.350000000 0.000000000 0.000000000 27
0.325000000 0.000000000 0.000000000 28
0.300000000 0.000000000 0.000000000 29
0.275000000 0.000000000 0.000000000 30
0.250000000 0.000000000 0.000000000 31
0.225000000 0.000000000 0.000000000 32
0.200000000 0.000000000 0.000000000 33
0.175000000 0.000000000 0.000000000 34
0.150000000 0.000000000 0.000000000 35
0.125000000 0.000000000 0.000000000 36
0.100000000 0.000000000 0.000000000 37
0.075000000 0.000000000 0.000000000 38
0.050000000 0.000000000 0.000000000 39
0.025000000 0.000000000 0.000000000 40
0.000000000 0.000000000 0.000000000 41
0.017857142 0.017857142 0.000000000 42
0.035714285 0.035714285 0.000000000 43
0.053571428 0.053571428 0.000000000 44
0.071428571 0.071428571 0.000000000 45
0.089285714 0.089285714 0.000000000 46
0.107142857 0.107142857 0.000000000 47
0.125000000 0.125000000 0.000000000 48
0.142857142 0.142857142 0.000000000 49
0.160714285 0.160714285 0.000000000 50
0.178571428 0.178571428 0.000000000 51
0.196428571 0.196428571 0.000000000 52
0.214285714 0.214285714 0.000000000 53
0.232142857 0.232142857 0.000000000 54
0.250000000 0.250000000 0.000000000 55
0.267857142 0.267857142 0.000000000 56
0.285714285 0.285714285 0.000000000 57
0.303571428 0.303571428 0.000000000 58
0.321428571 0.321428571 0.000000000 59
0.339285714 0.339285714 0.000000000 60
0.357142857 0.357142857 0.000000000 61
0.375000000 0.375000000 0.000000000 62
0.392857142 0.392857142 0.000000000 63
0.410714285 0.410714285 0.000000000 64
0.428571428 0.428571428 0.000000000 65
0.446428571 0.446428571 0.000000000 66
0.464285714 0.464285714 0.000000000 67
0.482142857 0.482142857 0.000000000 68
0.500000000 0.500000000 0.000000000 69
0.517857142 0.517857142 0.000000000 70
0.535714285 0.535714285 0.000000000 71
0.553571428 0.553571428 0.000000000 72
0.571428571 0.571428571 0.000000000 73
0.589285714 0.589285714 0.000000000 74
0.607142857 0.607142857 0.000000000 75
0.625000000 0.625000000 0.000000000 76
0.642857142 0.642857142 0.000000000 77
0.660714285 0.660714285 0.000000000 78
0.678571428 0.678571428 0.000000000 79
0.696428571 0.696428571 0.000000000 80
0.714285714 0.714285714 0.000000000 81
0.732142857 0.732142857 0.000000000 82
0.750000000 0.750000000 0.000000000 83
0.767857142 0.767857142 0.000000000 84
0.785714285 0.785714285 0.000000000 85
0.803571428 0.803571428 0.000000000 86
0.821428571 0.821428571 0.000000000 87
0.839285714 0.839285714 0.000000000 88
0.857142857 0.857142857 0.000000000 89
0.875000000 0.875000000 0.000000000 90
0.892857142 0.892857142 0.000000000 91
0.910714285 0.910714285 0.000000000 92
0.928571428 0.928571428 0.000000000 93
0.946428571 0.946428571 0.000000000 94
0.964285714 0.964285714 0.000000000 95
0.982142857 0.982142857 0.000000000 96
1.000000000 1.000000000 0.000000000 97
EOF
$ECHO " running the band-structure calculation for Pt with spin-orbit coupling...\c"
$PW_COMMAND < pt.band.in > pt.band.out
check_failure $?
$ECHO " done"
# K-resolved PDOS calculation along Delta and Sigma lines computed above
cat > pt.kpdos.in << EOF
&projwfc
outdir='$TMP_DIR/'
prefix='Pt'
ngauss=0, degauss=0.036748
DeltaE=0.01
kresolveddos=.true.
filpdos='pt.k'
lsym = .FALSE.,
filproj = 'pt.proj.dat'
/
EOF
$ECHO " running k-resolved PDOS calculation for Pt...\c"
$PROJWFC_COMMAND < pt.kpdos.in > pt.kpdos.out
check_failure $?
$ECHO " done"
# extract the bands
cat > pt.bands.in << EOF
&bands
prefix = 'Pt',
outdir = '$TMP_DIR/',
lsym = .TRUE.,
filband = 'pt.bands.dat',
/
EOF
$ECHO " performing symmetry analysis of bands ...\c"
$BANDS_COMMAND < pt.bands.in > pt.bands.out
check_failure $?
$ECHO " done"
# plotband run using the projection weights from .proj
# automatically extract Fermi energy from SCF calculation
eFermi=`grep Fermi pt.scf.out | awk '{print $5}'`
# make a link to the projection file using the name expected by plotband.x
ln -s pt.proj.dat.projwfc_up pt.bands.dat.proj
# if pt.bands.dat.proj is found, one must supply an additional line with
# the list of atomic wavefunctions (here, the 6s of Pt atoms, #11 and #12)
cat > pt.plotband.in << EOF
pt.bands.dat
11 12
7 32
pt.bands
pt.bands.ps
$eFermi
2.0 $eFermi
EOF
$ECHO " using plotband to obtain projected bands for Pt 6s states ...\c"
$PLOTBAND_COMMAND < pt.plotband.in > pt.plotband.out
check_failure $?
$ECHO " done"
# merge files to be plotted by a single command
cat pt.bands.?.? > pt.bands.all
#
# if gnuplot was found, the results are plotted
#
if [ "$GP_COMMAND" = "" ]; then
break
else
cat > pt.gnuplot <<EOF
#!$GP_COMMAND
#
set term png enh size 700,500
eFermi=$eFermi
#
unset xtics
set xtics out nomirror ("X" 0,"{/Symbol G}" 1,"K" 2.06066, "X" 2.41421)
set ylabel "E-E_F(eV)"
set ytics out nomirror
set yra [-11:9]
unset key
set grid xtics
#
set out 'pt.s-bands.png'
set palette defined ( 0 "blue", 0.25 "black" , 0.5 "red", 1.0 "orange" )
plot "pt.bands.all" u 1:(\$2-eFermi):3 w l lw 2 palette
#
EOF
$ECHO
$ECHO " plotting Pt projected bands ...\c"
$GP_COMMAND < pt.gnuplot
$ECHO " done"
fi
################################################################################
# self-consistent calculation
cat > silicene.scf.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='silicene',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=4, a=3.866, c=10.00, nat=2, ntyp=1, ecutwfc=18.0,
/
&electrons
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Si 28.086 Si.pz-vbc.UPF
ATOMIC_POSITIONS crystal
Si 0.666666666667 0.333333333333 0.0225
Si 0.333333333333 0.666666666667 -0.0225
K_POINTS {automatic}
12 12 1 0 0 0
EOF
$ECHO " running the scf calculation for silicene...\c"
$PW_COMMAND < silicene.scf.in > silicene.scf.out
check_failure $?
$ECHO " done"
# band structure calculation (Gamma-M-K-Gamma in the 2D Brillouin zone)
cat > silicene.band.in << EOF
&control
calculation='bands'
restart_mode='from_scratch',
prefix='silicene',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=4, a=3.866, c=10.00, nat=2, ntyp=1, ecutwfc=18.0,
nbnd=12,
/
&electrons
conv_thr = 1.0e-10
mixing_beta = 0.7
conv_thr_init = 1.0e-6
/
ATOMIC_SPECIES
Si 28.086 Si.pz-vbc.UPF
ATOMIC_POSITIONS crystal
Si 0.666666666667 0.333333333333 0.0225
Si 0.333333333333 0.666666666667 -0.0225
K_POINTS crystal_b
4
0.000000000 0.000000000 0.000000000 17
0.500000000 0.000000000 0.000000000 10
0.333333333 0.333333333 0.000000000 20
0.000000000 0.000000000 0.000000000 0
EOF
$ECHO " running the band-structure calculation for silicene...\c"
$PW_COMMAND < silicene.band.in > silicene.band.out
check_failure $?
$ECHO " done"
# K-resolved PDOS calculation (Gamma-M-K-Gamma computed above)
cat > silicene.kpdos.in << EOF
&projwfc
outdir='$TMP_DIR/'
prefix='silicene'
ngauss=0, degauss=0.036748
DeltaE=0.01
kresolveddos=.true.
filpdos='silicene.k'
/
EOF
$ECHO " running k-resolved PDOS calculation for silicene...\c"
$PROJWFC_COMMAND < silicene.kpdos.in > silicene.kpdos.out
check_failure $?
$ECHO " done"
# Extract the projected bands from the stdout of projwfc.x
# Including atomic states from 1-4 (s,pz,px,py of Si atom#1)
awk -v firststate=1 -v laststate=4 -v ef=-1.3230 -f ../projwfc_to_bands.awk silicene.kpdos.out > silicene.projbands
#
# if gnuplot was found, the results are plotted
#
if [ "$GP_COMMAND" = "" ]; then
break
else
cat > silicene.gnuplot <<EOF
#!$GP_COMMAND
#
set term png enh size 700,500
set out 'silicene.projbands.png'
set xtics ("{/Symbol G}"0,"M"0.57735,"K"0.91068,"{/Symbol G}"1.57735)
set grid xtics
set xra [0:1.57735]
set yra [-12:5]
set ylabel "E - E_F (eV)"
set xzeroaxis
set key opaque box width 1.0
set style fill solid noborder
#radius(proj)=sqrt(proj)/40.
radius(proj)=proj/30.
p 'silicene.projbands' u 2:3:(radius(\$5+\$7+\$8)) w circles lc rgb "green" t "{/Symbol s}", 'silicene.projbands' u 2:3:(radius(\$6)) w circles lc rgb "orange" t "{/Symbol p}"
EOF
$ECHO
$ECHO " plotting projected band structure ...\c"
$GP_COMMAND < silicene.gnuplot
$ECHO " done"
fi
################################################################################
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/ni.* $TMP_DIR/Pt.* $TMP_DIR/silicene.*
$ECHO " To remove large files:"
$ECHO "rm -f results/*.k.pdos_* results/*.kpdos.out results/pt.proj.dat"
$ECHO
$ECHO "$EXAMPLE_DIR: done"
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