mirror of https://gitlab.com/QEF/q-e.git
478 lines
12 KiB
Bash
Executable File
478 lines
12 KiB
Bash
Executable File
#!/bin/sh
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# run from directory where this script is
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cd `dirname $0`
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EXAMPLE_DIR=`pwd`
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# check whether echo has the -e option
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if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
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$ECHO
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$ECHO "$EXAMPLE_DIR : starting"
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$ECHO
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$ECHO "This example shows how to use pw.x and postprocessing codes to make a"
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$ECHO "contour plot in the [110] plane of the charge density for Si, and to"
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$ECHO "plot the band structure of Si."
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# set the needed environment variables
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. ../../../environment_variables
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# required executables and pseudopotentials
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BIN_LIST="pw.x pp.x plotrho.x bands.x plotband.x"
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PSEUDO_LIST="Si.pz-vbc.UPF"
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$ECHO
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$ECHO " executables directory: $BIN_DIR"
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$ECHO " pseudo directory: $PSEUDO_DIR"
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$ECHO " temporary directory: $TMP_DIR"
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$ECHO " checking that needed directories and files exist...\c"
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# check for gnuplot
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GP_COMMAND=`which gnuplot 2>/dev/null`
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if [ "$GP_COMMAND" = "" ]; then
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$ECHO
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$ECHO "gnuplot not in PATH"
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$ECHO "Results will not be plotted"
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fi
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# check for directories
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for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
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if test ! -d $DIR ; then
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$ECHO
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$ECHO "ERROR: $DIR not existent or not a directory"
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$ECHO "Aborting"
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exit 1
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fi
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done
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for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
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if test ! -d $DIR ; then
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mkdir $DIR
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fi
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done
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cd $EXAMPLE_DIR/results
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# check for executables
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for FILE in $BIN_LIST ; do
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if test ! -x $BIN_DIR/$FILE ; then
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$ECHO
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$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
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$ECHO "Aborting"
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exit 1
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fi
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done
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# check for pseudopotentials
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for FILE in $PSEUDO_LIST ; do
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if test ! -r $PSEUDO_DIR/$FILE ; then
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$ECHO
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$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
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$WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
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fi
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if test $? != 0; then
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$ECHO
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$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
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$ECHO "Aborting"
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exit 1
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fi
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done
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$ECHO " done"
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# how to run executables
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PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
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PP_COMMAND="$PARA_PREFIX $BIN_DIR/pp.x $PARA_POSTFIX"
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PLOTRHO_COMMAND="$BIN_DIR/plotrho.x"
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BANDS_COMMAND="$PARA_PREFIX $BIN_DIR/bands.x $PARA_POSTFIX"
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PLOTBAND_COMMAND="$BIN_DIR/plotband.x"
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$ECHO
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$ECHO " running pw.x as: $PW_COMMAND"
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$ECHO " running pp.x as: $PP_COMMAND"
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$ECHO " running plotrho.x as: $PLOTRHO_COMMAND"
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$ECHO " running bands.x as: $BANDS_COMMAND"
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$ECHO " running plotband.x as: $PLOTBAND_COMMAND"
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$ECHO
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# self-consistent calculation
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cat > si.scf.in << EOF
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&control
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calculation='scf'
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restart_mode='from_scratch',
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prefix='si'
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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/
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&system
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ibrav= 2, celldm(1)= 10.2, nat= 2, ntyp= 1,
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ecutwfc =18.0
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/
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&electrons
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conv_thr = 1.0d-8
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Si 28.086 Si.pz-vbc.UPF
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ATOMIC_POSITIONS alat
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Si 0.00 0.00 0.00
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Si 0.25 0.25 0.25
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K_POINTS
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10
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0.1250000 0.1250000 0.1250000 1.00
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0.1250000 0.1250000 0.3750000 3.00
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0.1250000 0.1250000 0.6250000 3.00
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0.1250000 0.1250000 0.8750000 3.00
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0.1250000 0.3750000 0.3750000 3.00
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0.1250000 0.3750000 0.6250000 6.00
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0.1250000 0.3750000 0.8750000 6.00
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0.1250000 0.6250000 0.6250000 3.00
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0.3750000 0.3750000 0.3750000 1.00
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0.3750000 0.3750000 0.6250000 3.00
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EOF
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$ECHO " running the scf calculation...\c"
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$PW_COMMAND < si.scf.in > si.scf.out
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check_failure $?
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$ECHO " done"
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# post-processing for charge density
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cat > si.pp_rho.in << EOF
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&inputpp
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prefix = 'si'
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outdir = '$TMP_DIR/'
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filplot = 'sicharge'
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plot_num= 0
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/
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&plot
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nfile = 1
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filepp(1) = 'sicharge'
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weight(1) = 1.0
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iflag = 2
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output_format = 2
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fileout = 'si.rho.dat'
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e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0,
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e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,
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nx=56, ny=40
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/
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EOF
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$ECHO " running pp.x to do a 2-d plot of the charge density...\c"
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$PP_COMMAND < si.pp_rho.in > si.pp_rho.out
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check_failure $?
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$ECHO " done"
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# plotrho
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cat > si.plotrho.in << EOF
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si.rho.dat
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si.rho.ps
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n
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0 0.09 6
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EOF
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$ECHO " running plotrho.x to generate rho.ps...\c"
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$PLOTRHO_COMMAND < si.plotrho.in > si.plotrho.out
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$ECHO " done"
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# post-processing for charge density
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cat > si.pp_rho_new.in << EOF
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&inputpp
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prefix = 'si'
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outdir = '$TMP_DIR/'
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filplot = 'sicharge'
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plot_num= 0
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/
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&plot
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nfile = 1
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filepp(1) = 'sicharge'
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weight(1) = 1.0
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iflag = 2
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output_format = 7
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fileout = 'si.rho_new.dat'
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e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0,
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e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,
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nx=141, ny=100
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/
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EOF
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$ECHO
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$ECHO " running pp.x to do another 2-d plot of the charge density...\c"
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$PP_COMMAND < si.pp_rho_new.in > si.pp_rho_new.out
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check_failure $?
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$ECHO " done"
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if [ "$GP_COMMAND" = "" ]; then
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break
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else
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cat > gnuplot.tmp <<EOF
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#!$GP_COMMAND
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#
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set term png font ",18" enh size 1000,707
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set pm3d
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set palette model HSV functions gray*0.75, 1, 0.9
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set view 0,0
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#
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alat=10.2
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set xra[0:1.4142136*alat]
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set yra [0.:alat]
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set xtics out nomirror
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set ytics axis in offset -4.0,0 nomirror
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set label "r (a.u)" at 6.8,-2.2 center
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set label "r (a.u)" at -1.7,5.0 rotate by 90 center
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unset ztics
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unset key
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set colorbox
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#
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set out 'si.charge.png'
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set title "Si charge"
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splot 'si.rho_new.dat' u 1:2:3 w pm3d
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EOF
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$ECHO " generating si.charge.png...\c"
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$GP_COMMAND < gnuplot.tmp
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$ECHO " done"
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#rm gnuplot.tmp
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cat > gnuplot1.tmp <<EOF
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#!$GP_COMMAND
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set view map
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set size square
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unset surface
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unset clabel
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set contour
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set dgrid3d 100,141
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set cntrparam cubicspline
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set table
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#
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# Define here the countour values. Each set of countours will have the same
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# color and is written in a different file
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#
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set cntrparam levels discrete 0.01,0.02,0.03
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set output "table.dat"
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splot 'si.rho_new.dat' using 1:2:3 w l
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set cntrparam levels discrete 0.04,0.05,0.06
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set output "table1.dat"
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splot 'si.rho_new.dat' using 1:2:3 w l
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set cntrparam levels discrete 0.07,0.08
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set output "table2.dat"
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splot 'si.rho_new.dat' using 1:2:3 w l
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#
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unset table
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#
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# Now define a postcript terminal
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#
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set encoding iso_8859_15
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set terminal postscript enhanced solid color "Helvetica" 20
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set output "si.contour.ps"
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#
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# prepare the countour graph
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#
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set size ratio 1./1.4142
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set key off
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alat=10.2
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set border lw 3
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set label "Si" at 10.6,8.7
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set xrange [0:1.4142136*alat]
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set yrange [0:alat]
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set xlabel "r (a.u.)"
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set ylabel "r (a.u.)"
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#
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# Set contour labels
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#
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dato="0.08"
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set obj 9 rect at 6.,1.3 size char strlen(dato)*0.6, char 0.6
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set obj 9 fillstyle solid noborder front
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set label at 6.,1.3 dato front center font "Helvetica,12" tc rgb "blue"
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dato="0.07"
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set obj 10 rect at 7.9,1.3 size char strlen(dato)*0.6, char 0.6
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set obj 10 fillstyle solid noborder front
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set label at 7.9,1.3 dato front center font "Helvetica,12" tc rgb "blue"
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dato="0.06"
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set obj 11 rect at 3.3,1.0 size char strlen(dato)*0.6, char 0.6
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set obj 11 fillstyle solid noborder front
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set label at 3.3,1.0 dato front center font "Helvetica,12" tc rgb "green"
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dato="0.01"
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set obj 12 rect at 3.6,6.0 size char strlen(dato)*0.6, char 0.6
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set obj 12 fillstyle solid noborder front
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set label at 3.6,6.0 dato front center font "Helvetica,12" tc rgb "red"
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dato="0.02"
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set obj 13 rect at 3.6,5.4 size char strlen(dato)*0.6, char 0.6
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set obj 13 fillstyle solid noborder front
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set label at 3.6,5.4 dato front center font "Helvetica,12" tc rgb "red"
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dato="0.03"
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set obj 14 rect at 3.6,4.9 size char strlen(dato)*0.6, char 0.6
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set obj 14 fillstyle solid noborder front
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set label at 3.6,4.9 dato front center font "Helvetica,12" tc rgb "red"
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dato="0.04"
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set obj 15 rect at 2.3,3.7 size char strlen(dato)*0.6, char 0.6
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set obj 15 fillstyle solid noborder front
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set label at 2.3,3.7 dato front center font "Helvetica,12" tc rgb "green"
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dato="0.05"
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set obj 16 rect at 3.6,3.7 size char strlen(dato)*0.6, char 0.6
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set obj 16 fillstyle solid noborder front
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set label at 3.6,3.7 dato front center font "Helvetica,12" tc rgb "green"
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dato="0.05"
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set obj 17 rect at 7.2,1.9 size char strlen(dato)*0.6, char 0.6
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set obj 17 fillstyle solid noborder front
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set label at 7.2,1.9 dato front center font "Helvetica,12" tc rgb "green"
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dato="0.01"
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set obj 18 rect at 10.8,2.3 size char strlen(dato)*0.6, char 0.6
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set obj 18 fillstyle solid noborder front
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set label at 10.8,2.3 dato front center font "Helvetica,12" tc rgb "red"
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#
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# Print the countour
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#
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plot "table.dat" u 1:2 w l lw 3 lc rgb "red", "table1.dat" u 1:2 w l lw 3 lc rgb "green", "table2.dat" u 1:2 w l lw 3 lc rgb "blue"
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EOF
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$ECHO " generating contour plot of the charge si.contour.ps...\c"
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$GP_COMMAND < gnuplot1.tmp
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$ECHO " done"
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rm gnuplot1.tmp table.dat table1.dat table2.dat
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$ECHO
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fi
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# band structure calculation along high-symmetry lines
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cat > si.band.in << EOF
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&control
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calculation='bands'
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/',
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prefix='si'
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/
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&system
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ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
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ecutwfc =18.0, nbnd = 8,
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/
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&electrons
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/
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ATOMIC_SPECIES
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Si 28.086 Si.pz-vbc.UPF
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ATOMIC_POSITIONS alat
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Si 0.00 0.00 0.00
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Si 0.25 0.25 0.25
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K_POINTS tpiba_b
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5
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L 20
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gG 20
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X 0
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1.0 1.0 0.0 30
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gG 1
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EOF
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$ECHO " running the band-structure calculation for Si...\c"
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$PW_COMMAND < si.band.in > si.band.out
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check_failure $?
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$ECHO " done"
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# post-processing for band structure
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cat > si.bands.in << EOF
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&bands
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prefix = 'si'
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outdir = '$TMP_DIR/'
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filband = 'sibands.dat'
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lsym=.true.,
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/
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EOF
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$ECHO " running the post-processing for band structure...\c"
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$BANDS_COMMAND < si.bands.in > si.bands.out
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check_failure $?
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$ECHO " done"
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# plotband.x
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cat > si.plotband.in << EOF
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sibands.dat
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-6.0 10
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sibands.xmgr
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sibands.ps
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6.255
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1.0 6.255
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EOF
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$ECHO " running plotband.x to generate sibands.ps...\c"
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$PLOTBAND_COMMAND < si.plotband.in > si.plotband.out
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check_failure $?
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$ECHO " done"
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if [ "$GP_COMMAND" = "" ]; then
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break
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else
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cat > gnuplot1.tmp <<EOF
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set encoding iso_8859_15
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set terminal postscript enhanced solid color "Helvetica" 20
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set output "si.bands.ps"
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#
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set key off
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dim1=-12.5
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dim2=6
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sqrt32=sqrt(3)*0.5
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sqrt2=sqrt(2)
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set xrange [0:sqrt2+sqrt32+1]
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set yrange [dim1:dim2]
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set arrow from sqrt32,dim1 to sqrt32,dim2 nohead lw 2 front
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set arrow from sqrt32+1,dim1 to sqrt32+1,dim2 nohead lw 2 front
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set arrow from 0,0 to sqrt2+sqrt32+1,0 nohead lw 1 front
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set ylabel "Energy (eV)"
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set label "Si" at 0.3,5 center
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unset xtics
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set border lw 2
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lpos=dim1-0.45
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set label "L" at 0.,lpos center
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set label "{/Symbol G}" at sqrt32,lpos center
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set label "X" at sqrt32+1,lpos center
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set label "{/Symbol G}" at sqrt2+sqrt32+1,lpos center
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set label "L_1" at 0.3,-10. center tc lt 1
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set label "L_3" at 0.3,-2. center tc lt 2
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set label "{/Symbol G}_1" at sqrt32+0.02,-11.5 left
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set label "{/Symbol G}_{25}'" at sqrt32+0.02,0.5 left
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set label "{/Symbol G}_{15}" at sqrt32+0.02,2.0 left
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set label "{/Symbol G}_{2}'" at sqrt32+0.02,4.6 left
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set label "{/Symbol D}_1" at sqrt32+0.6,-9.5 center tc lt 1
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set label "{/Symbol D}_2'" at sqrt32+0.6,-5.5 center tc lt 2
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set label "{/Symbol D}_5" at sqrt32+0.6,-1.7 center tc lt 3
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set label "{/Symbol S}_1" at sqrt32+1.7,-11 center tc lt 1
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set label "{/Symbol S}_4" at sqrt32+1.7,-6.5 center tc lt 3
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set label "{/Symbol S}_2" at sqrt32+1.7,-2.2 center tc lt 2
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set label "{/Symbol S}_3" at sqrt32+1.7,4. center tc lt 5
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hpos=0.6
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set label "C_{3v}" at sqrt32*0.5,dim2+hpos center
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set label "O_h" at sqrt32,dim2+hpos center
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set label "C_{4v}" at sqrt32+0.5,dim2+hpos center
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set label "C_{2v}" at sqrt32+1.0+sqrt2/2,dim2+hpos center
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set label "O_h" at sqrt32+1.0+sqrt2,dim2+hpos center
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vb_max=6.255
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plot "sibands.xmgr.1.1" u 1:(\$2-vb_max) w l lw 3 lt 1 ,\
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"sibands.xmgr.1.3" u 1:(\$2-vb_max) w l lw 3 lt 2 ,\
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"sibands.xmgr.2.1" u 1:(\$2-vb_max) w l lw 3 lt 1 ,\
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"sibands.xmgr.2.4" u 1:(\$2-vb_max) w l lw 3 lt 2 ,\
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"sibands.xmgr.2.5" u 1:(\$2-vb_max) w l lw 3 lt 3 ,\
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"sibands.xmgr.3" u 1:(\$2-vb_max) w l lw 3 lt 1 ,\
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"sibands.xmgr.4.1" u 1:(\$2-vb_max) w l lw 3 lt 1 ,\
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"sibands.xmgr.4.2" u 1:(\$2-vb_max) w l lw 3 lt 2 ,\
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"sibands.xmgr.4.3" u 1:(\$2-vb_max) w l lw 3 lt 5 ,\
|
|
"sibands.xmgr.4.4" u 1:(\$2-vb_max) w l lw 3 lt 3
|
|
EOF
|
|
$ECHO " creating the postscript file si.bands.ps...\c"
|
|
$GP_COMMAND gnuplot1.tmp
|
|
check_failure $?
|
|
$ECHO " done"
|
|
fi
|
|
$ECHO
|
|
|
|
$ECHO " cleaning $TMP_DIR...\c"
|
|
rm -rf $TMP_DIR/si.*
|
|
|
|
$ECHO
|
|
$ECHO "$EXAMPLE_DIR: done"
|