mirror of https://gitlab.com/QEF/q-e.git
255 lines
6.4 KiB
Bash
Executable File
255 lines
6.4 KiB
Bash
Executable File
#!/bin/sh
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###############################################################################
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##
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## HIGH VERBOSITY EXAMPLE
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##
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###############################################################################
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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 calculates the band structure of ferromagnetic bcc-Fe."
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$ECHO "in the noncollinear spin-orbit case."
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$ECHO
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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 bands.x plotband.x"
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PSEUDO_LIST="Fe.rel-pbe-kjpaw.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 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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$ECHO "Aborting"
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exit 1
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fi
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done
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# check for gnuplot
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GP_COMMAND=`which gnuplot 2>/dev/null`
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if [ "$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 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 $PARA_POSTFIX"
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BAND_COMMAND="$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 bands.x as: $BAND_COMMAND"
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$ECHO " running plotband.x as: $PLOTBAND_COMMAND"
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$ECHO
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# self-consistent calculation for bcc-Fe with fully relativistic PAW-PP
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cat > Fe.scf_pbe.in << EOF
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&control
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calculation = 'scf'
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prefix='Fe',
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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= 3,
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celldm(1) =5.42,
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nat= 1,
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ntyp= 1,
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nr1=27,
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nr2=27,
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nr3=27,
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noncolin=.true.
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lspinorb=.true.
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starting_magnetization(1)=0.5,
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occupations='smearing',
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smearing='mv',
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degauss=0.04,
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ecutwfc =45.0,
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ecutrho =300.0
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/
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&electrons
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conv_thr = 1.0d-10
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/
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ATOMIC_SPECIES
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Fe 0.0 Fe.rel-pbe-kjpaw.UPF
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ATOMIC_POSITIONS alat
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Fe 0.0000000 0.00000000 0.0
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K_POINTS AUTOMATIC
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8 8 8 1 1 1
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EOF
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$ECHO " running the scf calculation for Fe with PAW spin-orbit...\c"
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$PW_COMMAND < Fe.scf_pbe.in > Fe.scf_pbe.out
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check_failure $?
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$ECHO " done"
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# self-consistent calculation for bcc-Fe with fully relativistic PAW-PP
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cat > Fe.band_pbe.in << EOF
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&control
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calculation = 'bands'
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prefix='Fe',
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point_label_type='BI'
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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= 3,
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celldm(1) =5.42,
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nat= 1,
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ntyp= 1,
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nr1=27,
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nr2=27,
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nr3=27,
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noncolin=.true.
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lspinorb=.true.
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starting_magnetization(1)=0.5,
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occupations='smearing',
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smearing='mv',
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degauss=0.04,
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ecutwfc =45.0,
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ecutrho =300.0
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/
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&electrons
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conv_thr = 1.0d-10
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diagonalization = 'cg'
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/
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ATOMIC_SPECIES
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Fe 0.0 Fe.rel-pbe-kjpaw.UPF
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ATOMIC_POSITIONS alat
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Fe 0.0000000 0.00000000 0.0
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K_POINTS tpiba_b
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3
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H1 40
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gG 40
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0.0 0.0 1.0 1
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EOF
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$ECHO " running the band calculation for Fe with PAW and spin-orbit...\c"
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$PW_COMMAND < Fe.band_pbe.in > Fe.band_pbe.out
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check_failure $?
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$ECHO " done"
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# self-consistent calculation for bcc-Fe with fully relativistic PAW-PP
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cat > Fe.bands.in << EOF
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&bands
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prefix='Fe',
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outdir='$TMP_DIR/'
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filband='fe.band'
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lsym=.true.,
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/
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EOF
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$ECHO " checking band symmetry of bcc-Fe with PAW and spin-orbit...\c"
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$BAND_COMMAND < Fe.bands.in > Fe.bands.out
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check_failure $?
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$ECHO " done"
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cat > plotband.in << EOF
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fe.band
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0 50
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ciao
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EOF
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$ECHO " Plotting the bands...\c"
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$PLOTBAND_COMMAND < plotband.in > plotband.out
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check_failure $?
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$ECHO " done"
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#
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# if gnuplot was found, the results are plotted
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#
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if [ "$GP_COMMAND" = "" ]; then
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break
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else
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cat > plot.gnu << EOF
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set encoding iso_8859_15
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set terminal postscript enhanced color "Helvetica" 24
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set output "fe.bands.ps"
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#
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set key off
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set xrange [0:2]
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set yrange [-.5:0.5]
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set arrow from 1,-0.5 to 1,0.5 nohead lw 2 lt -1 front
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set xzeroaxis lw 2 lt -1
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set border lw 2
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unset xtics
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set size 0.85,1.0
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set ylabel "Energy (eV)"
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set label "{/Symbol G}" at -.02,-0.535
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set label "{/Symbol G}" at 1.97,-0.535
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set label "(1,0,0) H (0,0,1)" at 1.0,-0.535 center
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set label " M//(0,0,1) " at 1.47,0.43
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set label " D_{4h} [C_{4h}] " at -0.12,0.535 font ",16"
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set label " D_{4h} [C_{4h}] " at 0.90,0.535 font ",16"
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set label " D_{4h} [C_{4h}] " at 1.82,0.535 font ",16"
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set label " C_{2v} [C_{s}] " at 0.4,0.535 font ",16"
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set label " D_{4} [C_{4}] " at 1.4,0.535 font ",16"
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set label " {/Symbol G}_4 " at 0.55,-0.45 font ",16" tc rgb "blue"
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set label " {/Symbol G}_3 " at 0.24,-0.45 font ",16" tc rgb "red"
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set label " {/Symbol G}_6 " at 1.08,-0.45 font ",16" tc rgb "black"
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set label " {/Symbol G}_7 " at 1.32,-0.45 font ",16" tc rgb "green"
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set label " {/Symbol G}_8 " at 1.2,-0.45 font ",16" tc rgb "blue"
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set label " {/Symbol G}_5 " at 1.62,-0.45 font ",16" tc rgb "red"
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ef=12.5628
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plot 'ciao.1.1' u (1.-\$1):(\$2-ef) w l lw 3 lt 1 lc rgb "red", 'ciao.1.2' u (1.-\$1):(\$2-ef) w l lw 3 lt 5 lc rgb "blue", 'ciao.2.1' u (3.-\$1):(\$2-ef) w l lw 3 lt 1 lc rgb "red", 'ciao.2.2' u (3.-\$1):(\$2-ef) w l lw 3 lt 4 lc rgb "black", 'ciao.2.3' u (3.-\$1):(\$2-ef) w l lw 3 lt 1 lc rgb "green", 'ciao.2.4' u (3.-\$1):(\$2-ef) w l lw 3 lt 5 lc rgb "blue"
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EOF
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$ECHO " Writing the bands on file fe.bands.ps...\c"
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gnuplot plot.gnu
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check_failure $?
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$ECHO " done"
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fi
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/Fe.*
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$ECHO
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$ECHO "$EXAMPLE_DIR: done"
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