mirror of https://gitlab.com/QEF/q-e.git
153 lines
3.4 KiB
Bash
Executable File
153 lines
3.4 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 to calculate the total energy and"
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$ECHO "the band structure of four simple systems: Si, Al, Cu, Ni."
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# set the needed environment variables
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. ../../../environment_variables
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# required executables and pseudopotentials
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BIN_LIST="pw.x bands.x"
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PSEUDO_LIST="Si.pz-vbc.UPF"
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$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 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 $PARA_POSTFIX"
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BANDS_COMMAND="$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 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='silicon',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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verbosity='high'
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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,
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input_dft='HSE'
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nqx1=2, nqx2=2, nqx3=2
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nbnd=8
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/
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&electrons
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mixing_mode = 'plain'
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mixing_beta = 0.7
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conv_thr = 1.0d-8
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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 automatic
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2 2 2 1 1 1
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ADDITIONAL_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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$ECHO " running the scf calculation for Si...\c"
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$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 band structure
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cat > si.bands.in << EOF
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&bands
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prefix = 'silicon'
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outdir = '$TMP_DIR/'
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filband = 'sibands.dat'
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lsym=.false.,
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/
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EOF
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$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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-10 20 3 74
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sibands-p.dat
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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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