mirror of https://gitlab.com/QEF/q-e.git
142 lines
2.9 KiB
Bash
Executable File
142 lines
2.9 KiB
Bash
Executable File
#!/bin/sh
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# run from directory where this script is
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cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
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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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$ECHO "This example shows how to use pw.x and ph.x to calculate"
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$ECHO "the Raman tensor for AlAs."
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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 ph.x"
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PSEUDO_LIST="Al.vbc.UPF As.gon.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 "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 $PARA_POSTFIX"
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PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX"
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$ECHO
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$ECHO " running pw.x as: $PW_COMMAND"
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$ECHO " running ph.x as: $PH_COMMAND"
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$ECHO
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/*
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$ECHO " done"
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#
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# self-consistent calculation
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#
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cat > alas.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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tstress = .true.
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tprnfor = .true.
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prefix='alas',
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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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nosym = .false.,
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ibrav= 2, celldm(1) =10.575, nat= 2, ntyp= 2,
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ecutwfc = 10.0
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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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Al 26.98 Al.vbc.UPF
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As 74.92 As.gon.UPF
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ATOMIC_POSITIONS
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Al 0.00 0.00 0.00
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As 0.25 0.25 0.25
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K_POINTS {automatic}
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4 4 4 1 1 1
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EOF
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$ECHO " running the scf calculation...\c"
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$PW_COMMAND < alas.scf.in > alas.scf.out
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$ECHO " done"
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# response calculation
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cat > alas.ph.in << EOF
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phonons of AlAs at Gamma
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&inputph
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tr2_ph=1.0d-12,
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prefix='alas',
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epsil=.true.,
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trans=.true.,
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lraman=.true.,
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elop=.true.,
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amass(1)=69.72,
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amass(2)=26.98,
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outdir='$TMP_DIR/',
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fildyn='alas.dynG',
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fildrho='alas.drho',
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/
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0.0 0.0 0.0
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EOF
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$ECHO " running the response calculation...\c"
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$PH_COMMAND < alas.ph.in > alas.ph.out
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$ECHO " done"
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$ECHO
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$ECHO "$EXAMPLE_DIR: done"
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