mirror of https://gitlab.com/QEF/q-e.git
140 lines
3.2 KiB
Bash
Executable File
140 lines
3.2 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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$ECHO "This example shows how to use pw.x and ph.x to calculate phonon"
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$ECHO "dispersions for spin-polarized fcc-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 ph.x"
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PSEUDO_LIST="Ni.pbe-nd-rrkjus.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
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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 $PARA_POSTFIX"
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PH_COMMAND="$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/nickel*
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rm -rf $TMP_DIR/_ph0/nickel*
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$ECHO " done"
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# self-consistent calculation for Ni with US-PP
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cat > ni.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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tprnfor = .true.
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prefix='nickel',
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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) =6.65, nat= 1, ntyp= 1,
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nspin=2,
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starting_magnetization(1)=0.5,
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degauss=0.02,
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smearing='mv',
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occupations='smearing',
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ecutwfc =27.0
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ecutrho =300.0
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/
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&electrons
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conv_thr = 1.0d-8
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Ni 58.6934 Ni.pbe-nd-rrkjus.UPF
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ATOMIC_POSITIONS (alat)
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Ni 0.00 0.00 0.00
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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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$ECHO " running the scf calculation for Ni...\c"
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$PW_COMMAND < ni.scf.in > ni.scf.out
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check_failure $?
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$ECHO " done"
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# phonon dispersion calculation
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cat > ni.ph.in << EOF
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phonons of Ni
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&inputph
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tr2_ph=1.0d-14,
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prefix='nickel',
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amass(1)=58.6934,
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fildyn='niX.dyn',
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outdir='$TMP_DIR/',
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ldisp=.true., nq1=4,nq2=4,nq3=4
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/
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EOF
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$ECHO " running the phonon dispersion calculation for Ni...\c"
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$PH_COMMAND < ni.ph.in > ni.ph.out
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check_failure $?
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$ECHO " done"
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$ECHO
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$ECHO "$EXAMPLE_DIR: done"
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