mirror of https://gitlab.com/QEF/q-e.git
162 lines
3.7 KiB
Bash
Executable File
162 lines
3.7 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 phonon modes of relativistic Au"
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$ECHO "at the gamma and X points with PAW in the noncollinear and "
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$ECHO "spin-orbit case."
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$ECHO
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# set the needed environment variables
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. ../../../environment_variables
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# required executables and pseudopotentials
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BIN_LIST="pw.x ph.x"
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PSEUDO_LIST="Au.rel-pz-kjpaw.UPF"
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$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 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/gold*
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rm -rf $TMP_DIR/_ph0/gold*
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$ECHO " done"
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# self-consistent calculation for Au with PAW-PP
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cat > Au.scf_pz.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='gold',
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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) =7.666, nat= 1, ntyp= 1,
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noncolin=.true.,
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lspinorb=.true.,
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occupations='smearing',
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smearing='mv',
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degauss=0.04,
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ecutwfc = 35.0
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ecutrho = 300.0
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/
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&electrons
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mixing_beta = 0.7
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conv_thr = 1.0d-9
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/
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ATOMIC_SPECIES
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Au 0.0 Au.rel-pz-kjpaw.UPF
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ATOMIC_POSITIONS (alat)
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Au 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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$ECHO " running the scf calculation for Au with PAW and spin-orbit...\c"
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$PW_COMMAND < Au.scf_pz.in > Au.scf_pz.out
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check_failure $?
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$ECHO " done"
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# phonon calculation at G
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cat > Au.phG_pz.in << EOF
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phonons of Au at Gamma
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&inputph
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tr2_ph=1.0d-14,
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prefix='gold',
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fildyn='Aug.dyn',
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outdir='$TMP_DIR/'
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/
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0.0 0.0 0.0
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EOF
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$ECHO " running ph.x for Au at Gamma with PAW and spin-orbit...\c"
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$PH_COMMAND < Au.phG_pz.in > Au.phG_pz.out
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check_failure $?
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$ECHO " done"
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# phonon calculation at X
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cat > Au.phX_pz.in << EOF
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phonons of Au at X
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&inputph
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tr2_ph=1.0d-14,
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prefix='gold',
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fildyn='AuX.dyn',
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outdir='$TMP_DIR/'
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/
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1.0 0.0 0.0
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EOF
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$ECHO " running ph.x for Au at X with PAW and spin-orbit...\c"
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$PH_COMMAND < Au.phX_pz.in > Au.phX_pz.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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