mirror of https://gitlab.com/QEF/q-e.git
251 lines
5.7 KiB
Bash
Executable File
251 lines
5.7 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 and ph.x to calculate phonon"
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$ECHO "frequencies for Graphite using DFT-D2 (Grimme)"
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$ECHO "as well as with vdW-DF, vdW-DF2 and rVV10"
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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="C.pbe-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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############# Grimme part ###################################################
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/graphite*
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rm -rf $TMP_DIR/_ph0/graphite*
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$ECHO " done"
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# self-consistent calculation
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cat > graphite.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='graphite'
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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 = 4
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celldm(1) = 4.64630333
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celldm(3) = 2.58254285
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nat = 4
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ntyp = 1
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ecutwfc = 30.0
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ecutrho = 180.0
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vdw_corr = 'DFT-D'
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/
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&electrons
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conv_thr = 1.0d-12
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/
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ATOMIC_SPECIES
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C 12.00 C.pbe-rrkjus.UPF
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ATOMIC_POSITIONS (CRYSTAL)
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C 0.000000000 0.000000000 0.000000000
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C 0.333333333 0.666666667 0.000000000
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C 0.000000000 0.000000000 0.500000000
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C 0.666666667 0.333333333 0.500000000
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K_POINTS automatic
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4 4 2 1 1 1
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EOF
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$ECHO " running the Grimme D2 scf calculation for Graphite...\c"
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$PW_COMMAND < graphite.scf.in > graphite.scf.out
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check_failure $?
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$ECHO " done"
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# phonon calculation at Gamma
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cat > graphite.phG.in << EOF
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phonons of graphite
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&inputph
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tr2_ph=1.0d-18,
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prefix='graphite'
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outdir='$TMP_DIR'
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amass(1)=12.0107,
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fildyn='graphiteG.dyn',
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/
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0.0 0.0 0.0
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EOF
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$ECHO " running the Grimme D2 phonon calculation at Gamma for Graphite...\c"
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$PH_COMMAND < graphite.phG.in > graphite.phG.out
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$ECHO " done"
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# phonon calculation at K
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cat > graphite.phK.in << EOF
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phonons of graphite
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&inputph
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tr2_ph=1.0d-18,
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prefix='graphite'
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outdir='$TMP_DIR'
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amass(1)=12.0107,
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fildyn='graphiteK.dyn',
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/
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0.33333333 0.57735027 0.0
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EOF
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$ECHO " running the Grimme D2 phonon calculation at K for Graphite...\c"
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$PH_COMMAND < graphite.phK.in > graphite.phK.out
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$ECHO " done"
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################################################################
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for VDWDF in "vdw-df" "vdw-df2" "rvv10" ; do
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/graphite*
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rm -rf $TMP_DIR/_ph0/graphite*
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$ECHO " done"
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# self-consistent calculation
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cat > graphite.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='graphite'
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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 = 4
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celldm(1) = 4.64630333
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celldm(3) = 2.58254285
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nat = 4
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ntyp = 1
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ecutwfc = 30.0
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ecutrho = 180.0
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input_dft = '$VDWDF'
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/
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&electrons
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conv_thr = 1.0d-12
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/
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ATOMIC_SPECIES
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C 12.00 C.pbe-rrkjus.UPF
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ATOMIC_POSITIONS (CRYSTAL)
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C 0.000000000 0.000000000 0.000000000
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C 0.333333333 0.666666667 0.000000000
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C 0.000000000 0.000000000 0.500000000
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C 0.666666667 0.333333333 0.500000000
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K_POINTS automatic
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4 4 2 1 1 1
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EOF
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$ECHO " running the $VDWDF scf calculation for Graphite...\c"
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$PW_COMMAND < graphite.scf.in > graphite.$VDWDF.scf.out
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check_failure $?
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$ECHO " done"
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# phonon calculation at Gamma
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cat > graphite.phG.in << EOF
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phonons of graphite
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&inputph
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tr2_ph=1.0d-18,
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prefix='graphite'
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outdir='$TMP_DIR'
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amass(1)=12.0107,
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fildyn='graphiteG.dyn',
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/
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0.0 0.0 0.0
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EOF
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$ECHO " running the $VDWDF phonon calculation at Gamma for Graphite...\c"
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$PH_COMMAND < graphite.phG.in > graphite.$VDWDF.phG.out
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$ECHO " done"
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# phonon calculation at K
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cat > graphite.phK.in << EOF
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phonons of graphite
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&inputph
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tr2_ph=1.0d-18,
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prefix='graphite'
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outdir='$TMP_DIR'
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amass(1)=12.0107,
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fildyn='graphiteK.dyn',
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/
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0.33333333 0.57735027 0.0
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EOF
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$ECHO " running the $VDWDF phonon calculation at K for Graphite...\c"
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$PH_COMMAND < graphite.phK.in > graphite.$VDWDF.phK.out
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$ECHO " done"
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done
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$ECHO
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$ECHO "$EXAMPLE_DIR: done"
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