mirror of https://gitlab.com/QEF/q-e.git
470 lines
9.9 KiB
Bash
Executable File
470 lines
9.9 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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$ECHO "This example shows how to use the recover feature of ph.x "
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# set the needed environment variables
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. ../../../environment_variables
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# required executables and pseudopotentials
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BIN_LIST="pw.x ph.x"
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PSEUDO_LIST="Si.pz-vbc.UPF Ni.pbe-nd-rrkjus.UPF Cu.pbe-kjpaw.UPF Au.rel-pz-kjpaw.UPF"
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$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
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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/silicon*
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rm -rf $TMP_DIR/_ph0/silicon*
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$ECHO " done"
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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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/
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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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/
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&electrons
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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
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10
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0.1250000 0.1250000 0.1250000 1.00
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0.1250000 0.1250000 0.3750000 3.00
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0.1250000 0.1250000 0.6250000 3.00
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0.1250000 0.1250000 0.8750000 3.00
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0.1250000 0.3750000 0.3750000 3.00
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0.1250000 0.3750000 0.6250000 6.00
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0.1250000 0.3750000 0.8750000 6.00
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0.1250000 0.6250000 0.6250000 3.00
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0.3750000 0.3750000 0.3750000 1.00
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0.3750000 0.3750000 0.6250000 3.00
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EOF
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$ECHO " running the scf calculation for NC-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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# phonon calculation at Gamma
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cat > si.phG.in1 << EOF
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phonons of Si at Gamma
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&inputph
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tr2_ph=1.0d-14,
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prefix='silicon',
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epsil=.true.,
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max_seconds=1,
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amass(1)=28.08,
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outdir='$TMP_DIR/',
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fildyn='si.dynG',
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/
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0.0 0.0 0.0
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EOF
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$ECHO " running the phonon calculation at Gamma for NC-Si...\c"
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$PH_COMMAND < si.phG.in1 > si.phG.out1
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# phonon calculation at Gamma
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cat > si.phG.in2 << EOF
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phonons of Si at Gamma
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&inputph
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tr2_ph=1.0d-14,
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prefix='silicon',
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epsil=.true.,
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recover=.true.,
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amass(1)=28.08,
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outdir='$TMP_DIR/',
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fildyn='si.dynG',
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/
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0.0 0.0 0.0
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EOF
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$ECHO " recovering the phonon calculation at Gamma for NC-Si...\c"
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$PH_COMMAND < si.phG.in2 > si.phG.out2
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check_failure $?
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$ECHO " done"
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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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$ECHO
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# self-consistent calculation for Ni with US-PP
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cat > ni.scf.in << EOF
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&control
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calculation='scf'
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restart_mode='from_scratch',
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tprnfor = .true.
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prefix='nickel',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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/
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&system
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ibrav=2, celldm(1) =6.65, nat= 1, ntyp= 1,
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nspin=2,
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starting_magnetization(1)=0.5,
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degauss=0.02,
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smearing='mv',
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occupations='smearing',
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nr1=27,
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nr2=27,
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nr3=27,
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ecutwfc =27.0
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ecutrho =300.0
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/
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&electrons
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conv_thr = 1.0d-8
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Ni 58.6934 Ni.pbe-nd-rrkjus.UPF
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ATOMIC_POSITIONS (alat)
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Ni 0.00 0.00 0.00
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K_POINTS AUTOMATIC
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4 4 4 1 1 1
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EOF
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$ECHO " running the scf calculation for US-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 calculation at X
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cat > ni.phX.in1 << EOF
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phonons of Ni at X
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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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max_seconds=6,
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fildyn='nix.dyn',
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outdir='$TMP_DIR/',
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/
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0.0 0.0 1.0
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EOF
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$ECHO " running the phonon calculation at X for US-Ni...\c"
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$PH_COMMAND < ni.phX.in1 > ni.phX.out1
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$ECHO " done"
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# phonon calculation at X
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cat > ni.phX.in2 << EOF
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phonons of Ni at X
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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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recover=.true.,
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fildyn='nix.dyn',
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outdir='$TMP_DIR/',
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/
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0.0 0.0 1.0
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EOF
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$ECHO " recovering the phonon calculation at X for US-Ni...\c"
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$PH_COMMAND < ni.phX.in2 > ni.phX.out2
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check_failure $?
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$ECHO " done"
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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/copper*
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rm -rf $TMP_DIR/_ph0/copper*
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$ECHO " done"
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$ECHO
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# self-consistent calculation for PAW Cu PBE with PAW-PP
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cat > Cu.scf_pbe.in << EOF
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&control
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calculation='scf',
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restart_mode='from_scratch',
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prefix='copper',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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/
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&system
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ibrav = 2, celldm(1) =6.90, nat= 1, ntyp= 1,
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occupations='smearing',
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smearing='mv',
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degauss=0.01,
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ecutwfc = 30.0
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ecutrho = 700.0
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/
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&electrons
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startingwfc='atomic'
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mixing_beta = 0.7
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conv_thr = 1.0d-9
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/
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ATOMIC_SPECIES
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Cu 0.0 Cu.pbe-kjpaw.UPF
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ATOMIC_POSITIONS (alat)
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Cu 0.00 0.00 0.00
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K_POINTS AUTOMATIC
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4 4 4 1 1 1
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EOF
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$ECHO " running the scf calculation for PAW-Cu with GGA-PBE...\c"
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$PW_COMMAND < Cu.scf_pbe.in > Cu.scf_pbe.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 > Cu.phG_pbe.in1 << EOF
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phonons of Cu at Gamma
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&inputph
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tr2_ph=1.0d-14,
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prefix='copper',
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max_seconds=5,
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fildyn='Cug.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 the phonon calculation for PAW-Cu at Gamma...\c"
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$PH_COMMAND < Cu.phG_pbe.in1 > Cu.phG_pbe.out1
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# phonon calculation at G
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cat > Cu.phG_pbe.in2 << EOF
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phonons of Cu at Gamma
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&inputph
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tr2_ph=1.0d-14,
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prefix='copper',
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recover=.true.,
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fildyn='Cug.dyn',
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outdir='$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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$ECHO " recovering the phonon calculation for PAW-Cu at Gamma...\c"
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$PH_COMMAND < Cu.phG_pbe.in2 > Cu.phG_pbe.out2
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check_failure $?
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$ECHO " done"
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$ECHO
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$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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$ECHO
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# self-consistent calculation for PAW Au with spin-orbit
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cat > Au.scf_rel.in << EOF
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&control
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calculation='scf',
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restart_mode='from_scratch',
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prefix='gold',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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/
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&system
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ibrav = 2, celldm(1) =7.666, nat= 1, ntyp= 1,
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noncolin=.true.,
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lspinorb=.true.,
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occupations='smearing',
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smearing='mv',
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degauss=0.04,
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ecutwfc = 35.0
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ecutrho = 400.0
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/
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&electrons
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mixing_beta = 0.7
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conv_thr = 1.0d-9
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/
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ATOMIC_SPECIES
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Au 0.0 Au.rel-pz-kjpaw.UPF
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ATOMIC_POSITIONS (alat)
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Au 0.00 0.00 0.00
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K_POINTS AUTOMATIC
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4 4 4 1 1 1
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EOF
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$ECHO " running the scf calculation for PAW-Au with spin-orbit...\c"
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$PW_COMMAND < Au.scf_rel.in > Au.scf_rel.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.phX_rel.in1 << 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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max_seconds=15,
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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 the phonon calculation for PAW-Au at X...\c"
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$PH_COMMAND < Au.phX_rel.in1 > Au.phX_rel.out1
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# phonon calculation at X
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cat > Au.phX_rel.in2 << EOF
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phonons of Au at X
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&inputph
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tr2_ph=1.0d-14,
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prefix='gold',
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recover=.true.,
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fildyn='AuX.dyn',
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outdir='$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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$ECHO " recovering the phonon calculation for PAW-Au at X...\c"
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$PH_COMMAND < Au.phX_rel.in2 > Au.phX_rel.out2
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check_failure $?
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$ECHO " done"
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/copper*
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rm -rf $TMP_DIR/_ph0/copper*
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$ECHO " done"
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$ECHO
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# self-consistent calculation for PAW Cu PBE with PAW-PP
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cat > Cu.scf_pbe.in << EOF
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&control
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calculation='scf',
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restart_mode='from_scratch',
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prefix='copper',
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pseudo_dir = '$PSEUDO_DIR/',
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outdir='$TMP_DIR/'
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/
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&system
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ibrav = 2, celldm(1) =6.90, nat= 1, ntyp= 1,
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occupations='smearing',
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smearing='mv',
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degauss=0.01,
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ecutwfc = 30.0
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ecutrho = 700.0
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/
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&electrons
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mixing_beta = 0.7
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conv_thr = 1.0d-9
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/
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ATOMIC_SPECIES
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Cu 0.0 Cu.pbe-kjpaw.UPF
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ATOMIC_POSITIONS (alat)
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Cu 0.00 0.00 0.00
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K_POINTS AUTOMATIC
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4 4 4 1 1 1
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EOF
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$ECHO " running the scf calculation for PAW-Cu with GGA-PBE...\c"
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$PW_COMMAND < Cu.scf_pbe.in > Cu.scf_pbe.out
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check_failure $?
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$ECHO " done"
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# single mode phonon calculation at X
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cat > Cu.phX_pbe_one_mode.in1 << EOF
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phonons of Cu at X
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&inputph
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tr2_ph=1.0d-14,
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prefix='copper',
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max_seconds=12,
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modenum=2,
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fildyn='Cux.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 the phonon calculation for one mode PAW-Cu at X...\c"
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$PH_COMMAND < Cu.phX_pbe_one_mode.in1 > Cu.phX_pbe_one_mode.out1
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$ECHO " done"
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# single mode phonon calculation at X
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cat > Cu.phX_pbe_one_mode.in2 << EOF
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phonons of Cu at X
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&inputph
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tr2_ph=1.0d-14,
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prefix='copper',
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modenum=2,
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recover=.true.,
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fildyn='Cux.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 " recovering the phonon calculation for one mode PAW-Cu at X...\c"
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$PH_COMMAND < Cu.phX_pbe_one_mode.in2 > Cu.phX_pbe_one_mode.out2
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check_failure $?
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$ECHO " done"
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$ECHO
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$ECHO
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$ECHO "$EXAMPLE_DIR: done"
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