mirror of https://gitlab.com/QEF/q-e.git
167 lines
3.8 KiB
Bash
Executable File
167 lines
3.8 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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$ECHO "This example shows how to calculate the polarization via Berry Phase"
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$ECHO "in PbTiO3 (contributed by the Vanderbilt Group in Rutgers University)."
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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"
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PSEUDO_LIST="Pb.pz-d-van.UPF Ti.pz-sp-van_ak.UPF O.pz-van_ak.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 $PARA_POSTFIX"
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$ECHO
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$ECHO " running pw.x as: $PW_COMMAND"
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$ECHO
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# self-consistent calculation
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cat > chg.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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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=1
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celldm(1)=7.3699,
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nat=5
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ntyp=3
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nbnd=25
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ecutwfc=30.0
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occupations = 'fixed'
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degauss=0.00
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/
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&electrons
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conv_thr = 1e-12,
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mixing_beta=0.3,
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/
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ATOMIC_SPECIES
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Pb 207.2 Pb.pz-d-van.UPF
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Ti 47.867 Ti.pz-sp-van_ak.UPF
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O 15.9994 O.pz-van_ak.UPF
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ATOMIC_POSITIONS alat
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Pb 0.000 0.000 0.010
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Ti 0.500 0.500 0.500
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O 0.000 0.500 0.500
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O 0.500 0.500 0.000
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O 0.500 0.000 0.500
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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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$ECHO " running self-consistent calculation in PbTiO3...\c"
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$PW_COMMAND < chg.in > chg.out
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check_failure $?
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$ECHO " done"
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# Berry Phase calculation
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cat > BP.in << EOF
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&control
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calculation = 'nscf'
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pseudo_dir = '$PSEUDO_DIR/'
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outdir = '$TMP_DIR/'
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lberry = .true.
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gdir = 3
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nppstr = 7
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/
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&system
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ibrav = 1
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celldm(1) = 7.3699
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nat = 5
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ntyp = 3
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nbnd = 22
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ecutwfc = 30.0
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occupations = 'fixed'
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degauss = 0.00
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/
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&electrons
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conv_thr = 1e-5
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mixing_beta = 0.3
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/
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ATOMIC_SPECIES
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Pb 207.2 Pb.pz-d-van.UPF
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Ti 47.867 Ti.pz-sp-van_ak.UPF
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O 15.9994 O.pz-van_ak.UPF
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ATOMIC_POSITIONS alat
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Pb 0.000 0.000 0.010
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Ti 0.500 0.500 0.500
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O 0.000 0.500 0.500
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O 0.500 0.500 0.000
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O 0.500 0.000 0.500
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K_POINTS {automatic}
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4 4 7 1 1 1
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EOF
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$ECHO " running Berry Phase calculation for PbTiO3...\c"
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$PW_COMMAND < BP.in > BP.out
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check_failure $?
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$ECHO " done"
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/pwscf*
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$ECHO " done"
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$ECHO
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$ECHO "$EXAMPLE_DIR: done"
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