mirror of https://gitlab.com/QEF/q-e.git
421 lines
7.5 KiB
Bash
Executable File
421 lines
7.5 KiB
Bash
Executable File
#!/bin/sh
|
|
|
|
# run from directory where this script is
|
|
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
|
|
EXAMPLE_DIR=`pwd`
|
|
|
|
# check whether echo has the -e option
|
|
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
|
|
|
|
$ECHO
|
|
$ECHO "$EXAMPLE_DIR : starting"
|
|
$ECHO
|
|
$ECHO "This example shows how to calculate the polarization via Berry Phase"
|
|
$ECHO "in PbTiO3 (contributed by the Vanderbilt Group in Rutgers University)."
|
|
|
|
# set the needed environment variables
|
|
. ../../../environment_variables
|
|
|
|
# required executables and pseudopotentials
|
|
BIN_LIST="pw.x"
|
|
PSEUDO_LIST="Pb.pz-d-van.UPF Ti.pz-sp-van_ak.UPF O.pz-van_ak.UPF"
|
|
|
|
$ECHO
|
|
$ECHO " executables directory: $BIN_DIR"
|
|
$ECHO " pseudo directory: $PSEUDO_DIR"
|
|
$ECHO " temporary directory: $TMP_DIR"
|
|
$ECHO " checking that needed directories and files exist...\c"
|
|
|
|
# check for directories
|
|
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
|
|
if test ! -d $DIR ; then
|
|
$ECHO
|
|
$ECHO "ERROR: $DIR not existent or not a directory"
|
|
$ECHO "Aborting"
|
|
exit 1
|
|
fi
|
|
done
|
|
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
|
|
if test ! -d $DIR ; then
|
|
mkdir $DIR
|
|
fi
|
|
done
|
|
cd $EXAMPLE_DIR/results
|
|
|
|
# check for executables
|
|
for FILE in $BIN_LIST ; do
|
|
if test ! -x $BIN_DIR/$FILE ; then
|
|
$ECHO
|
|
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
|
|
$ECHO "Aborting"
|
|
exit 1
|
|
fi
|
|
done
|
|
|
|
# check for pseudopotentials
|
|
for FILE in $PSEUDO_LIST ; do
|
|
if test ! -r $PSEUDO_DIR/$FILE ; then
|
|
$ECHO
|
|
$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
|
|
$WGET $PSEUDO_DIR/$FILE \
|
|
http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null
|
|
fi
|
|
if test $? != 0; then
|
|
$ECHO
|
|
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
|
|
$ECHO "Aborting"
|
|
exit 1
|
|
fi
|
|
done
|
|
$ECHO " done"
|
|
|
|
# how to run executables
|
|
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
|
|
$ECHO
|
|
$ECHO " running pw.x as: $PW_COMMAND"
|
|
$ECHO
|
|
|
|
# clean TMP_DIR
|
|
$ECHO " cleaning $TMP_DIR...\c"
|
|
rm -rf $TMP_DIR/*
|
|
$ECHO " done"
|
|
|
|
# self-consistent calculation
|
|
cat > chg.xml << EOF
|
|
<?xml version="1.0" encoding="UTF-8"?>
|
|
|
|
<input calculation="scf">
|
|
|
|
<cell type="qecell">
|
|
<qecell ibrav="1" alat="7.3699">
|
|
<real rank="1" n1="5">
|
|
0.0 0.0 0.0 0.0 0.0
|
|
</real>
|
|
</qecell>
|
|
</cell>
|
|
|
|
<atomic_species ntyp="3">
|
|
<specie name="Pb">
|
|
<property name="mass">
|
|
<real>207.2</real>
|
|
</property>
|
|
<property name="pseudofile">
|
|
<string>Pb.pz-d-van.UPF</string>
|
|
</property>
|
|
</specie>
|
|
<specie name="Ti">
|
|
<property name="mass">
|
|
<real>47.867</real>
|
|
</property>
|
|
<property name="pseudofile">
|
|
<string>Ti.pz-sp-van_ak.UPF</string>
|
|
</property>
|
|
</specie>
|
|
<specie name="O">
|
|
<property name="mass">
|
|
<real>15.9994</real>
|
|
</property>
|
|
<property name="pseudofile">
|
|
<string>O.pz-van_ak.UPF</string>
|
|
</property>
|
|
</specie>
|
|
</atomic_species>
|
|
|
|
<atomic_list units="alat" nat="5" >
|
|
<atom name="Pb">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.000 0.000 0.010
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Ti">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.500 0.500 0.500
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.000 0.500 0.500
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.500 0.500 0.000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.500 0.000 0.500
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
</atomic_list>
|
|
|
|
|
|
<field name="InputOutput">
|
|
|
|
<parameter name="restart_mode">
|
|
<string>
|
|
from_scratch
|
|
</string>
|
|
</parameter>
|
|
|
|
<parameter name="pseudo_dir">
|
|
<string>
|
|
$PSEUDO_DIR/
|
|
</string>
|
|
</parameter>
|
|
|
|
<parameter name="outdir">
|
|
<string>
|
|
$TMP_DIR/
|
|
</string>
|
|
</parameter>
|
|
|
|
</field>
|
|
|
|
<field name="Numerics">
|
|
|
|
<parameter name="ecutwfc">
|
|
<real>
|
|
30.0
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="mixing_beta">
|
|
<real>
|
|
0.3
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="conv_thr">
|
|
<real>
|
|
1.0e-12
|
|
</real>
|
|
</parameter>
|
|
|
|
</field>
|
|
|
|
<field name="Options">
|
|
|
|
<parameter name="occupations">
|
|
<string>
|
|
fixed
|
|
</string>
|
|
</parameter>
|
|
|
|
<parameter name="degauss">
|
|
<real>
|
|
0.00
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="nbnd">
|
|
<integer>
|
|
25
|
|
</integer>
|
|
</parameter>
|
|
|
|
</field>
|
|
|
|
<k_points type="automatic">
|
|
<mesh>
|
|
<integer rank="1" n1="6">
|
|
4 4 4 1 1 1
|
|
</integer>
|
|
</mesh>
|
|
</k_points>
|
|
</input>
|
|
EOF
|
|
$ECHO " running self-consistent calculation in PbTiO3...\c"
|
|
$PW_COMMAND < chg.xml > chg.out
|
|
check_failure $?
|
|
$ECHO " done"
|
|
|
|
# Berry Phase calculation
|
|
cat > BP.xml << EOF
|
|
<?xml version="1.0" encoding="UTF-8"?>
|
|
|
|
<input calculation="nscf">
|
|
|
|
<cell type="qecell">
|
|
<qecell ibrav="1" alat="7.3699">
|
|
<real rank="1" n1="5">
|
|
0.0 0.0 0.0 0.0 0.0
|
|
</real>
|
|
</qecell>
|
|
</cell>
|
|
|
|
<atomic_species ntyp="3">
|
|
<specie name="Pb">
|
|
<property name="mass">
|
|
<real>207.2</real>
|
|
</property>
|
|
<property name="pseudofile">
|
|
<string>Pb.pz-d-van.UPF</string>
|
|
</property>
|
|
</specie>
|
|
<specie name="Ti">
|
|
<property name="mass">
|
|
<real>47.867</real>
|
|
</property>
|
|
<property name="pseudofile">
|
|
<string>Ti.pz-sp-van_ak.UPF</string>
|
|
</property>
|
|
</specie>
|
|
<specie name="O">
|
|
<property name="mass">
|
|
<real>15.9994</real>
|
|
</property>
|
|
<property name="pseudofile">
|
|
<string>O.pz-van_ak.UPF</string>
|
|
</property>
|
|
</specie>
|
|
</atomic_species>
|
|
|
|
<atomic_list units="alat" nat="5" >
|
|
<atom name="Pb">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.000 0.000 0.010
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="Ti">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.500 0.500 0.500
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.000 0.500 0.500
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.500 0.500 0.000
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
<atom name="O">
|
|
<position>
|
|
<real rank="1" n1="3">
|
|
0.500 0.000 0.500
|
|
</real>
|
|
</position>
|
|
</atom>
|
|
</atomic_list>
|
|
|
|
|
|
<field name="InputOutput">
|
|
|
|
<parameter name="pseudo_dir">
|
|
<string>
|
|
$PSEUDO_DIR/
|
|
</string>
|
|
</parameter>
|
|
|
|
<parameter name="outdir">
|
|
<string>
|
|
$TMP_DIR/
|
|
</string>
|
|
</parameter>
|
|
|
|
</field>
|
|
|
|
<field name="Numerics">
|
|
|
|
<parameter name="ecutwfc">
|
|
<real>
|
|
30.0
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="mixing_beta">
|
|
<real>
|
|
0.3
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="conv_thr">
|
|
<real>
|
|
1.0e-5
|
|
</real>
|
|
</parameter>
|
|
|
|
</field>
|
|
|
|
<field name="Options">
|
|
|
|
<parameter name="occupations">
|
|
<string>
|
|
fixed
|
|
</string>
|
|
</parameter>
|
|
|
|
<parameter name="degauss">
|
|
<real>
|
|
0.00
|
|
</real>
|
|
</parameter>
|
|
|
|
<parameter name="nbnd">
|
|
<integer>
|
|
22
|
|
</integer>
|
|
</parameter>
|
|
|
|
</field>
|
|
|
|
<field name="Fields">
|
|
|
|
<parameter name="lberry">
|
|
<logical>
|
|
true
|
|
</logical>
|
|
</parameter>
|
|
|
|
<parameter name="gdir">
|
|
<integer>
|
|
3
|
|
</integer>
|
|
</parameter>
|
|
|
|
<parameter name="nppstr">
|
|
<integer>
|
|
7
|
|
</integer>
|
|
</parameter>
|
|
|
|
</field>
|
|
|
|
<k_points type="automatic">
|
|
<mesh>
|
|
<integer rank="1" n1="6">
|
|
4 4 7 1 1 1
|
|
</integer>
|
|
</mesh>
|
|
</k_points>
|
|
</input>
|
|
EOF
|
|
$ECHO " running Berry Phase calculation for PbTiO3...\c"
|
|
$PW_COMMAND < BP.xml > BP.out
|
|
check_failure $?
|
|
$ECHO " done"
|
|
|
|
$ECHO
|
|
$ECHO "$EXAMPLE_DIR: done"
|