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|
#!/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 use pw.x to perform SCF"
$ECHO "simulation of C4H6 with TPSS metaGGA Exc."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x"
PSEUDO_LIST="C.tpss-mt.UPF H.tpss-mt.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"
cat > c4h6.pw.metaGGA.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>
<input calculation="scf">
<cell type="qecell">
<qecell ibrav="1" alat="8.00">
<real rank="1" n1="5">
0.0 0.0 0.0 0.0 0.0
</real>
</qecell>
</cell>
<atomic_species ntyp="2">
<specie name="H">
<property name="mass">
<real>1.007825035</real>
</property>
<property name="pseudofile">
<string>H.tpss-mt.UPF</string>
</property>
</specie>
<specie name="C">
<property name="mass">
<real>12.00</real>
</property>
<property name="pseudofile">
<string>C.tpss-mt.UPF</string>
</property>
</specie>
</atomic_species>
<atomic_list units="bohr" nat="10" >
<atom name="H">
<position>
<real rank="1" n1="3">
-0.271695E+01 -0.245822E+01 0.236174E+01
</real>
</position>
</atom>
<atom name="H">
<position>
<real rank="1" n1="3">
-0.291292E+01 0.249129E+01 0.952936E+00
</real>
</position>
</atom>
<atom name="H">
<position>
<real rank="1" n1="3">
0.203629E+01 -0.270414E+01 -0.104887E+01
</real>
</position>
</atom>
<atom name="H">
<position>
<real rank="1" n1="3">
0.310911E+01 -0.162987E+01 0.189331E+01
</real>
</position>
</atom>
<atom name="H">
<position>
<real rank="1" n1="3">
0.244815E+01 0.263846E+01 0.332670E+00
</real>
</position>
</atom>
<atom name="H">
<position>
<real rank="1" n1="3">
0.940835E+00 0.160187E+01 -0.258377E+01
</real>
</position>
</atom>
<atom name="C">
<position>
<real rank="1" n1="3">
-0.121505E+01 -0.130902E+01 0.131661E+01
</real>
</position>
</atom>
<atom name="C">
<position>
<real rank="1" n1="3">
-0.136126E+01 0.116614E+01 0.825189E+00
</real>
</position>
</atom> <atom name="C">
<position>
<real rank="1" n1="3">
0.154872E+01 -0.143358E+01 0.510627E+00
</real>
</position>
</atom> <atom name="C">
<position>
<real rank="1" n1="3">
0.109484E+01 0.137081E+01 -0.496954E+00
</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>
<parameter name="tstress">
<logical>
true
</logical>
</parameter>
<parameter name="tprnfor">
<logical>
true
</logical>
</parameter>
</field>
<field name="Numerics">
<parameter name="ecutwfc">
<real>
30.0
</real>
</parameter>
</field>
<field name="Options">
<parameter name="nbnd">
<integer>
11
</integer>
</parameter>
</field>
<k_points type="gamma">
</k_points>
</input>
EOF
$ECHO " running the pw.x SCF calculation...\c"
$PW_COMMAND < c4h6.pw.metaGGA.xml > c4h6.pw.metaGGA.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR : done"
|
