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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 $NETWORK_PSEUDO/$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"
$ECHO
cat > c4h6.pw.metaGGA.in << EOF
&control
calculation='scf',
restart_mode='from_scratch',
pseudo_dir='$PSEUDO_DIR/',
outdir='$TMP_DIR/',
tprnfor=.true.
tstress=.true.
/
&system
ibrav=1, celldm(1)=8.00,
nat=10, ntyp=2, nbnd=11,
ecutwfc=30.0,
/
&electrons
/
ATOMIC_SPECIES
H 1.007825035 H.tpss-mt.UPF
C 12.00 C.tpss-mt.UPF
ATOMIC_POSITIONS bohr
H -0.271695E+01 -0.245822E+01 0.236174E+01
H -0.291292E+01 0.249129E+01 0.952936E+00
H 0.203629E+01 -0.270414E+01 -0.104887E+01
H 0.310911E+01 -0.162987E+01 0.189331E+01
H 0.244815E+01 0.263846E+01 0.332670E+00
H 0.940835E+00 0.160187E+01 -0.258377E+01
C -0.121505E+01 -0.130902E+01 0.131661E+01
C -0.136126E+01 0.116614E+01 0.825189E+00
C 0.154872E+01 -0.143358E+01 0.510627E+00
C 0.109484E+01 0.137081E+01 -0.496954E+00
K_POINTS Gamma
EOF
$ECHO " running the pw.x SCF calculation...\c"
$PW_COMMAND < c4h6.pw.metaGGA.in > c4h6.pw.metaGGA.out
check_failure $?
$ECHO " done"
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/pwscf*
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR : done"
|
