/usr/share/doc/quantum-espresso/examples/example04/run_example is in quantum-espresso-data 5.0-1.
This file is owned by root:root, with mode 0o755.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 | #!/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/*
$ECHO " done"
# self-consistent calculation
cat > chg.in << EOF
&control
calculation = 'scf'
restart_mode = 'from_scratch'
pseudo_dir = '$PSEUDO_DIR/'
outdir = '$TMP_DIR/'
/
&system
ibrav=1
celldm(1)=7.3699,
nat=5
ntyp=3
nbnd=25
ecutwfc=30.0
occupations = 'fixed'
degauss=0.00
/
&electrons
conv_thr = 1e-12,
mixing_beta=0.3,
/
ATOMIC_SPECIES
Pb 207.2 Pb.pz-d-van.UPF
Ti 47.867 Ti.pz-sp-van_ak.UPF
O 15.9994 O.pz-van_ak.UPF
ATOMIC_POSITIONS
Pb 0.000 0.000 0.010
Ti 0.500 0.500 0.500
O 0.000 0.500 0.500
O 0.500 0.500 0.000
O 0.500 0.000 0.500
K_POINTS {automatic}
4 4 4 1 1 1
EOF
$ECHO " running self-consistent calculation in PbTiO3...\c"
$PW_COMMAND < chg.in > chg.out
check_failure $?
$ECHO " done"
# Berry Phase calculation
cat > BP.in << EOF
&control
calculation = 'nscf'
pseudo_dir = '$PSEUDO_DIR/'
outdir = '$TMP_DIR/'
lberry = .true.
gdir = 3
nppstr = 7
/
&system
ibrav = 1
celldm(1) = 7.3699
nat = 5
ntyp = 3
nbnd = 22
ecutwfc = 30.0
occupations = 'fixed'
degauss = 0.00
/
&electrons
conv_thr = 1e-5
mixing_beta = 0.3
/
ATOMIC_SPECIES
Pb 207.2 Pb.pz-d-van.UPF
Ti 47.867 Ti.pz-sp-van_ak.UPF
O 15.9994 O.pz-van_ak.UPF
ATOMIC_POSITIONS
Pb 0.000 0.000 0.010
Ti 0.500 0.500 0.500
O 0.000 0.500 0.500
O 0.500 0.500 0.000
O 0.500 0.000 0.500
K_POINTS {automatic}
4 4 7 1 1 1
EOF
$ECHO " running Berry Phase calculation for PbTiO3...\c"
$PW_COMMAND < BP.in > BP.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR: done"
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