quantum-espresso/PP/examples/pw2gw_example/run_example

#!/bin/sh

# run from directory where this script is
cd `dirname $0`
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 the pw2gw.x postprocessing codes to"
$ECHO "calculate the linear response optical properties for two-dimensional BN"

# set the needed environment variables
. ../../../environment_variables

# required executables and pseudopotentials
BIN_LIST="pw.x pw2gw.x"
PSEUDO_LIST="B.pz-vbc.UPF N.pz-vbc.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 gnuplot
GP_COMMAND=`which gnuplot 2>/dev/null`
if [ "$GP_COMMAND" = "" ]; then
        $ECHO
        $ECHO "gnuplot not in PATH"
        $ECHO "Results will not be plotted"
fi

# 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 $PARA_POSTFIX"
PW2GW_COMMAND="$PARA_PREFIX $BIN_DIR/pw2gw.x $PARA_POSTFIX"
$ECHO
$ECHO "  running pw.x as:       $PW_COMMAND"
$ECHO "  running pw2gw.x as:    $PW2GW_COMMAND"
$ECHO

# self-consistent calculation
cat > bn.scf.in << EOF
&control
    calculation       = 'scf'
    restart_mode      = 'from_scratch'
    prefix            = 'bn'
    tstress           = .true.
    tprnfor           = .true.
    pseudo_dir        = '$PSEUDO_DIR'
    outdir            = '$TMP_DIR'
    verbosity         = 'high'
    disk_io = 'minimal'
/
&system
    ibrav             = 4
    celldm(1)         = 4.68
    celldm(3)         = 6
    nat               = 2
    ntyp              = 2
    ecutwfc           = 40
    nbnd              = 20
/
&electrons
    conv_thr          = 1.0d-8
    mixing_mode       = 'plain'
    mixing_beta       = 0.7d0
/
&ions
    ion_dynamics='bfgs',
    upscale=10
/

ATOMIC_SPECIES
B   10.811  B.pz-vbc.UPF
N   14.067  N.pz-vbc.UPF

ATOMIC_POSITIONS {alat}
B     0.000000000   0.577350300   0.00
N     0.500000000   0.288675100   0.00

K_POINTS {automatic}
12 12 1   1 1 1
EOF
$ECHO "  running the scf calculation...\c"
$PW_COMMAND < bn.scf.in > bn.scf.out
check_failure $?
$ECHO " done"

# non self-consistent calculation
cat > bn.nscf.in << EOF
&control
    calculation       = 'nscf'
    restart_mode      = 'from_scratch'
    prefix            = 'bn'
    tstress           = .true.
    tprnfor           = .true.
    pseudo_dir        = '$PSEUDO_DIR'
    outdir            = '$TMP_DIR'
    verbosity         = 'high'
    disk_io = 'minimal'
/
&system
    ibrav             = 4
    celldm(1)         = 4.68
    celldm(3)         = 6
    nat               = 2
    ntyp              = 2
    ecutwfc           = 40
    nbnd              = 25
/
&electrons
    conv_thr          = 1.0d-8
    mixing_mode       = 'plain'
    mixing_beta       = 0.7d0
/
&ions
    ion_dynamics='bfgs',
    upscale=10
/

ATOMIC_SPECIES
B   10.811  B.pz-vbc.UPF
N   14.067  N.pz-vbc.UPF

ATOMIC_POSITIONS {alat}
B     0.000000000   0.577350300   0.00
N     0.500000000   0.288675100   0.00

K_POINTS {automatic}
50 50 1   1 1 1
EOF
$ECHO "  running the nscf calculation...\c"
$PW_COMMAND < bn.nscf.in > bn.nscf.out
check_failure $?
$ECHO " done"

# post-processing for optical properties
cat > bn.pw2gw.in <<EOF
&inputpp
  prefix='bn',
  outdir='$TMP_DIR',
  qplda=.false.,
  vxcdiag=.false.,
  vkb=.false.,
  Emin=0.0,
  Emax=25.0,
  DeltaE=0.05,
/
EOF
$ECHO "  running pw2gw.x to calculate the optical properties...\c"
$PW2GW_COMMAND < bn.pw2gw.in > bn.pw2gw.out
check_failure $?
$ECHO " done"

if [ "$GP_COMMAND" = "" ]; then
    break
else
cat > gnuplot.tmp <<EOF
#!$GP_COMMAND
#
set term pdfcairo enh size 10cm,10cm
set output "bn.opt.pdf"

set xrange [0:25]
set yrange [0:*]

set xlabel "photon energy (eV)"
set ylabel "eps_2"

plot 'epsX.dat' w l lc rgb "black" title 'x', \
     'epsY.dat' w l lc rgb "red" title 'y', \
     'epsZ.dat' w l lc rgb "blue" title 'z', \
     'epsTOT.dat' w l lc rgb "green" title 'average'
EOF
$ECHO "  generating bn.opt.pdf...\c"
$GP_COMMAND < gnuplot.tmp
$ECHO " done"
rm gnuplot.tmp
fi

$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/bn.*

$ECHO
$ECHO "$EXAMPLE_DIR: done"