run-c-efield

#!/bin/sh

# problem specific parameters
prefix='graphene'
pseudo_c='C.rel-pbe-n-kjpaw_psl.1.0.0.UPF'
ecutwfc=40.0
ecutrho=326.0
num_kx=10
num_ky=10
num_kz=1
num_bands=16
# electric field 
efield='.TRUE.'
efield_amp=0.0d-2 # in atomic units. 1 a.u. = 36.3609*10^10 V/m

THIS_DIR=`pwd`

# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi

$ECHO
$ECHO "Starting ab initio calculations for $prefix..."
$ECHO 

# set quantum espresso and wannier90 paths
. qe-path
# set environment variables path
ENV_PATH=$QE_PATH/environment_variables
# set the needed environment variables
. $ENV_PATH
# override pseudopotential path
PSEUDO_DIR=$THIS_DIR/pseudo

# required executables, pseudopotentials, and directories
QE_BIN_LIST="pw.x  bands.x"
PSEUDO_LIST="$pseudo_si"
TMP_ROOT_DIR="$THIS_DIR/temp"
TMP_DIR="$THIS_DIR/temp/$prefix-efield"
IN_DIR="$THIS_DIR/in"
OUT_ROOT_DIR="$THIS_DIR/out"
OUT_DIR="$THIS_DIR/out/$prefix-efield"

$ECHO
$ECHO "  Quantum ESSPRESSO executables directory: $BIN_DIR"
$ECHO "  Pseudopotentials directory:              $PSEUDO_DIR"
$ECHO "  Temporary directory:                     $TMP_DIR"
$ECHO "\n  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_ROOT_DIR" "$TMP_DIR" "$OUT_ROOT_DIR" "$OUT_DIR" ; do
    if test ! -d $DIR ; then
        mkdir $DIR
    fi
done
cd $OUT_DIR

# check for qe executables
for FILE in $QE_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 $? != 0; then
        $ECHO
        $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
        $ECHO "Aborting"
        exit 1
    fi
done
$ECHO " done"

# parallelization 
PARA_PREFIX=""
# PARA_PREFIX="mpirun -np 4"

# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
BANDS_COMMAND="$PARA_PREFIX $BIN_DIR/bands.x $PARA_POSTFIX"

$ECHO
$ECHO "  running pw.x as:       $PW_COMMAND"
$ECHO "  running bands.x as:    $BANDS_COMMAND"
$ECHO

$ECHO "  running the initial scf calculation...\c"

swfc="'atomic+random'"
echo "Electric field: $efield_amp a.u."
. $IN_DIR/$prefix-efield.scf
$PW_COMMAND < $prefix.scf.in > $prefix.scf.out
check_failure $?
$ECHO " done"

swfc="'file'"
# for val in 1.4d-2 1.45d-2 1.5d-2 1.55d-2 1.6d-2 1.65d-2 1.7d-2
# for val in 0.2d-2 0.4d-2 0.6d-2 0.8d-2 1.0d-2 1.2d-2 1.4d-2 1.6d-2 1.8d-2 2.0d-2
for val in 0.02d-2 0.04d-2 0.06d-2 0.08d-2 0.10d-2 0.12d-2 0.14d-2 0.16d-2 0.18d-2 0.20d-2
do
    efield_amp=$val 
    echo "Electric field: $efield_amp a.u."
    . $IN_DIR/$prefix-efield.scf
    $PW_COMMAND < $prefix.scf.in > $prefix.scf.out
    check_failure $?
    $ECHO " done"
done


# $ECHO "  running the band calculation...\c"
# . $IN_DIR/$prefix.bands
# $PW_COMMAND < $prefix.bands.in > $prefix.bands.out
# check_failure $?
# $ECHO " done"

# $ECHO "  Post processing bands...\c"
# . $IN_DIR/bands.post
# $BANDS_COMMAND < $prefix.bands.post.in > $prefix.bands.post.out
# check_failure $?
# $ECHO " done"

cd $THIS_DIR
# end of file