run

#!/bin/sh

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 "The Band Structure of Monolayer Black Phosphorus (Phosphorene)"
$ECHO 

# set the needed environment variables
. ~/code/espresso6.0/environment_variables
# override pseudopotential path
PSEUDO_DIR=$THIS_DIR/pseudo

# required executables and pseudopotentials
BIN_LIST="pw.x pp.x bands.x plotrho.x projwfc.x"
PSEUDO_LIST="P.rel-pbe-nl-kjpaw_psl.1.0.0.UPF" # P.rel-pbe-nl-kjpaw_psl.1.0.0.UPF, P.pbe-n-kjpaw_psl.1.0.0.UPF
TMP_DIR="$THIS_DIR/tempdir"

$ECHO
$ECHO "  executables directory: $BIN_DIR"
$ECHO "  pseudo 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_DIR" "$THIS_DIR/results-nonrel" ; do
    if test ! -d $DIR ; then
        mkdir $DIR
    fi
done
cd $THIS_DIR/results-nonrel

# 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...\n"
            $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 $PARA_POSTFIX"
BANDS_COMMAND="$PARA_PREFIX $BIN_DIR/bands.x $PARA_POSTFIX"
PROJ_COMMAND="$PARA_PREFIX $BIN_DIR/projwfc.x $PARA_POSTFIX"
PP_COMMAND="$PARA_PREFIX $BIN_DIR/pp.x $PARA_POSTFIX"
PLOTRHO_COMMAND="$PARA_PREFIX $BIN_DIR/plotrho.x $PARA_POSTFIX"

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

# set paramters shared among all modules
atom='P'
prefix='phosphorene'
pseudo='P.rel-pbe-nl-kjpaw_psl.1.0.0.UPF'
ecutwfc=34.0
num_k=6
soc='.TRUE.'
if [ "$soc" == ".TRUE." ]; 
then
    num_band=32
else
    num_band=16
fi  
efield='.TRUE.'
efield_amp=4.0d-3

# clean TMP_DIR and RESULTS
# $ECHO "  cleaning up temporary files...\c"
# rm -rf $TMP_DIR/$prefix*
# rm -rf $THIS_DIR/results-nonrel/$prefix*
# $ECHO " done"

# variable-cell relaxation
# . ../bash/vc-relax
# relaxation
# . ../bash/relax
# self-consistent field calculation
. ../bash/scf
# band structure calculation along high-symmetry lines
# . ../bash/band
# post-processing for band structure
# . ../bash/bands
# non-self-consistent calculation 
# . ../bash/nscf    
# projected wave functions 
# . ../bash/proj
# post processing charge density 
# . ../bash/pp