run-bi2te3

#!/bin/sh

# problem specific parameters
prefix='bi2te3'
pseudo_bi='Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF'
pseudo_te='Te.rel-pbe-dn-kjpaw_psl.0.2.2.UPF'
ecutwfc=56.0
ecutrho=457.0
num_kx=8
num_ky=8
num_kz=8
num_band=90

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
. set-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 pw2wannier90.x"
WANNIER_BIN_LIST="wannier90.x postw90.x"
PSEUDO_LIST="$pseudo_bi, $pseudo_te"
TMP_ROOT_DIR="$THIS_DIR/temp"
TMP_DIR="$THIS_DIR/temp/$prefix"
IN_DIR="$THIS_DIR/in/$prefix"
OUT_DIR="$THIS_DIR/out/$prefix"

$ECHO
$ECHO "  Quantum ESSPRESSO executables directory: $BIN_DIR"
$ECHO "  Wannier90 executables directory:         $WANNIER_PATH"
$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 "$BIN_DIR" "$WANNIER_PATH" "$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_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 wannier executables
 for FILE in $WANNIER_BIN_LIST ; do
     if test ! -x $WANNIER_PATH/$FILE ; then
         $ECHO
         $ECHO "ERROR: $WANNIER_PATH/$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"

PARA_PREFIX="mpirun -np 12"

# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
BANDS_COMMAND="$PARA_PREFIX $BIN_DIR/bands.x $PARA_POSTFIX"
PW2WANNIER90_COMMAND="$PARA_PREFIX $BIN_DIR/pw2wannier90.x $PARA_POSTFIX"
WANNIER90_COMMAND="$PARA_PREFIX $WANNIER_PATH/wannier90.x $PARA_POSTFIX"
POSTW90_COMMAND="$PARA_PREFIX $WANNIER_PATH/postw90.x $PARA_POSTFIX"

$ECHO
$ECHO "  running pw.x as:       $PW_COMMAND"
$ECHO "  running bands.x as:    $BANDS_COMMAND"
$ECHO "  running pw2wannier90.x $PW2WANNIER90_COMMAND"
$ECHO "  running wannier90.x    $WANNIER90_COMMAND"
$ECHO "  running postw90.x      $POSTW90_COMMAND"
$ECHO

# $ECHO "  running the structural relaxation...\c"
# . $IN_DIR/$prefix.rlx
# check_failure $?
# $ECHO " done"

# $ECHO "  running the scf calculation...\c"
# . $IN_DIR/$prefix.scf
# check_failure $?
# $ECHO " done"

# $ECHO "  running the nscf calculation...\c"
# . $IN_DIR/$prefix.nscf
# check_failure $?
# $ECHO " done"

# cp $IN_DIR/$prefix.win $prefix.win
# $ECHO "  generating the list of required overlaps...\c"
# $WANNIER_PATH/wannier90.x -pp $prefix
# check_failure $?
# $ECHO " done"

# $ECHO "  computing overlaps...\c"
# . $IN_DIR/$prefix.pw2wan
# check_failure $?
# $ECHO " done"

# cp $IN_DIR/$prefix.win $prefix.win
# $ECHO "  computing maximally localized Wannier functions...\c"
# $WANNIER_PATH/wannier90.x $prefix
# check_failure $?
# $ECHO " done"

cp $IN_DIR/$prefix.win $prefix.win
$ECHO "  computing spin Hall conductivity...\c"
mpirun -np 12 $WANNIER_PATH/postw90.x $prefix 
check_failure $?
$ECHO " done"


# cd $THIS_DIR
# end of file