#!/usr/bin/env bash

#edit these lines as needed
QEPATH=$HOME/espresso-5.0
PW=$QEPATH/bin/pw.x
PW2BGW=$QEPATH/bin/pw2bgw.x

# put argument for number of procs here too if needed, e.g. -n 8
MPIRUN="mpirun"
###############################################################################
cd ./1-scf
$MPIRUN $PW -in ./in &> ./out
rm ./*.wfc*
cd ..
#
cd ./2-wfn
$MPIRUN $PW -in ./in &> ./out
$MPIRUN $PW2BGW -in ./pp_in &> ./pp_out
rm ./*.wfc*
cd ..
#
