#!/usr/bin/env bash

#
PW="$HOME/espresso-5.0/bin/pw.x"
PW2BGW="$HOME/espresso-5.0/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 ..
#
cd ./3-wfnq
$MPIRUN $PW -in ./in &> ./out
$MPIRUN $PW2BGW -in ./pp_in &> ./pp_out
rm ./*.wfc*
cd ..
#
cd ./4-wfn_fi
$MPIRUN $PW -in ./in &> ./out
$MPIRUN $PW2BGW -in ./pp_in &> ./pp_out
rm ./*.wfc*
cd ..
#
