#!/bin/bash -l
#SBATCH --job-name=QE_UN
#SBATCH --account=def-szpunarb
#SBATCH --nodes=1           # Number of nodes, ph only runs on 1
#SBATCH --ntasks-per-node=40     # MPI tasks per node
#SBATCH --mem=191000M            # all memory on big node 
#SBATCH --time=48:00:00          # time (HH:MM:Sec)

module load nixpkgs/16.09  intel/2018.3  openmpi/3.1.2
module load quantumespresso/6.4

echo "PWscf started at: `date`" 
srun pw.x < scf.in  > scf.out