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  1. Input Files for Quantum Espresso
    1. Al.sample.in and Al.pz-vbc.UPF

2. Application  Job script content from Comet (SLURM script)

#!/bin/bash
#SBATCH -p compute
#SBATCH -N 1
#SBATCH -n 16
#SBATCH --mail-user=gw153jobs@scigap.org,eroma.abeysinghe@gmail.com,eroma_a@yahoo.com
#SBATCH --mail-type=ALL 
#SBATCH -A ind123
#SBATCH -t 00:30:00
#SBATCH -J A623521393
#SBATCH -o Quantum_Espresso.stdout
#SBATCH -e Quantum_Espresso.stderr

module load qe 


cd /oasis/scratch/comet/scigap/temp_project/seagrid-workdirs/PROCESS_3f3dfd78-fe1d-4834-bdfa-f3e09b244b44

/opt/qe/bin/pw.x < Al.sample.in > Al.sample.out