Quantum ESPRESSO

Introduction

Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.

The guide shows how to:

prepare a QE job submission script and
submit and run a QE job.

Module information:

module spider quantum

     Versions:
       QuantumESPRESSO/6.5-intel-2020a
       QuantumESPRESSO/6.6-foss-2020b
       QuantumESPRESSO/6.6-intel-2020a
       QuantumESPRESSO/6.7-foss-2020b
       QuantumESPRESSO/6.7-intel-2020a
       QuantumESPRESSO/7.1-foss-2022a
       QuantumESPRESSO/7.1-intel-2022a

Running a Quantum ESPRESSO job

This example assumes you have the QE input file scf.in in the same directory as the submission script.

An example submission script would look as follows - create a file named run-qe.sh containing:

#!/bin/bash

#SBATCH --nodes=1
#SBATCH --ntasks-per-node=48
#SBATCH --mem-per-cpu=8000
#SBATCH --partition=short
#SBATCH --time=12:00:00
#SBATCH --job-name=QE-Test

module purge
module load QuantumESPRESSO/6.7-foss-2020b

mpirun pw.x < scf.in > scf.out

To launch into execution, issue the command:

sbatch run-qe.sh