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QuantumESPRESSO

An integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale.

Homepage Version(s): 6.5

QuantumESPRESSO requires an environment module

In order to use QuantumESPRESSO, you must first load the appropriate environment module: 

module load gnu openmpi

Required Modules#

If you are running QuantumESPRESSO in serial, then you only need to load the gnu module. 

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$ module load gnu
If you are running QuantumESPRESSO in parallel, you will need to load the gnu and openmpi modules. 
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$ module load gnu openmpi

Executable Naming Note#

QuantumESPRESSO executables built with OpenMPI have a _openmpi suffix. Be sure to use the correct version based on your execution method:

  • Serial: pw.x
  • Parallel: pw.x_openmpi

Example: Job Submit Script for QuantumESPRESSO#

Replace run_example with the name of your QuantumESPRESSO job script. 

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#!/bin/bash
#SBATCH -J "QE_example"
#SBATCH -A genacc_q
#SBATCH -n 24
#SBATCH --mem-per-cpu=4000M
#SBATCH -t 01:00:00

module purge
module load gnu openmpi

./run_example

Additional Resources#

  • QuantumESPRESSO Tutorials: A collection of tutorials on how to set up and run calculations using QuantumESPRESSO.
  • QuantumESPRESSO Examples: A set of example input files and scripts for various types of calculations. These can also be used to ensure your submit script is set up correctly.