Quantum ESPRESSO

Overview

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

Usage

To use Quantum Espresso, check for all available versions with  

$ module avail qe

and the enter the appropriate version

$ module load qe/6.6

To understand more about modules see our module help document.

Espresso should be run via a batch script under the queueing system. Set up a script file similar to the following file we have called jobscript:

#!/bin/bash

#PBS -l walltime=12:00:00
#PBS -l ncpus=4
#PBS -l mem=10gb
#PBS -l software=qe
#PBS -l jobfs=2GB
#PBS -l wd

# Load module, always specify version number.
module load qe/6.6

# Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job
# needs access to `/scratch/ab12/` and `/g/data/yz98/`. Details on:
# https://opus.nci.org.au/display/Help/PBS+Directives+Explained

mpirun pw.x < input > output 2>&1

To submit the job then use:

$ qsub jobscript