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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 espresso

and the enter the appropriate version

module load espresso/6.2.1

See (more info).

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=4gb
#PBS -l software=espresso
#PBS -l jobfs=2GB
#PBS -l wd

module load espresso/6.2.1

export TMP_DIR=$PBS_JOBFS
mpirun pw.x < input > output 2>&1

To submit the job then use:

qsub jobscript

An online user's guide for quantum ESPRESSO can be found here (in pdf).