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).
To use Quantum Espresso, check for all available versions with
$ module avail qe
and the enter the appropriate version
$ module load qe/6.6
For more details on using modules see our software applications guide.
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/` mpirun pw.x < input > output 2>&1
To submit the job then use:
$ qsub jobscript