CASTEP Installations on Tetralith & Sigma

The CASTEP installations are generally maintained by Weine Olovsson (weiol@nsc.liu.se).

“CASTEP is a leading code for calculating the properties of materials from first principles. Using density functional theory, it can simulate a wide range of properties of materials proprieties including energetics, structure at the atomic level, vibrational properties, electronic response properties etc. In particular it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra.”

To use the NSC installations one needs to be covered by a valid license, for more information see this link.

Example batch script

A minimum batch script for running CASTEP looks e.g. like this:

#!/bin/bash
#SBATCH -n 32
#SBATCH -t 12:00:00
#SBATCH -J jobname
#SBATCH -A naiss-xxx-yyy

module load CASTEP/22.1.1-nsc1-intel-2021.3.0-oneapi
mpprun castep.mpi jobname

Available modules

The latest installed version is:

CASTEP/22.1.1-nsc1-intel-2021.3.0-oneapi

Older CASTEP modules:

CASTEP/19.1.1-nsc1-intel-2018b