CASTEP

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.

Installations on NSC systems

Tetralith and Sigma

CASTEP is available via the module system on Tetralith and Sigma. For more information about available versions, please see the Tetralith and Sigma Software list

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

Installations on NSC systems

Tetralith & Sigma

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