CASTEP Installations on Tetralith & Sigma

The CASTEP installations are generally maintained by Weine Olovsson (

"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:

#SBATCH -n 32
#SBATCH -t 12:00:00
#SBATCH -J jobname
#SBATCH -A SNIC-xxx-yyy

module load CASTEP/19.1.1-nsc1-intel-2018b
mpprun castep.mpi jobname

User Area

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System status

Everything OK!

No reported problems


NSC Express