CASTEP

Guidance last updated: 20 October 2026

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 material properties 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.

Documentation: https://castep-docs.github.io/castep-docs/

Licensing

CASTEP is available under a free-of-charge academic licence.

Interactive Usage

After connecting to Stanage (see Establishing a SSH connection), start an interactive session:

salloc

CASTEP can be made available by running:

module load CASTEP/25.1.2-foss-2024a

With the module loaded, list the available executables using:

ls "$EBROOTCASTEP/bin"

Run calculations with srun within an interactive session or a batch job.

Batch Submission - Parallel

The parallel executable is castep.mpi. The following example batch submission script uses four MPI tasks on one node. Run it from a directory containing graphite.cell and graphite.param, prepared following the CASTEP band structure tutorial. Enable write_orbitals: true in the parameter file for orbitals2bands.

#!/bin/bash
#SBATCH --mem-per-cpu=2000
#SBATCH --time=00:30:00
#SBATCH --nodes=1
#SBATCH --ntasks=4
#SBATCH --cpus-per-task=1
#Email notifications to me@somedomain.com
#SBATCH --mail-user=me@somedomain.com
#Email notifications if the job fails
#SBATCH --mail-type=FAIL
#SBATCH --job-name=castep_graphite

module load CASTEP/25.1.2-foss-2024a
export OMP_NUM_THREADS=1

srun --export=ALL castep.mpi graphite
cp graphite.bands graphite.bands.orig
srun --export=ALL --ntasks=1 orbitals2bands graphite

Installation notes

CASTEP was installed using Easybuild, build details can be found in $EBROOTCASTEP/easybuild with a given module loaded.

Direct dependencies for latest version of CASTEP