CASTEP¶

Warning

The ARCHER2 Service is not yet available. This documentation is in development.

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.

Using CASTEP on ARCHER2¶

CASTEP is only available to users who have a valid CASTEP licence.

Note

Running parallel CASTEP jobs¶

CASTEP can exploit multiple nodes on ARCHER2 and will generally be run in exclusive mode over more than one node.

For example, the following script will run a CASTEP job using 4 nodes (128x4 cores).

Warning

The following SLURM script requires validation

#!/bin/bash

# Request 4 nodes with 128 MPI tasks per node for 20 minutes
# Replace [budget code] below with your account code,
# e.g. '--account=t01'

#SBATCH --job-name=CASTEP
#SBATCH --nodes=4
#SBATCH --time=00:20:00

#SBATCH --account=[budget code]