Skip to content

CASTEP

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.

If you have a CASTEP licence and wish to have access to CASTEP on ARCHER2, please make a request via the SAFE, see:

Please have your license details to hand.

Note on using Relativistic J-dependent pseudopotentials

These pseudopotentials cannot be generated on the fly by CASTEP and so are available in the following directory on ARCHER2:

/work/y07/shared/apps/core/castep/pseudopotentials

Running parallel CASTEP jobs

The following script will run a CASTEP job using 2 nodes (256 cores). it assumes that the input files have the file stem text_calc.

#!/bin/bash

# Request 2 nodes with 128 MPI tasks per node for 20 minutes
#SBATCH --job-name=CASTEP
#SBATCH --nodes=2
#SBATCH --tasks-per-node=128
#SBATCH --cpus-per-task=1
#SBATCH --time=00:20:00

# Replace [budget code] below with your project code (e.g. t01)
#SBATCH --account=[budget code]
#SBATCH --partition=standard
#SBATCH --qos=standard

# Load the CASTEP module, avoid any unintentional OpenMP threading by
# setting OMP_NUM_THREADS, and launch the code.
module load castep
export OMP_NUM_THREADS=1
srun --distribution=block:block --hint=nomultithread castep.mpi test_calc

Using serial CASTEP tools

Serial CASTEP tools are available in the standard CASTEP module.

Compiling CASTEP

The latest instructions for building CASTEP on ARCHER2 may be found in the GitHub repository of build instructions: