From the CASTEP website

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.

Access to CASTEP on CSD3

CASTEP is free for non-commercial use, but does require a valid licence. Academic licences are available cost-free at

Running CASTEP on CSD3

Running CASTEP will require a simple script:

#SBATCH --partition skylake
#SBATCH --nodes 2
#SBATCH --ntasts 64
#SBATCH --time 02:00:00

module purge
module load rhel7/default-peta4 castep

mpirun castep problemname

which can be submitted to the queue with sbatch from the same directory as the problemname.param and problemname.cell input files. This will run on two nodes in pure MPI mode up to a limit of 2 hours. To run on more nodes the --nodes and --ntasks options should be adjusted and the timelimit can be changed with --time.