CASTEP

Overview

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 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.

Restrictions on use

CASTEP is protected by a unix group. Only users who belong to a research group which has been granted a license by STFC may be added to the unix group.

Licenses are normally in the name of the Project Investigator or Head of a research group. Every user of the research group who wishes to use the software must be registered against their groups license in the STFC database.

If you are a PI/supervisor and you do not have a license for your group please follow the UoM procedure for obtaining a license. Individual users should not apply for a license.

To get access to the software on the CSF we will need proof that your group has a license and that you are registered against that license at STFC.

Set up procedure

To access the software you must first load the appropriate modulefile. NOTE we now recommend you load module files in your batch script.

apps/gcc/castep/25.1.1      # Built with GCC 14.2.0 and optimised for running AMD Genoa           
apps/intel-oneapi-2024.2.0/castep/24.1
apps/intel-oneapi-2024.2.0/castep/25.1.1

apps/intel-oneapi-2023.1.0/castep/24.1
apps/intel-oneapi-2023.1.0/castep/25.1.1

The software will use an appropriate level of optimization for the node it is running on. For example, if the CSF places your job on one of the newer Haswell or Broadwell nodes then up to AVX2 optimization can be used. If it lands on a Ivybridge node then up to AVX optimization will be used. Otherwise default SSE4.2 optimzation will be used.

Running the application

Please do not run CASTEP on the login node. Jobs should be submitted to the compute nodes via batch.

Parallel batch job submission

SMP (single node) – maximum of 168 cores

Write a job submission script, for example:

#!/bin/bash --login
#SBATCH -p multicore
#SBATCH -n 12      # Max 168 cores
#SBATCH -t 1-0     # Wallclock limit (days-hours). Required!
                   # Max permitted is 7 days (7-0).


# Load the software
module purge
module load apps/gcc/castep/25.1.1

mpirun -n $NSLOTS castep.mpi myinput

#!/bin/bash --login
#$ -cwd
### Request the SMP pe and number of cores
#$ -pe smp.pe 12
module load apps/intel-oneapi-2023.1.0/castep/24.1
mpirun -n $NSLOTS castep.mpi myinput

Submit the jobscript using:

sbatch scriptname

qsub scriptname

Pseudopotentials

The pseudopotentials supplied with castep can be found in:

$CASTEP_HOME/Pseudopotentials

Further info

• • The CASTEP website

has documentation, tutorials and information on workshops.

• The CASTEP mailing list, and it’s archive, is a very useful source of information.
• Prof. Matt Probert at The University of York has some useful resources on First Principles Materials Modelling using CASTEP.

Updates

None.