CASTEP

Overview

CASTEP(CAmbridge Serial Total Energy Package) is a package for performing ab initio quantum-mechanical atomistic simulations. It employs density functional theory, pseudopotentials and a plane-wave basis set.

CASTEP was originally written by Mike Payne of Cambridge University, and since then has been developed by numerous research groups throughout the UK. The code is marketed commercially by Accelrys, but is freely available to UK academics through the UK Car-Parrinello (UKCP) consortium.

Restrictions on Use

Access to the CASTEP software on the CSAR machines is only possible by contacting the UK Car-Parrinello consortium at ukcp@dl.ac.uk with a request to be added to the access control list for the codes. CSAR users from the UK academic community will be required to sign a license agreement and provide some details about themselves and their institution.

Set Up Procedure

Once you have been added to the access control list you will be able to access CASTEP by loading the appropriate module. The latest version (4.0) can be loaded with the command module load castep4. The previous version (3.1.1) can be loaded with the command module load castep. There may be several versions of CASTEP on the system at any one time, each of which will have its own module. To see which versions are available type module avail, and then load the appropriate module for a specific version, for example module load castep3.0.

Running the Code

CASTEP is an MPI application and the preferred executable is called castep although alternative executables may be provided using different libraries which may be more efficient for certain applications. To launch a 64 processor application you would add the following to your batch script

• On the Origins and the Altix: mpirun -np 64 `which castep`

Further Information

Further information about the purpose of CASTEP, its functionality and the science that it implements, please refer to the UKCP web pages