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CASTEP is a full-featured materials modelling code based on a first-principles quantum mechanical description of electrons and nuclei. 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. CASTEP is developed by members of the CASTEP Developers Group (CDG) who are currently all UK based academics.

Access to CASTEP is enabled by a module file and being a member of the appropriate reserved application group. Please email rc-support AT to get your userid added to the CASTEP group.

On Legion CASTEP is intended to be run primarily within batch jobs however you may run short (less than 5 minutes execution time) interactive tests on the Login Nodes and longer interactive tests on the User Test Nodes.

To use CASTEP you need to load the module:

module load castep/17.21/intel-2017