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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.
''Nothing amuses more harmlessly than computation and nothing is oftener applicable to real business or speculative enquiries. A thousand stories which the ignorant tell, and believe, die away at once, when the computist takes them in his grip.''
Samuel Johnson
The CASTEP developers are pleased to annouce the release of CASTEP v23.1.1 . Licenced users can download the source code from the STFC licence site https://licences.stfc.ac.uk/product/castep. New functionality in v23 includes : LibXC interface (libxc release 5.2.2), "Source-Free" LDA ("LDA_SF") J....
A new community documetation site for CASTEP is availble at castep-docs.github.io. This aims to cover all the functionality of the academic release of CASTEP, as well as introductory tutorials covering key functionality. Contributions as well as suggestion for new pages can be made via the GitHub...
The 2023 CASTEP Community Conference was held at the University of Warwick on the 13th-14th July. This was an opportunity to present research and discuss ideas in a relaxed and friendly environment. Invited speakers included: Misbah Sarwar (Johnson Matthey) Andrew Morris (University of Birmingham) a...
The CASTEP developers held a Training Workshop 20th-24th August in Oxford. Although all of the fundamental functionality was covered, this Workshop had two special focus topics: atomic-scale electron microscopy; and solid-state NMR.