A full-featured materials simulation package based on a quantum mechanical description of electrons and nuclei.
Technology No. 111

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 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.

Research groups can apply for a CASTEP academic source code licence, which is free-of-charge for non-commercial use. STFC (CoSeC) administers academic licences on behalf of Cambridge Enterprise and the CASTEP Developers Group. Note that this academic licence only includes a command-line interface and does not include the BIOVIA Materials Studio graphical interface.

Prospective commercial users can obtain CASTEP through the BIOVIA Materials Studio product.

For further information, documentation, tutorials and community news, please visit

Community support and archives can be found at the CASTEP mailing list.

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Referencing CASTEP

In all papers using CASTEP please cite:
  • First principles methods using CASTEP, Zeitschrift für Kristallographie 220(5-6) pp. 567-570 (2005) S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. J. Probert, K. Refson, M. C. Payne

Specific functionality may also require additional citations.

Note that CASTEP will write a *.bib file containing suitable references in a bibtex format at the end of a run.

  • swap_vertical_circlelibrary_booksReferences (1)
    1. Clark, SJ; Segall, MD; Pickard, CJ; Hasnip, PJ; Probert, MJ; Refson, K; Payne, MC (2005), First principles methods using CASTEP, Zeitschrift für Kristallographie - Crystalline Materials, 220; 5-6, 567-570
  • swap_vertical_circlecloud_downloadDownloads (4)
    CASTEP 19.1.1
    size: 20 MB, type: application/x-gzip
    CASTEP 20.1.1
    size: 21 MB, type: application/x-gzip
    MD5 Checksums
    size: 167 B, type: text/plain
    Exploring Energy Efficient Computing [with CASTEP]
    size: 2 MB, type: application/pdf
    Files marked with an asterix (*) can only be downloaded by users that have the appropriate product licence. The licence must be active and you must be logged into your account.
CASTEP Academic Licence

Term: 4 years

Price per 1 group:
£0.00 excl. VAT