CASTEP

CASTEP Links

CASTEP Papers

Whilst there are many papers published that use CASTEP (see this Accelrys page for a list) you are politely requested to cite

M. D. Segall, P. L. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, M. C. Payne J. Phys.: Cond. Matt. 14(11) pp.2717-2743 (2002)

when using CASTEP up to and including v3.1. This article is also available online.

For later versions of CASTEP please cite

S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. J. Probert, K. Refson, M. C. Payne Zeitschrift für Kristallographie 220(5-6) pp.567-570 (2005) which is now freely available online.

CASTEP Utilities

There are some very nice visualisation and analysis capabilities within the Materials Studio package.
There are a number useful tools distributed with the CASTEP source distribution in the Source/Tools directory, including tools for converting .pdb files to CASTEP .cell files, etc. and for analysing CASTEP output files.
A useful visualisation tool that can read CASTEP files directly is GDIS.
It is also trivial to convert CASTEP MD output files into a format that can be read by XCrysDen, JMol and GOpenMol to name but a few. Some notes on MD analysis can be found in the MD tutorial.
Michael Rutter (TCM, Cambridge) has produced a very nice utility called check2xsf which can read the CASTEP .check file (the binary summary of the final calculation results) and manipulate it many ways. For example, with this program, one can extract the 3D density of any specifed band, or a charge or spin density, in a format that can be visualised directly by XCrysDen etc. For demos and downloads see his visualisation page.

Miscellaneous Links

OPIUM norm-conserving pseudopotential generator and library

If you have any comments about these pages, you can email Matt Probert as mijp1 at york.ac.uk