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MJR's Castep Notes
This page contains some random information about the use of Castep. It is incomplete, but contributions are welcome. It is provided mostly so that I can remember what I have done, and in the hope that it might be of some use to someone else.
(I also have unmaintained notes on the ancient, Fortran77, pre-commercial version of Castep. In the unlikely event that someone wants these, they can still be found here.)
The Castep distribution provides many useful utilities. Some it does not include:
- check2xsf, a converter for Castep's check files, and can extract charge and spin density, wavefuctions, or simply atomic positions. It can also convert between .cell and .pdb files, and other similar tricks.
- cellsym, a simple command-line interface to the spglib crystal symmetry finder which reads Castep .cell files (amongst other formats).
These notes should mostly apply to plane-wave codes in general, not just Castep, but I make no promises.
- Some notes on Bloch's Theorem.
- Some notes on interpolation and real-space integration of functions expressed in reciprocal space. Titled "Castep and Real Space Integrals" for brevity.
A simple test of Castep on an ethene molecule.
Over-riding FFT grid selection
I often find myself wanting to do this, for various strange reasons. It seems to be undocumented and unsupported, but, in a .param file, a block such as the following seems to work.
%block devel_code STD_GRID=50 50 45 FINE_GRID=60 60 50 %endblock devel_code
- castep.org, including an on-line manual, and instructions for obtaining Castep for UK academics (for whom it is free), and EU academics (for whom it is currently E1800).
- Castep at CCPForge, including a bug tracker.
- JISC hosts a Castep email list
- Commerical Castep, from Accelrys.
Castep in TCM
The check2xsf and cellsym utilities are centrally installed.
Further information about Castep itself in TCM can be found on TCM's internal Castep page.