UoC crest

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:


These notes should mostly apply to plane-wave codes in general, not just Castep, but I make no promises.


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

Useful Links

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.