MJR's CASTEP page

This page contains some random information about the use of CASTEP. It is incomplete, but contributions are welcome. It is provided merely so that I can remember what I have done, and in case it is of any use to anyone else.

WARNING! This page is relevant to the old, academic, F77 CASTEP 2.x code. Although the theory is the same as that for CASTEP from castep.org, the source code, and the input and output file formats, have completely changed. So this page is of solely historic interest. Code relevant to the new CASTEP includes check2xsf, which can be found from here.

How to's

Band structures
Real space pseudopotentials and pstrans
Relaxation

Data

Those fort.?? files explained.
A (very limitted) set of CASTEP variables explained.

Utilities

(Warning, much of this code has a designed-by-commitee-of-scientists look about it. Please do not assume that I wish to take credit for its elegance. If you wish to rewrite it all, please do so. MJR.)

A fort.13 to fort.15 converter. f13to15.f
Densities of states: readme, DoS.f, bands, bands.msi
Band gap, highest occupied level and lowest unoccuppied level from band structure (useful if you have many kpoints). CASTEP version.
Create an MSI .optim file or a CETEP constraints file from a fort.15. Assumes no unit cell relaxation, but can impose inversion symmetry and forbid movement along specified axes. cnstr.f
Create an MP k-point set, with inversion-related k-points optionally removed. grid.f

The documentation of the above is in some cases (vanishingly) brief: ask if you need to know more.

Comments should be addressed to mjr19, with a domain of cam.ac.uk.