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
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
(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.)
The documentation of the above is in some cases (vanishingly) brief:
ask if you need to know more.
- A fort.13 to fort.15 converter. f13to15.f
- Densities of states: readme,
- Band gap, highest occupied level and lowest unoccuppied level from
band structure (useful if you have many kpoints).
- 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
Comments should be addressed to mjr19, with a domain of cam.ac.uk.