[xcrysden] Again need help

[Tone Kokalj]

On Fri, 2007-06-15 at 06:18 +0000, vinit sharma wrote:
>   
> Respected Sir,
> Thank you very much for your kind response.
> Please guide me how I can do it manually using CRYSTAL03 or Is there
> any other method to generate Fermi surfaces using CRYSTAL03 and
> XcrySDen. 

The word "manually" means to write some small programs that will do the
job.

Here are some guidelines of how to proceed:
what one needs is a uniform mesh of k-points over the whole BZ: see
instructions on:  http://www.xcrysden.org/doc/XSF.html#__toc__14. Then
one needs to calculate the eigenvalues at these k-points.  A possible
way to proceed with CRYSTAL03 is to perform a series of band structures
(properties' keyword: BAND) along lines that at the end (when merged
together) will span the whole reciprocal-unit-cell. Then one would need
some small program that will read all these information an create the
BXSF file.

Regards, Tone