[xcrysden] wien2k fermi surface

[Tone Kokalj]

On Fri, 2012-03-30 at 20:13 -0700, Yundi Quan wrote:
> Dear Sir/Madam,
> Support for WIEN2k Fermi surface calculation in Xcrysden is a good
> feature. But the documentation for Fermi surface calculation is
> somewhat limited. What are the purposes of "Generate k-mesh", "change
> to unit 5 in case.in1". "Edit TiO2.in1 file(optional". In the wien2k
> calculation, I already have a kmesh. Does "Generate k mesh" mean that
> the kmesh used in Fermi surface calculation can be different from the
> kmesh used in WIEN2k scf calculation? 

All these button follow the idea of old "Wien in a box" GUI.
Normally, one generates a very dense k-mesh for Fermi surface
visualization. The denser the mesh the more reliable the shape of Fermi
surface. Perhaps the best explanation for these buttons (although not
direct/explicit) would be the Wien user guide or by asking this question
to Wien mailing list.

Regards, Tone
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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