[Wien] K resolved DOS?

[Peter Blaha]

There's no tool in WIEN2k which can do this.

However, this is basically a 1D integral and you can do it yourself.

Just select a set of k-points with a given kx,ky, but varying kz and
use eg. the case.energy file (after lapw1) to get the energies
for all bands at these k-points and integrate this yourself.
(eventually, a simple histogramm method with small broadening) will do it.

Coriolan TIUSAN schrieb:
> I am strongly interested in k resolved DOS
> calculation (i.e. Density of States as a function of kx and ky),
> integrating only alonk kz.
> The standard options of the code seem to give access to the total DOS
> (full integration in k).
> 
> Could you provide my some help within this topics, in which way I should
> proceed using the wien2k code to have access to the k resolved DOS?
> 
> With many thanks in advance,
> 
> Coriolan Tiusan
> 
> 
> 
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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