[Wien] pdos for restricted k-range or in restricted space

[Peter Blaha]

Not with standard wien2k tools.

However, you can write your own little programs, eg.

reading the case.qtl file for an arbitrary k-mesh of your choice and do 
a "root sampling", i.e. divide your energy mesh into some intervals and 
count the number of eigenvalues (times the multiplicity of the k-point) 
in each E-interval. Plot the corresponding histogram.

An alternative is to modify tetra such, that instead of summing over all 
tetrahedra, it sums only over those involving k-points of your choice. 
For this you need to understand the case.kgen file, which lists the 
vertices of all tetrahedra and you select only thos which contain the 
desired k-points.



On 8/27/19 6:12 PM, Jens Biegert wrote:
> Dear All,
> 
> I was wondering wether I can get the DOS, or better PDOS, for a 
> specified k-path. Say, instead of an integration over the whole 
> Brillouin zone, just (like for the bandstructure) along gamma to K to M 
> to gamma.
> 
> If not possible, can I restrict 3D k-space integration close to e.g. the 
> K point such as to get the PDOS close to K?
> 
> I saw some previous answers that seem to hint at this not being 
> possible, but it was not clear to me.
> 
> Best regards,
> 
> Jens Biegert
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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