[Wien] Partial DOS calculation alomnh high symmetry direction

[Peter Blaha]

I'm not sure what the purpose of this should be, but anyway:

Generate the desired k-mesh using xcrysden

x lapw1 -band

This gives you case.energy, where all energies are listed in a fairly 
convenient way.

Now you need to write your own program, forinstance with a Histogram 
method.

Generate an energy grid with a delta-E and count the number of 
eigenvalues within each delta-E


Am 14.11.2020 um 08:52 schrieb Coriolan TIUSAN:

> Dear wien2k users,
>
> I have a technical question if somebody could help from own experience 
> or provide some hints.
>
> I would like to calculate DOS by only considering the k points 
> belonging to one specific high symmetry direction (not from all the 
> BZ). For instance Delta direction....
>
> Do you have any suggestion for doing that with existing/implemented 
> wien2k tools?
>
> I know that using xcrysden one can generate the klist (like for bands 
> calculations). However, I see two problems:
>
> (i) First, without using the kgen script the case.kgen would miss...
>
> (ii) Second,as clearly mentioned in the user guide, in  order to 
> calculate DOS a case.vector file corresponding to a “tetrahedral” 
> k-mesh is required, k-mesh as for band structurenot being suitable.
>
> However, I wonder if there would be any possibility to do the single k 
> line (high-symmetry direction) DOS projection?
>
> With thanks in advance and kind regards,
>
> Coriolan Tiusan
>
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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