[Wien] DOS

[Peter Blaha]

No, not with the standard WIEN2k tools.

Most easy solution: Select only those k-points you want in your k-region,
run lapw1, take the resulting case.energy file and create a "histogram"
of the energies (and broaden it afterwards a bit).

Alternatively you would have to dig into SRC_kgen and "understand" case.kgen.
Every tetrahedra has 4 vertices of k-points and by some means you have to
select, which tetrahedra you want to sum together. These selected summations
have to be done in SRC_tetra.

Yongbin Lee schrieb:
> Dear Users,
>  Is it possible to calculate DOS for a specific k-space ?
> I am wondering if I can calculate DOS for just 0.1 < k_z < 0.3 region, not whole
> zone. 
> 
>  Best
>  Yongbin
> 
> 
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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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