[Wien] Question about Partial DOS calculation

[Martin Gmitra]

Dear Roberto,

I think you only need to set up your case.int allowing for different
cases like:
--------------begining of the case.int --------------
myTiC
-0.2 0.001 0.20 0.0012
2
1 2 atomid1
2 2 atomid2
--------------- end of the case.int ---------------

Check for atom-ids' in case.struct and qtl characters in case.qtl.
The qtls are calculated up to the RMT of individual elements.
Martin


On Wed, Nov 26, 2008 at 8:58 PM, <ronunez at gauss.mat.uson.mx> wrote:

> Dear WIEN users:
>
> I have a basic question about the partial DOS calculation.
>
> If I calculate DOS of TiC, and specifically Ti s states DOS,
> the WIEN code calculate the contribution of s states of both
> Ti and C to the muffin tin sphere of Ti?
>
> If this is true, how I can calculate the individual contribution
> of Ti s and C s states to the calculated Ti s states DOS?
>
> Thanks...
>
> Dr Roberto Nuñez-Gonzalez
> Departamento de Matematicas
> Universidad de Sonora
> Mexico
> ronunez at gauss.mat.uson.mx
>
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