[Wien] Question about Partial DOS calculation

[ronunez@gauss.mat.uson.mx]

Thanks...

Roberto


>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