[Pw_forum] occupancy of the state from PDOS calculation

[Gabriele Sclauzero]

Il giorno 27/lug/2011, alle ore 23.34, Tram Bui ha scritto:

> Dear Gabriele,
>     Sorry for the unclear question. So let say if I found a "p" state from the pdos calculation of my interstitial defected cell.

Your question is still not completely clear to me. How can you speak of "p" state when the atom is in the solid. I guess that the p states could mix with s,d,... states, unless symmetry forbids it. Also, you should be sure that the state is localized on the interstitial.

> Is it possible to find the occupancy of that "p state"?

In principle you could just try to integrate the corresponding peak of the PDOS up to the Fermi energy. But I'm not sure this will give what you have in mind (which I cannot know, by the way).

I guess it would be easier and more precise by using Wannier functions, but I've got no experience with that technique so far.


GS


>  
> Regards,
> Tram
> 
>  
> On Tue, Jul 26, 2011 at 2:01 AM, Gabriele Sclauzero <sclauzer at sissa.it> wrote:
> 
> Il giorno 25/lug/2011, alle ore 21.00, Tram Bui ha scritto:
> 
>> Dear Everyone,
>>     From the PDOS calculation (projwfc.x), can we find the occupancy of the state?
> 
> Which state?
> 
>> Also, can we run for ionization energy calculation from pdos?
> 
> Never heard so. To compute ionization energies you need energies, not pdos.
> 
> 
> GS
> 
>> 
>> Regards,
>> 
>> Tram Bui
>> 
>> M.S. Materials Science & Engineering
>> trambui at u.boisestate.edu
>> 
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> 
> 
> § Gabriele Sclauzero, EPFL SB ITP CSEA
>    PH H2 462, Station 3, CH-1015 Lausanne
> 
> 
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> 
> 
> 
> -- 
> Tram Bui
> 
> M.S. Materials Science & Engineering
> trambui at u.boisestate.edu
> 
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







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