[Wien] How to include the localized d orbitals in the atomic spheres?

[pieper]

You put the same question in front of Elias, and since he is a very 
distinguihed expert with Wannier representations I will leave the answer 
to that one to him ... I just propose that you find out why by looking 
up Wannier functions in your favorite solid state physics text (e.g. 
Ashcroft & Mermin).

Or you can take it for granted that Wien2k does its very best to model 
the electronic structure correctly - especially localized and itinerant 
as limiting behavior. The more difficult (and interesting) possibilities 
are in between.

---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 30.11.2016 17:07, schrieb Abderrahmane Reggad:
> Thank you Dr pieper again for the clarification
> 
> Now, It's clear for me
> 
> Another question is as follows:
> 
> How to consider electrons (for example d electrons ) as localized or
> itinerant or half half or it's considered within the calculation?
> 
> Best regards
> 
> --
> 
> Mr:
> A.Reggad                                          
> 
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> 
> Algerie
> 
> 
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