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


_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to