[Wien] In which approach the magnetism is treated in the Wien2k Code ?

[pieper]

Hi,

please read the user guide (and, probably, a good book on solid state 
physics). Wien2k is an all electron code. There is a switch to take into 
account the spin degree of freedom for the electrons (spin polarized 
calculations). In such a calculation the spin of each electron is taken 
into account, regardless of wether its itinerant or localized.

Best regards


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


Am 2019-12-10 21:46, schrieb Abderrahmane Reggad:
> Helli wien users
> 
> I want to know in which approach the magnetism is treated in wien2k
> code?
> We know that the Fe metal in bcc structure is ferromagnetic and is
> considered as having a dual nature itinerant and localized.
> How is teated this magnetic state in wien2k code?
> 
> Best regards
> 
> --
> 
> Dr. Abderrahmane Reggad
> Engineering Physics LaboratoryFaculty of Material Sciences, Ibn
> Khaldoun University, Tiaret, 14000, AlgeriaTel: +213(0)561861963 -
> Algeria
> _______________________________________________
> Wien mailing list
> Wien at 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