[Wien] eigen-spin treatment in core states calculation

[Peter Blaha]

It is in Guo et al, Solid State Commun. 79, 121 (1991)

phlhj phlhj schrieb:
> Dear Prof. P.Blaha:
>  
> Thanks a lot.
> Could you send that paper to me? I googled it on internet but failed to 
> find it.
>  
> Best regards,
> Wenmei Ming
> 
> 
>  
> 2009/7/7, Peter Blaha <pblaha at theochem.tuwien.ac.at 
> <mailto:pblaha at theochem.tuwien.ac.at>>:
> 
>     You are absolutely correct, we do an approximation here.
>     However, the spin-mixing for core states is negligible small. This
>     was tested in a paper by
>     Guo,.. Blaha  on bcc Fe.
> 
> 
> 
>     -- 
>     In the calculation of core states, Wien2k treats the spin-up
>     electron and spin-down electron respectively
> 
>     from their full relativistic Dirac equations. However, in such
>     calculations the spin(S) is not good quantum number
> 
>     of the system, but the total angular momentum(J=l+S). Actually, in
>     the /SRC_lcore/insld.f the spherical potential file
> 
>     "case.vspup" is read for solution the "spin-up" Dirac equation and
>     "case.vspdn" for solution of "spin-dn" Driac equation.
> 
> 
> 
>     Anyone can give me some tips to understand such treatment of
>     independent "spin-up" and "spin-down" electrons
> 
>     with the framework of Dirac equation? In full relativistc situation,
>     the spin-up and spin-down states are always mixed together
> 
>     such that the eigen-spin states actually do not exist.
> 
> 
> 
> 
> 
>     Thanks so much.
> 
>     Wenmei Ming
> 
>                                          P.Blaha
>     --------------------------------------------------------------------------
>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>     Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>     Email: blaha at theochem.tuwien.ac.at
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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