[Wien] eigen-spin treatment in core states calculation

[phlhj phlhj]

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>:
>
> 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    WWW:
> http://info.tuwien.ac.at/theochem/
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