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/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090709/fabf0274/attachment.html>
