<div>Dear Prof. P.Blaha:</div>
<div> </div>
<div>Thanks a lot.</div>
<div>Could you send that paper to me? I googled it on internet but failed to find it.</div>
<div> </div>
<div>Best regards,</div>
<div>Wenmei Ming</div>
<div><br><br> </div>
<div><span class="gmail_quote">2009/7/7, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>>:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">You are absolutely correct, we do an approximation here.<br>However, the spin-mixing for core states is negligible small. This was tested in a paper by<br>
Guo,.. Blaha on bcc Fe.<br><br><br><br>-- <br>In the calculation of core states, Wien2k treats the spin-up electron and spin-down electron respectively<br><br>from their full relativistic Dirac equations. However, in such calculations the spin(S) is not good quantum number<br>
<br>of the system, but the total angular momentum(J=l+S). Actually, in the /SRC_lcore/insld.f the spherical potential file<br><br>"case.vspup" is read for solution the "spin-up" Dirac equation and "case.vspdn" for solution of "spin-dn" Driac equation.<br>
<br><br><br>Anyone can give me some tips to understand such treatment of independent "spin-up" and "spin-down" electrons<br><br>with the framework of Dirac equation? In full relativistc situation, the spin-up and spin-down states are always mixed together<br>
<br>such that the eigen-spin states actually do not exist.<br><br><br><br><br><br>Thanks so much.<br><br>Wenmei Ming<br><br> P.Blaha<br>--------------------------------------------------------------------------<br>
<span class="sg">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>Email: <a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a onclick="return top.js.OpenExtLink(window,event,this)" href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</a><br>
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