<font size="4"><font face="times new roman,serif">Dear wien2k(ers),<br>I'm using method suggest by Madsen and Novak (MN) <br>(<a href="http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf">http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf</a>) to calculate the effective U. I reproduced their results. However I have some fundamental <br>
(and maybe naive) question:<br><br>1. In the Anisimov paper (cited by MN), they use m, s representation in which on<br>state is defined by |{mi,si}>. However in wien2k, the core states are treated <br>relativistically, hence, the s is not a good quantum number anymore. <br>
Is the energy that we obtained from wien2k equivalent to the one used in <br>Anisimov's paper?<br><br>2. In order to get 4.5 spin up, MN suggested to modify the case.inc to include the d <br>states of Ni as follow:<br>
Ni.incup_+.50<br>7 1.00<br>1,-1,2<br>2,-1,2</font></font><br><font size="4"><font face="times new roman,serif">2, 1,2</font></font><br><font size="4"><font face="times new roman,serif">2,-2,4</font></font><br><font size="4"><font face="times new roman,serif">3,-1,2</font></font><br>
<font size="4"><font face="times new roman,serif">3, 2,4 </font></font><font size="4"><font face="times new roman,serif"> <== 3d</font></font>4<br><font size="4"><font face="times new roman,serif">3,-3,5</font></font><font size="4"><font face="times new roman,serif"> <== 3d5</font></font><br>
<br>How does wien2k interpret this input to get 4.5 spin up?<br><br>Thanks in advance<br clear="all">------<br>Dat Thanh Do<br>Graduate student, <br>Physics and Astronomy Department, Michigan State University,<br>East Lansing, Michigan, 48824, US.<br>
Email: <a href="mailto:dodat@msu.edu">dodat@msu.edu</a><br>