<span style="font-size: 12pt; font-family: "Times New Roman";">Yes, this is another nice suggestion of Laurence D. Marks to calculate the U value based on the method of Georg. H. K. Madsen and Pavel Novak:<br> <br> http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf<br> <br> I personally always love anything that Pavel has any contributions on it, because I have noticed that he with a strong physical intuition simplifies complicated physical theories. The above note is based on the Anisimov and Gunnarsson PRB43 7570 (91). They force everything but the impurity d or f states to be non-spinpolarized. Georg and Pavel believe that it is not necessary and make calculations complicated. They instead suggest to run the calculation in <br> spinpolarized mode starting with only the impurity in a spinpolarized states changing the case.inst file</span><br><br><b><i>"L. D. Marks" <L-marks@northwestern.edu></i></b> wrote:<blockquote
class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> I would be really careful about this; I suggest that you follow the notes <br>in the textbook section about how to estimate the value of U. I did this <br>once for rutile, and came up with a number of around 1eV for U, i.e. <br>essentially zero.<br><br>-----------------------------------------------<br>Laurence Marks<br>Department of Materials Science and Engineering<br>MSE Rm 2036 Cook Hall<br>2220 N Campus Drive<br>Northwestern University<br>Evanston, IL 60208, USA<br>Tel: (847) 491-3996 Fax: (847) 491-7820<br>email: L-marks at northwestern dot edu<br>http://www.numis.northwestern.edu<br>-----------------------------------------------<br><br>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></blockquote><br><BR><BR>Sincerely yours,<br>S.
Jalali.<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 2430<br>Fax No. :+98-0311-793 2409<br>E-mail :s_jalali_a@yahoo.com<br>www :http://www.ui.ac.ir<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<p> 
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