There are several approaches to play with occupation numbers:<br> i) You can do it with constant density matrix using -orbc flag for some iterations, and then let be self-consistantly changed the occupation numbers of the density matrix.<br>ii) Open core treatment, see the FAQ.<br> iii) The following more sophisticated way given by Pavel:<br> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-July/007586.html<br> <br> <br><b><i>Momar Diakhate <diakhate@physik.uni-kassel.de></i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> Dear wien2k users,<br><br>I am doing lda+u calculations for SmS. I manage to do a calculation with six <br>electrons in the samarium f shell. I was wondering what is the easiest way to <br>perform a calculation with 5 electrons in the f shell. I already read the <br>user guide and i looked at the mailing list archive but i haven't found how i <br>can initialize
such calculation. <br>thank you for your help!<br>regards, momar,<br>----------------------------------------------------------------------<br> Momar Diakhate www.physik.uni-kassel.de<br>----------------------------------------------------------------------<br> diakhate(!at!)physik.uni-kassel.de | Theoretische Physik,<br> | FB 18, Universitaet Kassel<br> | Heinrich-Plett-Str.40,<br> | 34132 Kassel, Germany<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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