<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear Matteo <br>I decide to go to the common calculation of U for isolated atom.As noted in refference paper atomic U is :<br><br>Uat = {Etot[d(n+1)] ā Etot[d(n)]} ā {Etot[d(n)] ā Etot[d(nā1])}<br>this mean that I need to calculate differrent systems with various occupation of d orbital for i.e Etot[d(10)] and Etot[d(9)] and Etot[d(8)]<br>for doing this ,is it enough to only change in tabd.f90 the occ_loc from 10 to 9 or should I do additional modifications?<br>thanks<br>Ali Kazempour<br>
Physics department, Isfahan University of Technology<br>
84156 Isfahan, Iran. Tel-1: +98 311 391 3733<br>
Fax: +98 311 391 2376 Tel-2: +98 311 391 2375<br><br>--- On <b>Tue, 8/4/09, Matteo Cococcioni <i><matteo@umn.edu></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: Matteo Cococcioni <matteo@umn.edu><br>Subject: Re: [Pw_forum] change the refeeeeeeeeence<br>To: "PWSCF Forum" <pw_forum@pwscf.org><br>Date: Tuesday, August 4, 2009, 9:14 AM<br><br><div class="plainMail"><br>dear Ali,<br><br>set_hubbard_l doesn't need any change. you can try to set occ_loc to 9 <br>(for Zn) in tabd.f90.<br>But I suspect that you won't get a big change in your results. maybe not <br>even if you changed the reference configuration<br>of the pseudopotential.<br><br>just try and let us know.<br><br>Matteo<br><br><br><br>ali kazempour wrote:<br>> Dear All<br>> For Zn (d=10) the d orbital is fully occupied. I want to change the <br>> reference to d=9. Which parameter
should be modified?<br>> If then I want to do LDA+U calculation,should I also modify the<br>> //occ_loc=5 in tabd.f90 and set_hubbard.f90<br>> thanks a lot<br>> //<br>><br>> Ali Kazempour<br>> Physics department, Isfahan University of Technology<br>> 84156 Isfahan, Iran. Tel-1: +98 311 391 3733<br>> Fax: +98 311 391 2376 Tel-2: +98 311 391 2375<br>><br>><br>> ------------------------------------------------------------------------<br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>> <br><br><br>-- <br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>Matteo Cococcioni<br>Department of
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