<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear Stefano<br>I am familier with the linear response in pwscf, but this approach don't response for computation of U for isolated atoms, So I have to switch directly the occupation .But it is not possible in espresso to control the occupation of orbital by hand.<br>So, indirectly, I have to use constraints on the total atomic <br>occupations if I want to do this. But I don't know how can I do that?<br>thanks a lot<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>--- On <b>Wed, 8/5/09, Stefano de Gironcoli <i><degironc@sissa.it></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: Stefano de Gironcoli <degironc@sissa.it><br>Subject: Re: [Pw_forum] add or subtract electron<br>To: "PWSCF Forum" <pw_forum@pwscf.org><br>Date: Wednesday, August 5, 2009, 2:07 AM<br><br><div class="plainMail">Cococcioni M, de Gironcoli S<br>Linear response approach to the calculation of the effective interaction <br>parameters in the LDA+U method<br>Phys. Rev. B *71*, 035105 (2005)<br><br><br>ali kazempour wrote:<br>> Dear users<br>> Does anyone knows that how possible is the computation of total energy <br>> of a system with same total number of electron when we add a electron <br>> to the orbital OR subtract electron from that orbital? I mean how we <br>> put
for example 1 additional electron to the orbital d.<br>> I want this to compute U(hubbard) from<br>> U=E(dn+1) + E(dn1)-2E(dn)<br>> thanks a lot<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>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org"
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