Dear Stefano 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. So, indirectly,? I have to use constraints on the total atomic occupations if I want to do this. But I don't know how can I do that? thanks a lot
Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 --- On Wed, 8/5/09, Stefano de Gironcoli <degironc at sissa.it> wrote: From: Stefano de Gironcoli <[email protected]> Subject: Re: [Pw_forum] add or subtract electron To: "PWSCF Forum" <pw_forum at pwscf.org> Date: Wednesday, August 5, 2009, 2:07 AM Cococcioni M, de Gironcoli S Linear response approach to the calculation of the effective interaction parameters in the LDA+U method Phys. Rev. B *71*, 035105 (2005) ali kazempour wrote: > Dear users > Does anyone knows that how possible is the computation of total energy > of a system with same total number of electron when we add a electron > to the orbital OR subtract electron from that orbital? I mean? how we? > put for example 1 additional electron to the orbital d. > I want this to compute? U(hubbard)? from > U=E(dn+1) + E(dn1)-2E(dn) > thanks a lot > > Ali Kazempour > Physics department, Isfahan University of Technology > 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 > Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >??? _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090805/8eb6b608/attachment.htm
