Dear Sir/Madam Please look at this paper:" Phys. Rev. B 80, 155111 (2009)" . It might be useful for you. Regards Mansoureh Pashangpour Islamic Azad University Tehran, Iran
2010/1/26 ?????? ?????? <maaaxim at yahoo.com> > Dear PW-users, > I would like to perform LDA+U calculations, > however I have some difficulties in extraction of Hubbard U. > As I understood there are four steps of getting this potential: > ? Run a self consistent (unperturbed) calculation. > ? Starting from saved potential and wavefunction add the perturbation > ? The response ?0 is evaluated at the first iteration (at fixed potential) > ? The response ? is evaluated at self consistency > I don't actually understand how to get ?0 and ? from output file. In Ph.D > thesis > of Matteo Cococcioni it is said that in order to extract the Hubbard U the > one needs > to find LDA total energy as a function of the total d level occupancy of one > ?Hubbard? site, but I can't relate these words with output information of my > calculations. > > Thanks in advance, > > Sincerely > Maxim > > ** > > > ------------------------------ > > ?? ??? ? Yahoo!? ????????? ??????????? ? ??????????. Yahoo! > ?????<http://ru.mail.yahoo.com/> > ! > > _______________________________________________ > 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/20100126/efa3c44b/attachment.htm
