Dear Alvaro, You would have more change to get a reply if you put a reward to your question, rather than sending many times the same mail :-)
?lvaro Alves wrote: > Hello everyone. I'm trying to calculate the magnetic coupling in a > dinuclear compound of copper. Compared with the experimental results, we > find that the magnitude of the magnetic moments are not good. What can I > try to change parameters to get a better result? You would have more change to get a meaningful reply if you gave us more details on your system. What I can suggest from guessing your problem is to either to try DFT+U or to force magnetization/magnetic moments to a desired value using constrained magnetization (see Doc/INPUT_PW.txt). Cheers GS > > Regards, > > A. S. Alves > > > ----- Mensagem encaminhada ---- > *De:* ?lvaro Alves <asafis at yahoo.com.br> > *Para:* pw_forum at pwscf.org > *Enviadas:* Quarta-feira, 19 de Agosto de 2009 12:27:27 > *Assunto:* [Pw_forum] magnetic coupling > > > > > __________________________________________________ > Fale com seus amigos de gra?a com o novo Yahoo! Messenger > http://br.messenger.yahoo.com/ > > __________________________________________________ > Fale com seus amigos de gra?a com o novo Yahoo! Messenger > http://br.messenger.yahoo.com/ > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
