I am not sure convergence may depend on degauss value. To avoid this choice you can use "tetrahedra' method.
Did you check your system by XCrysDen? Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com --- On Fri, 8/14/09, ?lvaro Alves <asafis at yahoo.com.br> wrote: > From: ?lvaro Alves <asafis at yahoo.com.br> > Subject: Re: [Pw_forum] scf > To: "PWSCF Forum" <pw_forum at pwscf.org> > Date: Friday, August 14, 2009, 1:43 AM > Hello. > I am doing a scf calculation system and uses degauss = 0.003 > and > needed change it? for 0001. With this new value, the > calculation does > not converge. What may be happening?? > > > Regards, Alvaro > > A. S. Santos > > --- Em qui, 13/8/09, ?lvaro Alves > <asafis at yahoo.com.br> escreveu: > > De: ?lvaro Alves <asafis at yahoo.com.br> > Assunto: [Pw_forum] scf > Para: "pw" <pw_forum at pwscf.org> > Data: Quinta-feira, 13 de Agosto de 2009, 17:30 > > Hello I am doing a scf calculation system and > uses degauss = 0.003 and > needed change it paar 0001. With this new value, the > calculation does > not converge. What may be happening? > > > Regards, Alvaro > > > > > > > Veja quais s?o os assuntos do momento > no Yahoo! + Buscados: Top > 10 - Celebridades > - M?sica > - Esportes > -----Anexo incorporado----- > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > Veja quais s?o os assuntos do momento > no Yahoo! + Buscados: Top > 10 - Celebridades > - M?sica > - Esportes > -----Inline Attachment Follows----- > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >