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 http://br.maisbuscados.yahoo.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090813/5b6243c3/attachment.htm