[Pw_forum] scf
spmmal
spmmal at gmail.com
Thu Aug 13 22:38:06 CEST 2009
Álvaro Alves wrote:
> 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 são os assuntos do momento no Yahoo! + Buscados: Top 10
> <http://br.rd.yahoo.com/mail/taglines/mail/*http://br.maisbuscados.yahoo.com/>
> - Celebridades
> <http://br.rd.yahoo.com/mail/taglines/mail/*http://br.maisbuscados.yahoo.com/celebridades/>
> - Música
> <http://br.rd.yahoo.com/mail/taglines/mail/*http://br.maisbuscados.yahoo.com/m%C3%BAsica/>
> - Esportes
> <http://br.rd.yahoo.com/mail/taglines/mail/*http://br.maisbuscados.yahoo.com/esportes/>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
Is there any general rule of setting parameters to make the SCF
calculation converge. Thanks.
More information about the users
mailing list