hi, did you mean that the calculation has not converged for the first relaxation step?. anyway try to use the cold smearing for the smearing and the local-TF for the mixing mode.
Le 12 nov. 2012 09:35, "patriot pershing" <science35 at gmail.com> a ?crit : > > i talk on energy convergence of the system > > > 2012/11/12 Paolo Giannozzi <giannozz at democritos.it> >> >> On Mon, 2012-11-12 at 08:12 +0100, patriot pershing wrote: >> >> > however the convergence was failed >> >> convergence of what? >> >> >> -- >> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121112/4eb4500c/attachment.html
