Normally you iterate until calculated parameter stabilizes within prescribed error interval. Back when I was running SCF on my own, I needed 10-20 to have stabilized results for X-ray spectra for binary alloys in APW, and circa 200-250 for Fermi surface. This gives an idea of how numbers may vary. IMHO there is no other way, but to try, see, and use common sense. Best regards A.Zhalko-Titarenko
> Hello > > I have a question about the number of iterations which have to be done > for density calculations in each step of vc-rx calculations. I mean do > they have to be decreased ? > For instance does it have to be converged after 2-3 iterations, after > a few steps. > Best Regards > M.Anvari > Iran University Of Science & Technology > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090412/a4e5cac6/attachment.htm
