For such big unit cells, even Gamma point should work, right? On Fri, Oct 9, 2009 at 7:02 AM, Ary Junior <aryjunior at gmail.com> wrote:
> Did you make any convergence tests for ecut? The set of PW that you are > using is enough? And about your k-points sample? > > [] > > Ary Junior > > > On Fri, Oct 9, 2009 at 7:38 AM, Mighfar Imam <mighfar at jncasr.ac.in> wrote: > >> Convergence might be slow or oscillatory, try changing mixing beta. >> >> mighfar imam >> JNCASR, B'lore. >> India. >> >> >> Dimpy Sharma >> > >> > Hi Quantum espresso users, >> > >> > I have been trying to perform a relax calculation in my system with 99 >> > atoms (semiconductor system) and I am running my calculation in 48 >> > processors. The calculation has finished 3 scf steps and finished 100 >> > iterations, but after this it stops and it is showing me the following >> > message . >> > ' convergence NOT achieved after 100 iterations: stopping' >> > >> > I have restart my calculation, still I got the same error message after >> > 100 iteration steps. >> > >> > Can any body give me any suggestion? >> > >> > Thanks >> > >> > Dimpy >> > _______________________________________________ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://www.democritos.it/mailman/listinfo/pw_forum >> > >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > > -- > http://lattes.cnpq.br/8221674673413336 > > _______________________________________________ > 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/20091009/d1e55813/attachment-0001.htm
