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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091009/f543d972/attachment.htm
