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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091009/1191e362/attachment.htm
