Hi, Have you increased the cutoff energy? Normally, it can be convergent when it is set as 300 Ry.
On Mon, May 3, 2010 at 6:21 PM, Akram Keyhannezhad < [email protected]> wrote: > Hello, > I have a problem about SCF iteration convergence. I did everything I > guessed can help but it does not converge! I changed DM.MixingWeight > (decreased it), DM.NumberPulay, DM.Tolerance even but nothing happened. I > really do not know what should I do. > Please someone help me. > Regards; > Akram > > -- WANG Nanyang Technological University Singapore
