> 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 >
Dear Akram, it is difficult to help you without knowing the details. 1. What is the system you are calculating, bulk or molecule? 2. Is the electronic structure reasonable? The bands due to different atomic states situated where you expect them to be? 3. Is the system magnetic, or should it be magnetic that you might forget? 4. Do you have a narrow peak in the density of states near the Fermi energy? Is the k-mesh sufficiently dense? 5. As your calculation "does not converge", what is exactly going on? Does your system swap between several competing states? Or, does it go astray towards some unphysical results? Best regards Andrei Postnikov
