> doesn't converg , I don't know the steps in order that the parameters > should be optimized. I don't know the mixing beta should be optimized or
Depends on what you mean by "doesn't converge". If your individual total energy steps are fluctuating, tweaking the mxing_beta parameter might help. If the indiviual calculations you do converge all right for a given set of parameters you don't have to change mixing_beta. I believe it might be beneficial for you if you learnt a little more about the theory that goes into DFT calculations. I recommend, for example, the book by Richard Martin or several review papers available on the arxiv and elsewhere on the web. Meanings of some of the parameters might become more transparent to you. Best, Hande -- Hande Ustunel Department of Physics Office 439 Middle East Technical University Ankara 06531, Turkey Tel : +90 312 210 3264 http://www.physics.metu.edu.tr/~hande
