Hi Dr. Andrey Try modifying your beta mixing = 0.3-0.7, in that range.
I think that can help you. Best regards, Christian A. Celaya ----- Mensaje original ----- De: "Andrey Chibisov" <[email protected]> Para: [email protected] Enviados: Martes, 22 de Mayo 2018 4:17:59 Asunto: [QE-users] P-doped Silicon+Electric Field+noncolin does not converge Dear Colleagues, I try to find a 'scf' state for 'P-doped Silicon+Electric Field+noncolin' system. But this system converge very slowly. Indeed, after 100 electronic cycles I can't find the convergence. Please, help me. Were was I wrong? -- Best regards, Dr. Andrey Chibisov, Ph.D. Senior Researcher, Laboratory of Numerical Methods in Mathematical Physics, Computational Centre of the Russian Academy of Sciences. Khabarovsk, Russia Web page: https://www.researchgate.net/profile/A_Chibisov http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
