Dear Dr. Andrey In some difficult cases of convergence. I used of degauss = 0.05D0 v alue. I work with N-doped-graphene system and this has worked for me.
I hope that this can help you. Best regards, Christian A. Celaya ----- Mensaje original ----- De: "Andrey Chibisov" <[email protected]> Para: "Quantum Espresso users Forum" <[email protected]> Enviados: Miércoles, 23 de Mayo 2018 13:08:05 Asunto: Re: [QE-users] P-doped Silicon+Electric Field+noncolin does not converge Dear Christian, I tried to change beta mixing =0.6 and I found out that the convergence didn't achive appropriate value. 23.05.2018, 00:29, "Christian A. Celaya López" <[email protected]>: > 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 -- 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
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