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
>
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--
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
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