[QE-users] P-doped Silicon+Electric Field+noncolin does not converge

[Christian A. Celaya López]

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" <andreichibisov at yandex.ru> 
Para: "Quantum Espresso users Forum" <users at lists.quantum-espresso.org> 
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" <acelaya at iim.unam.mx>: 
> 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" <andreichibisov at yandex.ru> 
> Para: users at lists.quantum-espresso.org 
> 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 
> users at lists.quantum-espresso.org 
> https://lists.quantum-espresso.org/mailman/listinfo/users 
> _______________________________________________ 
> users mailing list 
> users at lists.quantum-espresso.org 
> 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 
users at lists.quantum-espresso.org 
https://lists.quantum-espresso.org/mailman/listinfo/users 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180523/42dd9847/attachment.html>