[QE-users] P-doped Silicon+Electric Field+noncolin does not converge
Christian A. Celaya López
acelaya at iim.unam.mx
Tue May 22 16:29:02 CEST 2018
Hi Dr. Andrey
Try modifying your beta mixing = 0.3-0.7, in that range.
I think that can help you.
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
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?
Dr. Andrey Chibisov, Ph.D.
Laboratory of Numerical Methods in Mathematical Physics,
Computational Centre of the Russian Academy of Sciences.
Web page: https://www.researchgate.net/profile/A_Chibisov
users mailing list
users at lists.quantum-espresso.org
More information about the users