[QE-users] SCF calculation with no convergence

[Marcelo Falcão de Oliveira]

Dear Bruna,

  I would suggest reducing mixing_beta even more, around 0.05, and also
adding smearing. I understand that your system is an oxide however, as far
as I know, smearing can improve convergence. Actually I'm working on a
metallic system with 4 elements, 108 atoms and it converges before 100
steps with a scf accuracy of 1d-6 by using mixing_beta=0.05. By the way,
why is your ecutrho so large in comparison with ecutwfc?

Best regards,

Em seg., 21 de nov. de 2022 às 16:40, BRUNA NÁDIA NEVES DA SILVA <
brunaneves at ice.ufjf.br> escreveu:

> Dear QE Users,
>
> I'm trying to run an 'SCF' calculation using the structure below, and the
> SCF has not converged after +100 iterations.
> About the atomic positions, I made some adjustments to the chemical bonds
> and the angles, so I think it's not about a wrong structure. It's also not
> a PAW-PP issue because I've been working with those PP's for a long time.
> According to some suggestions in the forum, I put ecutwfc > 50 Ry and the
> mixing_beta lower than the default values. Unfortunately, changing these
> variables has not solved this case yet...
>
> Please can you all help me with this? I appreciate that
>
> Regards,
>
> Bruna
>
> --
> Dra. Bruna Nádia Neves da Silva
> (ORCID: 0000-0002-8806-5903)
> *Grupo de Físico-Química de Sólidos e Interfaces*
>
>
> * www.ufjf.br/gfqsi <http://www.ufjf.br/gfqsi> Universidade Federal de
> Juiz de Fora CEP 36036-330 Juiz de Fora - MG -Brasil*
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-- 
Marcelo Falcão de Oliveira
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