[QE-users] SCF calculation with no convergence

[BRUNA NÁDIA NEVES DA SILVA]

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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