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*
structure.pw.inp
Description: chemical/gamess-input
structure.pw.out
Description: Binary data
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