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 < [email protected]> 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* > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Marcelo Falcão de Oliveira Professor Associado Departamento de Engenharia de Materiais EESC - USP Av. João Dagnone, 1100, Jd. Sta Angelina CEP: 13563-120, São Carlos - SP - Brasil e-mail: [email protected] Fone: (16) 3373-9583 Fax: (16) 3373-9590 Agenda: http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br&ctz=America/Sao_Paulo&mode=week
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
