Hello, Laura, I've got the calculation to converge by reducing mixing_beta to 0.3 and increasing conv_thr to 1E-4 for the first calculation and then decreasing it in subsequent calculations using the previously converged ionic positions. Now I'm having troubles trying to do the relaxation with conv_thr = 1E-6, etot_conv_thr = 1E-5 and forc_conv_thr = 1E-4, total force is raising with each bfgs step. Maybe I will have to keep the default values for etot_conv_thr and forc_conv_thr.
Also a good starting point is important. Try your best to include from the start the correct octahedral rotations and any other ionic displacement your material may present. Best regards, Luiz Em Seg, Março 16, 2020 11:00 am, Weißhoff, Laura escreveu: > Dear QE Users, > > > > I have a question regarding the Topic "Advices on ralaxing perovskite > supercells" from Luiz G. D. Silveira. > > > Since I am trying to relax a perovskite as well and it neither works for > me, I was wondering if there was a solution for the Problem and if you > can help me as well. > > > Thanks in advance and best regards, > > > Laura > > _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
