[QE-users] Advices on ralaxing perovskite supercells

[Luiz Gustavo Davanse da Silveira]

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
>
>