[CP2K-user] [CP2K:15153] Large number of SCFs after optimization step

[Krack Matthias (PSI)]

Hello Lucas

Did you try already BFGS instead of LBFGS as OPTIMIZER? LBFGS can get “stuck” when the PES is very flat.

Matthias

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Lucas Bandeira
Gesendet: Montag, 19. April 2021 20:56
An: cp... at googlegroups.com
Betreff: [CP2K:15153] Large number of SCFs after optimization step

Dear cp2k group,

I am performing some calculations to find the lattice parameter of Cu. I have noted that there is a moment at which the cell optimization stops and a large number of SCF calculations start. The cell optimization stops, but it has not converged. Find attached the input I used in this calculation and the output printed. Exactly, what is happening is that only six cell optimizations are performed (with no convergence). After the last one, a large number of SCFs start. Can somebody help me to solve this problem?

Yours sincerely,

Lucas Bandeira
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com<mailto:cp... at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAM1%3DHZnEnB8B8F4PdFmhHSpWJsQTKZCN6WBhRmqU%3DwJkf0E_Ng%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CAM1%3DHZnEnB8B8F4PdFmhHSpWJsQTKZCN6WBhRmqU%3DwJkf0E_Ng%40mail.gmail.com?utm_medium=email&utm_source=footer>.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210419/156f81a5/attachment.htm>