[CP2K-user] [CP2K:14431] Cell_OPT convergence is too slow

[Krack Matthias (PSI)]

Hi Rui Zou

There are two issues which might hamper the convergence process of your cell_opt run:

  1.  The SCF convergence threshold value is with 5.0E-6 quite large which will cause a low accuracy of the calculated forces. Noisy forces will in turn “confuse” the optimizer.
  2.  The applied constraints KEEP_ANGLES and KEEP_SYMMETRY might prevent the optimiser from finding an energetically lower lying structure with less symmetry indicated by residual forces.

HTH

Matthias

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von rui zou
Gesendet: Freitag, 25. Dezember 2020 05:41
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:14431] Cell_OPT convergence is too slow

Hi everyone!

I am a new user of CP2K. I want to use CP2K to optimize the cell. However, the convergence of this process is too slow. Can you help me check if there is a problem with my input file? Thank  you so much!

Best regards,
Rui Zou
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