[CP2K-user] [CP2K:21470] convergence problem of a 450-atom surface system using the L-BFGS optimization

[Krack Matthias]

Hi ?

Did you try BFGS instead of L-BFGS already. L-BFGS can get stuck for flat potential energy surfaces.

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of 唐永华 <tangyonghua7 at gmail.com>
Date: Friday, 16 May 2025 at 05:57
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:21469] convergence problem of a 450-atom surface system using the L-BFGS optimization
The convergence issue of the 450-atom surface system using the L-BFGS optimization method: After employing L-BFGS, the following result is always reported. Even after setting higher values for parameters WANTED_PROJ_GRADIENT and WANTED_REL_F_ERROR, the problem persists. Are there any better solutions to make the system converge according to the criteria we have set?

[cid:33318ea1-e23c-47de-83c5-d526272b1180]
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