[CP2K-user] [CP2K:18924] GEO_OPT towards higher energy with DFU+U method

[Krack Matthias]

Hi

The forces for DFT+U with Lowdin are not correct as indicated by the warning.
I suggest to use OT CG with Mulliken.

M.

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Hedley Dong <dmh1998dmh at gmail.com>
Date: Wednesday, 14 June 2023 at 04:13
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:18924] GEO_OPT towards higher energy with DFU+U method
Dear CP2K developers and users,
I am running a geometry optimization job with DFT+U method. I cannot get convergence with MULLIKEN method but LOWDIN. The force and step criterion is reached, however, the system goes to higher energy during optimization. The output file is attched.

I guess the force calculation with LOWDIN is not correct, since there is a WARNING. I have test the cuttoff, rel_cuttoff convergence. Also, ASE was used to optimize the stucture, but the same result ('minima' with higher energy) is get.  My another guess is the IRAC method i used in OT, can it be the problem leads to 'fake' convergence.

Can anyone give me some advices or hints to reach the correct energy minima?
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