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

Hedley Dong dmh1998dmh at gmail.com
Wed Jun 14 02:13:21 UTC 2023

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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