[CP2K-user] [CP2K:22088] Geometric optimization vs L-BFGS criteria

[Andreas Döll]

Thank you very much! Now I get it

Krack, Matthias schrieb am Mittwoch, 4. Februar 2026 um 18:31:49 UTC+1:

> Hi Andreas
>
> You can try to add  TRUST_RADIUS 0.1 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/GEO_OPT/LBFGS.html#CP2K_INPUT.MOTION.GEO_OPT.LBFGS.TRUST_RADIUS> in 
> the &LBFGS section or increase MAX_H_RANK to 10 or more.
> If the system is not too large, you can also resort to BFGS which is more 
> robust.
>
> HTH
>
> Matthias
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Andreas Döll <andreas... at gmail.com>
> *Date: *Wednesday, 4 February 2026 at 18:06
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:22085] Geometric optimization vs L-BFGS criteria
>
> Hello,
>
> I have the exact same script, but with different molecules and I am doing 
> geometric optimization. One time it says Geometric optimization completed 
> as usual, but for the other xyz file it says before reaching all 
> convergence criteria at an optimization step (Max grad not converged) 
>
>  ***********************************************
>  * Specific L-BFGS convergence criteria
>  * WANTED_PROJ_GRADIENT and WANTED_REL_F_ERROR
>  * satisfied .... run CONVERGED!
>  ***********************************************
>
> and it stops the optimization.
>
> I found https://groups.google.com/g/cp2k/c/ERSHqK6yAHg/m/iQEhlX57AAAJ 
> where "Tomas Kuehne" explains that LBFGS optimizer is working as intended 
> and does not use RMS/MAX values, but what can I change to reach my geo opt 
> criterion before the optimizer terminates? Just making other geo opt 
> criteria tighter should lead to the desired result? Anything else?
>
> Cheers, 
> Andreas
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