[CP2K-user] [CP2K:22085] Geometric optimization vs L-BFGS criteria

[Andreas Döll]

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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