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Hi Andreas</div>
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You can try to add <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/GEO_OPT/LBFGS.html#CP2K_INPUT.MOTION.GEO_OPT.LBFGS.TRUST_RADIUS" data-outlook-id="617ad9b4-3c68-466f-9dd8-45f2c8490379">TRUST_RADIUS 0.1</a> in the &LBFGS section or increase MAX_H_RANK
to 10 or more.</div>
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If the system is not too large, you can also resort to BFGS which is more robust.</div>
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HTH</div>
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Matthias</div>
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<b>From: </b>cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Andreas Döll <andreasm.doell@gmail.com><br>
<b>Date: </b>Wednesday, 4 February 2026 at 18:06<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:22085] Geometric optimization vs L-BFGS criteria<br>
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<div class="ms-outlook-mobile-reference-message skipProofing">Hello,</div>
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<div class="ms-outlook-mobile-reference-message skipProofing">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) </div>
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<div class="ms-outlook-mobile-reference-message skipProofing"> ***********************************************<br>
* Specific L-BFGS convergence criteria<br>
* WANTED_PROJ_GRADIENT and WANTED_REL_F_ERROR<br>
* satisfied .... run CONVERGED!<br>
***********************************************</div>
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<div class="ms-outlook-mobile-reference-message skipProofing">and it stops the optimization.</div>
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<div class="ms-outlook-mobile-reference-message skipProofing">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?</div>
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<div class="ms-outlook-mobile-reference-message skipProofing">Cheers, </div>
<div class="ms-outlook-mobile-reference-message skipProofing">Andreas</div>
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