<div>Good morning everyone,</div><div><br /></div><div>I have been encountering somewhat of an odd problem on CP2K on both Piz Daint and LUMI, whereby the following error message is displayed:</div><div><br /></div><div> *******************************************************************************<br /> *   ___                                                                       *<br /> *  /   \                                                                      *<br /> * [ABORT]                                                                     *<br /> *  \___/                KS energy is an abnormal value (NaN/Inf).             *<br /> *    |                                                                        *<br /> *  O/|                                                                        *<br /> * /| |                                                                        *<br /> * / \                                                     qs_ks_methods.F:888 *<br /> *******************************************************************************</div><div><br /></div><div>I first got the error message running some MD simulations, and then decided to just try a simple geometry optimization, and the problem still persisted. I have tried playing around with the convergence parameters and the basis set size, and, after around 15 OPTIMIZATION STEPS or so, the error prints.</div><div><br /></div><div>Would anyone know how to solve this issue? Attached are the input and output files as well as the submission script on LUMI.</div><div><br /></div><div>Thanks and best regards,</div><div>Ray<br /></div>

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