<div dir="ltr">Dear all, <div><br></div><div>I am now try to do the kpint cell_opt calculation and I keep getting KS energy error. Here is errr:</div><div><br></div><div><div> *******************************************************************************</div><div> *   ___                                                                       *</div><div> *  /   \                                                                      *</div><div> * [ABORT]                                                                     *</div><div> *  \___/                KS energy is an abnormal value (NaN/Inf).             *</div><div> *    |                                                                        *</div><div> *  O/|                                                                        *</div><div> * /| |                                                                        *</div><div> * / \                                                     qs_ks_methods.F:785 *</div><div> *******************************************************************************</div><div><br></div><div><br></div><div> ===== Routine Calling Stack =====</div><div><br></div><div>            8 qs_ks_build_kohn_sham_matrix</div><div>            7 rebuild_ks_matrix</div><div>            6 qs_ks_update_qs_env_forces</div><div>            5 qs_forces</div><div>            4 cp_eval_at</div><div>            3 geoopt_bfgs</div><div>            2 cp_cell_opt</div><div>            1 CP2K</div></div><div><br></div><div>Any solutions?</div><div><br></div><div>Cheers, </div><div>Ziling</div></div>