<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">This message is thrown, when the difference (97.898 in your case) is larger than 1.0E-6 * | E_tot |. <div class="">Without the full output I find it hard to say more … </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas Kühne<div class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 15.08.2022 um 05:51 schrieb drac hahah <<a href="mailto:barista1995li@gmail.com" class="">barista1995li@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class="">I'm trying to get atomic energy and pressure in a energy_force type calculation with PBE0 functionals. the scf iteration is perfectly done, but the 'CPASSERT failed' occur before the output of atomic energy. Does anybody have experience with it? Please give me some advice. Thanks!<div class=""><br class=""></div><div class=""> SUM OF ATOMIC FORCES 0.00005771 -0.00000464 -0.00001195 0.00005911</div><div class=""><div class=""> </div><div class=""> Potential energy (Atomic): -1178.5987768198552 </div><div class=""> Potential energy (Total) : -1276.4967518528154 </div><div class=""> Difference : 97.8979750329602 </div><div class=""> </div><div class=""> ******************************************************************************* </div><div class=""> * ___ * </div><div class=""> * / \ * </div><div class=""> * [ABORT] * </div><div class=""> * \___/ CPASSERT failed * </div><div class=""> * | * </div><div class=""> * O/| * </div><div class=""> * /| | * </div><div class=""> * / \ force_env_methods.F:423 * </div><div class=""> ******************************************************************************* </div><div class=""> </div><div class=""> </div><div class=""> ===== Routine Calling Stack ===== </div><div class=""> </div><div class=""> 1 CP2K</div><div class=""><br class=""></div><div class=""> </div></div><div class=""><br class="webkit-block-placeholder"></div>
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