Dear Thomas，<div><br></div><div>Thank you for your careful advice. I didn't pay an attention to the energy difference before. I will try to reduce the energy difference.</div><div>Many thanks again.</div><div><br></div><div>Best, </div><div>Kaiqi li<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年9月14日星期三 UTC+8 15:28:09<tkuehne> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div style="word-wrap:break-word;line-break:after-white-space">This message is thrown, when the difference (97.898 in your case) is larger than 1.0E-6 * | E_tot |. <div>Without the full output I find it hard to say more … </div><div><br></div><div>Best, </div><div>Thomas Kühne<div><div><br><blockquote type="cite"></blockquote></div></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><div><blockquote type="cite"><div>Am 15.08.2022 um 05:51 schrieb drac hahah <<a href data-email-masked rel="nofollow">barist...@gmail.com</a>>:</div><br></blockquote></div></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><div><blockquote type="cite"><div>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><br></div><div> SUM OF ATOMIC FORCES 0.00005771 -0.00000464 -0.00001195 0.00005911</div><div><div> </div><div> Potential energy (Atomic): -1178.5987768198552 </div><div> Potential energy (Total) : -1276.4967518528154 </div><div> Difference : 97.8979750329602 </div><div> </div><div> ******************************************************************************* </div><div> * ___ * </div><div> * / \ * </div><div> * [ABORT] * </div><div> * \___/ CPASSERT failed * </div><div> * | * </div><div> * O/| * </div><div> * /| | * </div><div> * / \ force_env_methods.F:423 * </div><div> ******************************************************************************* </div><div> </div><div> </div><div> ===== Routine Calling Stack ===== </div><div> </div><div> 1 CP2K</div><div><br></div><div> </div></div><div><br></div></div></blockquote></div></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><div><blockquote type="cite"><div>
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