Hi, JH<div>Thank you for your patience. I will try to reduce the energy difference. </div><div>Many thanks again!</div><div> </div><div>Best,</div><div>Kq Li</div><div> </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年9月14日星期三 UTC+8 15:42:32<jgh> 写道： </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi you apparently are doing a calculation using a hybrid functional and at the same time you ask for a decomposition of the total energy in atomic contributions. Unfortunately, this is not available and the code finds a discrepancy in energies at the end of the calculation. This is a safety measure as not all combination of options can be checked at the start of the calculation. regards JH ________________________________________ From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Thomas Kühne <<a href data-email-masked rel="nofollow">tku...@gmail.com</a>> Sent: Wednesday, September 14, 2022 9:28 AM To: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> Subject: Re: [CP2K:17672] how to get atomic energy and pressure from FORCE_EVAL/PROPERTIES This message is thrown, when the difference (97.898 in your case) is larger than 1.0E-6 * | E_tot |. Without the full output I find it hard to say more … Best, Thomas Kühne Am 15.08.2022 um 05:51 schrieb drac hahah <<a href data-email-masked rel="nofollow">barist...@gmail.com</a><mailto:<a href data-email-masked rel="nofollow">barist...@gmail.com</a>>>: 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! SUM OF ATOMIC FORCES 0.00005771 -0.00000464 -0.00001195 0.00005911 Potential energy (Atomic): -1178.5987768198552 Potential energy (Total) : -1276.4967518528154 Difference : 97.8979750329602 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ force_env_methods.F:423 * ******************************************************************************* ===== Routine Calling Stack ===== 1 CP2K -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>>. 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