Thanks to both of you! I'm still trying to fix the &HF section but I'm having problems with the truncated cutoff and/or memory.<div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno giovedì 25 settembre 2025 alle 09:33:46 UTC+2 Jürg Hutter ha scritto: </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 want to use a hybrid functional but you don't have the mandatory definition of &HF in your input. Have a look for the correct defintions of hybrid functionals in the tests or example sections. regards JH ________________________________________ From: 'Alessandro Azzali' via cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Sent: Wednesday, September 24, 2025 7:42 PM To: cp2k Subject: [CP2K:21851] Overestimation of cell volume (>20%) using WB97X_D3 Hello everyone, I am optimizing cell and geometry of a crystalline solid using WB97X-D3 functional, starting from the XRD experimental measurement, to my surprise the calculation enormously overestimated the volume of the cell, while maintaining a certain geometry. I did various tests but I can't understand why and where I went wrong. Would anyone be kind enough to give me a hand or some advice? I attach input, outputs, structure and experimental. Details: CP2K version 2024.1; method GAPW; functional WB97X_D3, basis set TZV2P-MOLOPT-HYB-GTH. Thank you in advance for your help. Best regards, Alessandro Fai crescere le giovani ricercatrici e i giovani ricercatori con il 5 per mille alla Sapienza Scrivi il codice fiscale dell'Università 80209930587 Cinque per mille<<a href="https://www.uniroma1.it/it/node/23149" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://www.uniroma1.it/it/node/23149&source=gmail&ust=1758912747030000&usg=AOvVaw2havzc1o0X-QhQTHjvlp5W">https://www.uniroma1.it/it/node/23149</a>> -- 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>>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/01c98375-9bd3-4b59-9f69-ffe947cbd8c8n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/d/msgid/cp2k/01c98375-9bd3-4b59-9f69-ffe947cbd8c8n%2540googlegroups.com&source=gmail&ust=1758912747030000&usg=AOvVaw0UUTvf8bSDWnsHlK80kTQe">https://groups.google.com/d/msgid/cp2k/01c98375-9bd3-4b59-9f69-ffe947cbd8c8n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/01c98375-9bd3-4b59-9f69-ffe947cbd8c8n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/d/msgid/cp2k/01c98375-9bd3-4b59-9f69-ffe947cbd8c8n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1758912747030000&usg=AOvVaw3aNDOAkcpK5kRAGO7QWQug">https://groups.google.com/d/msgid/cp2k/01c98375-9bd3-4b59-9f69-ffe947cbd8c8n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. </blockquote></div> Fai crescere le giovani ricercatrici e i giovani ricercatoricon il 5 per mille alla SapienzaScrivi il codice fiscale dell'Università 80209930587 <a href="https://www.uniroma1.it/it/node/23149" style="color:rgb(17,85,204)" target="_blank">Cinque per mille</a> -- 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="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/dbbd4cc6-623c-4bd8-81b5-cbbd8f67c178n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/dbbd4cc6-623c-4bd8-81b5-cbbd8f67c178n%40googlegroups.com</a>.