Thank you again! I'm trying with this corrected input, but I get this message and the calculation stops just before starting "SCF WAVEFUNCTION OPTIMIZATION". I'm using 112 cores 448 GB RAM with different settings: 56 MPI, 2 openMP, 32 MPI 4 openMP, 1 MPI 1 openMP (adjusting MEMORY each time) but same results. HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 380 (This for 56 MPI, 2 openMP) How can it be solved?<div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno giovedì 25 settembre 2025 alle 22:18:31 UTC+2 abd el ali el omrani 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;"><div dir="auto">Try to add vdw correction it may help</div> <div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Sep 25, 2025, 8:55 PM 'Alessandro Azzali' via cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> wrote: </div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">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 rel="nofollow noreferrer">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. 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