Hi Prof. Hutter,<div> </div><div>Thanks for the answer. I may update CP2K to a newer version. About ignoring the warning... is that really possible? The calculation stops</div><div>when that warning message appears.</div><div> Best,</div><div> Miguel </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">El jueves, 16 de enero de 2025 a las 16:12:42 UTC+1, Jürg Hutter escribió: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi the option MIN_PAIR_LIST_RADIUS is only available from 2023.2 on. If you want to use an older version you have to set EPS_PGF_ORB to a small value (as you did before) and ignore the Warning. Most likely this will be ok. 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 Miguel RP <<a href data-email-masked rel="nofollow">miguel...@gmail.com</a>> Sent: Thursday, January 16, 2025 3:14 PM To: cp2k Subject: Re: [CP2K:21048] hybrid functioanls Hi, Thanks for the quick answer. Unfortunately, I'm facing this new error now that I have tried the MIN_PAIR_LIST_RADIUS: Possible matches for unknown keyword MIN_PAIR_LIST_RADIUS subsection MULLIKEN_RESTRAINT in section %__ROOT__%FORCE_EVAL%DFT%QS score: 97 subsection DDAPC_RESTRAINT in section %__ROOT__%FORCE_EVAL%DFT%QS score: 97 subsection S2_RESTRAINT in section %__ROOT__%FORCE_EVAL%DFT%QS score: 97 keyword MAX_RAD_LOCAL in section %__ROOT__%FORCE_EVAL%DFT%QS score: 96 keyword PW_GRID_LAYOUT in section %__ROOT__%FORCE_EVAL%DFT%QS score: 96 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ found an unknown keyword MIN_PAIR_LIST_RADIUS in section QS * * | * * O/| * * /| | * * / \ input/input_parsing.F:246 * ******************************************************************************* Is a bit surprising given that I have correctly written the keyword. My CP2K version is: CP2K/2023.1-foss-2023a I don't what is wrong here. Could you help me out with this matter? Thanks, Miguel El jueves, 16 de enero de 2025 a las 13:11:37 UTC+1, Krack Matthias escribió: Hi Did you also try to set MIN_PAIR_LIST_RADIUS -1 As suggested in the header of <a href="https://www.cp2k.org/faq:hfx_eps_warning" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=es&q=https://www.cp2k.org/faq:hfx_eps_warning&source=gmail&ust=1737134964740000&usg=AOvVaw34ALppi4-qUkidwkl8_4Qq">https://www.cp2k.org/faq:hfx_eps_warning</a> Best Matthias 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 Miguel RP <<a href data-email-masked rel="nofollow">miguel...@gmail.com</a>> Date: Thursday, 16 January 2025 at 13:05 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:21046] hybrid functioanls Hi All, I am attempting to perform a TD-DFT calculation with a hybrid functional (I have tried PBE0 and CAM-B3LYP) for a (TiO2)35(H2O)17 system. Using the PBE functional, the calculation proceeded without issues. However, when applying hybrid functionals, I encountered the following error message: HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 7115 *** WARNING in hfx_energy_potential.F:592 :: The Kohn Sham matrix is not *** *** 100% occupied. This may result in incorrect Hartree-Fock results. Try *** *** to decrease EPS_PGF_ORB and EPS_FILTER_MATRIX in the QS section. For *** *** more information see FAQ: <a href="https://www.cp2k.org/faq:hfx_eps_warning" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=es&q=https://www.cp2k.org/faq:hfx_eps_warning&source=gmail&ust=1737134964740000&usg=AOvVaw34ALppi4-qUkidwkl8_4Qq">https://www.cp2k.org/faq:hfx_eps_warning</a> *** I have significantly reduced the values of both EPS_PGF_ORB and EPS_FILTER_MATRIX as suggested, but the error persists. Is there anything else I could try to resolve this issue? For reference, I have attached my input and output .log files. Thank you in advance for your assistance! Best regards, Miguel -- 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>. 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