<div>Thanks Prof. Hutter for your interesting reply. My basic question is whether vdW correction is required at all with the SCAN</div><div>functional? Why I am asking this is because, even without using vdW correction, SCAN gives (see PNAS 114, 10846-10851 (2017)) exceptionally</div><div>good g(r) and other properties of water at 330K. </div><div> </div><div>Isn't it that SCAN already includes vdW correction required for at least water an aqueous systems? </div><div>Please comment.</div><div> </div><div>Best regards</div><div>Niharendu Choudhury </div> <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, March 4, 2022 at 2:32:08 PM UTC+5:30 jgh wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi There are by now many variations of the SCAN functional, some use an empirical vdW correction, some don't. Many different variations have already be used for water simulations. You need to go through the literature and pick the one you prefer. regards Juerg Hutter ________________________________________ 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 Niharendu Choudhury <<a href data-email-masked rel="nofollow">nihar...@gmail.com</a>> Sent: Friday, March 4, 2022 7:59 AM To: cp2k Subject: [CP2K:16665] Re: AIMD Simulation of water Any update about using following vdW potential with scan functional and scan PP? &vdW_POTENTIAL Dear All Experts, DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL R_CUTOFF 40.0 TYPE DFTD3 D3_SCALING 1.0 1.324 0.0 PARAMETER_FILE_NAME dftd3.dat ! REFERENCE_FUNCTIONAL SCAN &END PAIR_POTENTIAL &END vdW_POTENTIAL Please comment if it is okay or any better way dir vdW is required for water with SCAN? Best regards Niharendu Choudhury On Tuesday, March 1, 2022 at 1:55:09 PM UTC+5:30 Niharendu Choudhury wrote: Dear All Experts, For bulk water I want to use GPW with SCAN and SCAN optimized pp as found at <a href="https://github.com/juerghutter/GTH/blob/master/SCAN/POTENTIAL" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/juerghutter/GTH/blob/master/SCAN/POTENTIAL&source=gmail&ust=1646552461205000&usg=AFQjCNG5AXnAAPY6Km6YtxOzAwUzSmOHSg">https://github.com/juerghutter/GTH/blob/master/SCAN/POTENTIAL</a>. What should be the vdW potential? Is the following ok? &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL R_CUTOFF 40.0 TYPE DFTD3 D3_SCALING 1.0 1.324 0.0 PARAMETER_FILE_NAME dftd3.dat ! REFERENCE_FUNCTIONAL SCAN &END PAIR_POTENTIAL &END vdW_POTENTIAL Please comment if it is okay or any better way dir vdW is required for water with SCAN? Best regards Niharendu Choudhury On Thursday, February 17, 2022 at 2:51:45 PM UTC+5:30 Niharendu Choudhury wrote: Thanks Ivan, for your prompt help and for referring to such an excellent review, which currently I am going through. I'll try to run with SCAN and if any further difficulty appears, I will write to the list again. Best regards Niharendu Choudhury On Wednesday, February 16, 2022 at 12:21:05 PM UTC+5:30 <a href data-email-masked rel="nofollow">igladi...@gmail.com</a> wrote: Hi yes CP2K with SCAN is possible, see <a href="https://groups.google.com/g/cp2k/c/hKU0yMZXzfU/m/HxaWxHx9BwAJ" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/g/cp2k/c/hKU0yMZXzfU/m/HxaWxHx9BwAJ&source=gmail&ust=1646552461206000&usg=AFQjCNFBM8DQPoxIN8ARRDmOf5XjNF9ydg">https://groups.google.com/g/cp2k/c/hKU0yMZXzfU/m/HxaWxHx9BwAJ</a> There are also the pseudopotential for SCAN <a href="https://groups.google.com/g/cp2k/c/k0M3XuOdIHI/m/TEeDFRMwAAAJ" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/g/cp2k/c/k0M3XuOdIHI/m/TEeDFRMwAAAJ&source=gmail&ust=1646552461206000&usg=AFQjCNGddxS_6FbL50nkF2ouXbAavecbrg">https://groups.google.com/g/cp2k/c/k0M3XuOdIHI/m/TEeDFRMwAAAJ</a> Regarding DFT for water, you can start from here <a href="https://doi.org/10.1063/1.4944633" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://doi.org/10.1063/1.4944633&source=gmail&ust=1646552461206000&usg=AFQjCNGCsvp3I9SIrXtSnORriV08CQkIqg">https://doi.org/10.1063/1.4944633</a> Hope it helps Ivan On Tuesday, February 15, 2022 at 2:47:00 PM UTC+3 <a href data-email-masked rel="nofollow">nihar...@gmail.com</a> wrote: Dear experts, I found (PNAS 114, 10846-10851 (2017)) that SCAN (strongly constrained and appropriately normed) functional is very good for water properties. Do we have this option in CP2K? Can anybody suggest me (any review or so) regarding which functional is the best for water simulations? Warm regards Niharendu Choudhury -- 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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