<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Niharendu Choudhury, <div class=""><br class=""></div><div class="">the bare SCAN functional (without Grimme’s dispersion correction) is able to reasonable well describe intermediate-ranged vdW interactions. </div><div class="">A manifestation of that is the particle density is already rather well reproduced contrary to most other semi-local XC functional. Since IMHO, </div><div class="">the impact of Grimme’s dispersion correction is mainly on water’s density, it’s relevance when using the SCAN functional and obviously also </div><div class="">for NVT simulations is much reduced. The good agreement with joint x-ray/neutron diffraction experiments, however, is mainly due to the use </div><div class="">of elevated temperature, which is rather well known to mimic nuclear quantum effects. </div><div class=""><br class=""></div><div class="">Greetings, </div><div class="">Thomas Kühne</div><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 06.03.2022 um 08:41 schrieb Niharendu Choudhury <<a href="mailto:niharc2007@gmail.com" class="">niharc2007@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div class="">Thanks Prof. Hutter for your interesting reply. My basic question is whether
vdW correction is required at all with the SCAN</div><div class="">functional? Why I am asking this is because, even without using
vdW correction, SCAN gives (see
PNAS 114, 10846-10851 (2017)) exceptionally</div><div class="">good g(r) and other properties of water at 330K. <br class=""></div><div class=""><br class=""></div><div class="">Isn't it that SCAN already includes vdW correction required for at least water an aqueous systems?<br class=""></div><div class="">Please comment.</div><div class=""><br class=""></div><div class="">Best regards</div><div class="">Niharendu Choudhury<br class="">
</div><br class=""><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:<br class=""></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br class="">
<br class="">There are by now many variations of the SCAN functional, some use an empirical vdW correction,
<br class="">some don't. Many different variations have already be used for water simulations.
<br class="">You need to go through the literature and pick the one you prefer.
<br class="">
<br class="">regards
<br class="">
<br class="">Juerg Hutter
<br class="">
<br class="">________________________________________
<br class="">From: <a href="" data-email-masked="" rel="nofollow" class="">cp...@googlegroups.com</a> <<a href="" data-email-masked="" rel="nofollow" class="">cp...@googlegroups.com</a>> on behalf of Niharendu Choudhury <<a href="" data-email-masked="" rel="nofollow" class="">nihar...@gmail.com</a>>
<br class="">Sent: Friday, March 4, 2022 7:59 AM
<br class="">To: cp2k
<br class="">Subject: [CP2K:16665] Re: AIMD Simulation of water
<br class="">
<br class="">Any update about using following vdW potential with scan functional and scan PP?
<br class="">
<br class="">&vdW_POTENTIAL
<br class="">Dear All Experts,
<br class="">
<br class=""> DISPERSION_FUNCTIONAL PAIR_POTENTIAL
<br class="">
<br class=""> &PAIR_POTENTIAL
<br class="">
<br class=""> R_CUTOFF 40.0
<br class="">
<br class=""> TYPE DFTD3
<br class="">
<br class=""> D3_SCALING 1.0 1.324 0.0
<br class="">
<br class=""> PARAMETER_FILE_NAME dftd3.dat
<br class="">
<br class="">! REFERENCE_FUNCTIONAL SCAN
<br class="">
<br class=""> &END PAIR_POTENTIAL
<br class="">
<br class=""> &END vdW_POTENTIAL
<br class="">
<br class="">
<br class="">Please comment if it is okay or any better way dir vdW is required for water with SCAN?
<br class="">
<br class="">Best regards
<br class="">
<br class="">Niharendu Choudhury
<br class="">
<br class="">
<br class="">
<br class="">
<br class="">On Tuesday, March 1, 2022 at 1:55:09 PM UTC+5:30 Niharendu Choudhury wrote:
<br class="">
<br class="">Dear All Experts,
<br class="">For bulk water I want to use GPW with SCAN and SCAN optimized pp as found at
<br class=""><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" class="">https://github.com/juerghutter/GTH/blob/master/SCAN/POTENTIAL</a>.
<br class="">
<br class="">What should be the vdW potential? Is the following ok?
<br class="">
<br class="">&vdW_POTENTIAL
<br class="">
<br class=""> DISPERSION_FUNCTIONAL PAIR_POTENTIAL
<br class="">
<br class=""> &PAIR_POTENTIAL
<br class="">
<br class=""> R_CUTOFF 40.0
<br class="">
<br class=""> TYPE DFTD3
<br class="">
<br class=""> D3_SCALING 1.0 1.324 0.0
<br class="">
<br class=""> PARAMETER_FILE_NAME dftd3.dat
<br class="">
<br class="">! REFERENCE_FUNCTIONAL SCAN
<br class="">
<br class=""> &END PAIR_POTENTIAL
<br class="">
<br class=""> &END vdW_POTENTIAL
<br class="">
<br class="">
<br class="">Please comment if it is okay or any better way dir vdW is required for water with SCAN?
<br class="">
<br class="">Best regards
<br class="">
<br class="">Niharendu Choudhury
<br class="">
<br class="">
<br class="">On Thursday, February 17, 2022 at 2:51:45 PM UTC+5:30 Niharendu Choudhury wrote:
<br class="">Thanks Ivan, for your prompt help and for referring to such an excellent review, which currently I am going through.
<br class="">I'll try to run with SCAN and if any further difficulty appears, I will write to the list again.
<br class="">
<br class="">Best regards
<br class="">Niharendu Choudhury
<br class="">
<br class="">On Wednesday, February 16, 2022 at 12:21:05 PM UTC+5:30 <a href="" data-email-masked="" rel="nofollow" class="">igladi...@gmail.com</a> wrote:
<br class="">Hi
<br class="">yes CP2K with SCAN is possible, see
<br class="">
<br class=""><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" class="">https://groups.google.com/g/cp2k/c/hKU0yMZXzfU/m/HxaWxHx9BwAJ</a>
<br class="">
<br class="">There are also the pseudopotential for SCAN
<br class="">
<br class=""><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" class="">https://groups.google.com/g/cp2k/c/k0M3XuOdIHI/m/TEeDFRMwAAAJ</a>
<br class="">
<br class="">Regarding DFT for water, you can start from here
<br class="">
<br class=""><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" class="">https://doi.org/10.1063/1.4944633</a>
<br class="">
<br class="">Hope it helps
<br class="">
<br class="">Ivan
<br class="">
<br class="">
<br class="">On Tuesday, February 15, 2022 at 2:47:00 PM UTC+3 <a href="" data-email-masked="" rel="nofollow" class="">nihar...@gmail.com</a> wrote:
<br class="">Dear experts,
<br class="">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?
<br class="">
<br class="">Can anybody suggest me (any review or so) regarding which functional is the best for water simulations?
<br class="">
<br class="">Warm regards
<br class="">Niharendu Choudhury
<br class="">
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