<div>Dear Experts,<br></div><div>I have tried to run 64 water molecules in a box of 12.24 Angstrom (bulk water)</div><div>using SCAN functional without vdW correction in NPT ensemble. Problem is, it is</div><div>taking long time to complete 1 MD step. For example, while running in 40 cores, it takes about 20 hours to <br></div><div>complete 10 MD steps (whereas in normal PBE calculation, it is more than 700 MD steps</div><div>running in the same number of cores in 20 hours). I have attached the .inp as well as output file for the same.</div><div>Please go through these files and point out if there is any mistake or any modification by which I can make it run faster.</div><div><br></div><div>Hoping to get encouraging reply.</div><div><br></div><div>Best regards</div><div>Niharendu Choudhury<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, March 7, 2022 at 9:45:25 AM UTC+5:30 Niharendu Choudhury wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Thanks Prof.
Kühne for your valuable comments.</div><div><br></div><div>Regards</div><div>Niharendu Choudhury<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, March 6, 2022 at 9:38:04 PM UTC+5:30 tkuehne wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="word-wrap:break-word;line-break:after-white-space">Dear Niharendu Choudhury, <div><br></div><div>the bare SCAN functional (without Grimme’s dispersion correction) is able to reasonable well describe intermediate-ranged vdW interactions. </div><div>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>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>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>of elevated temperature, which is rather well known to mimic nuclear quantum effects. </div><div><br></div><div>Greetings, </div><div>Thomas Kühne</div><div><div><br><blockquote type="cite"></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Am 06.03.2022 um 08:41 schrieb Niharendu Choudhury <<a rel="nofollow">nihar...@gmail.com</a>>:</div><br></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div><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. <br></div><div><br></div><div>Isn't it that SCAN already includes vdW correction required for at least water an aqueous systems?<br></div><div>Please comment.</div><div><br></div><div>Best regards</div><div>Niharendu Choudhury<br>
</div><br><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></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>
<br>There are by now many variations of the SCAN functional, some use an empirical vdW correction,
<br>some don't. Many different variations have already be used for water simulations.
<br>You need to go through the literature and pick the one you prefer.
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>
<br>________________________________________
<br>From: <a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of Niharendu Choudhury <<a rel="nofollow">nihar...@gmail.com</a>>
<br>Sent: Friday, March 4, 2022 7:59 AM
<br>To: cp2k
<br>Subject: [CP2K:16665] Re: AIMD Simulation of water
<br>
<br>Any update about using following vdW potential with scan functional and scan PP?
<br>
<br>&vdW_POTENTIAL
<br>Dear All Experts,
<br>
<br> DISPERSION_FUNCTIONAL PAIR_POTENTIAL
<br>
<br> &PAIR_POTENTIAL
<br>
<br> R_CUTOFF 40.0
<br>
<br> TYPE DFTD3
<br>
<br> D3_SCALING 1.0 1.324 0.0
<br>
<br> PARAMETER_FILE_NAME dftd3.dat
<br>
<br>! REFERENCE_FUNCTIONAL SCAN
<br>
<br> &END PAIR_POTENTIAL
<br>
<br> &END vdW_POTENTIAL
<br>
<br>
<br>Please comment if it is okay or any better way dir vdW is required for water with SCAN?
<br>
<br>Best regards
<br>
<br>Niharendu Choudhury
<br>
<br>
<br>
<br>
<br>On Tuesday, March 1, 2022 at 1:55:09 PM UTC+5:30 Niharendu Choudhury wrote:
<br>
<br>Dear All Experts,
<br>For bulk water I want to use GPW with SCAN and SCAN optimized pp as found at
<br><a href="https://github.com/juerghutter/GTH/blob/master/SCAN/POTENTIAL" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/juerghutter/GTH/blob/master/SCAN/POTENTIAL&source=gmail&ust=1646933507659000&usg=AFQjCNErC0H5tZojOGDj0yvyDxPX69uJXw">https://github.com/juerghutter/GTH/blob/master/SCAN/POTENTIAL</a>.
<br>
<br>What should be the vdW potential? Is the following ok?
<br>
<br>&vdW_POTENTIAL
<br>
<br> DISPERSION_FUNCTIONAL PAIR_POTENTIAL
<br>
<br> &PAIR_POTENTIAL
<br>
<br> R_CUTOFF 40.0
<br>
<br> TYPE DFTD3
<br>
<br> D3_SCALING 1.0 1.324 0.0
<br>
<br> PARAMETER_FILE_NAME dftd3.dat
<br>
<br>! REFERENCE_FUNCTIONAL SCAN
<br>
<br> &END PAIR_POTENTIAL
<br>
<br> &END vdW_POTENTIAL
<br>
<br>
<br>Please comment if it is okay or any better way dir vdW is required for water with SCAN?
<br>
<br>Best regards
<br>
<br>Niharendu Choudhury
<br>
<br>
<br>On Thursday, February 17, 2022 at 2:51:45 PM UTC+5:30 Niharendu Choudhury wrote:
<br>Thanks Ivan, for your prompt help and for referring to such an excellent review, which currently I am going through.
<br>I'll try to run with SCAN and if any further difficulty appears, I will write to the list again.
<br>
<br>Best regards
<br>Niharendu Choudhury
<br>
<br>On Wednesday, February 16, 2022 at 12:21:05 PM UTC+5:30 <a rel="nofollow">igladi...@gmail.com</a> wrote:
<br>Hi
<br>yes CP2K with SCAN is possible, see
<br>
<br><a href="https://groups.google.com/g/cp2k/c/hKU0yMZXzfU/m/HxaWxHx9BwAJ" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/g/cp2k/c/hKU0yMZXzfU/m/HxaWxHx9BwAJ&source=gmail&ust=1646933507659000&usg=AFQjCNFZF1_rDTRc97yFyjMpAlsHeWauOQ">https://groups.google.com/g/cp2k/c/hKU0yMZXzfU/m/HxaWxHx9BwAJ</a>
<br>
<br>There are also the pseudopotential for SCAN
<br>
<br><a href="https://groups.google.com/g/cp2k/c/k0M3XuOdIHI/m/TEeDFRMwAAAJ" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/g/cp2k/c/k0M3XuOdIHI/m/TEeDFRMwAAAJ&source=gmail&ust=1646933507659000&usg=AFQjCNGcmfQTDjh7J-Dpe4uBdnes3xzCfA">https://groups.google.com/g/cp2k/c/k0M3XuOdIHI/m/TEeDFRMwAAAJ</a>
<br>
<br>Regarding DFT for water, you can start from here
<br>
<br><a href="https://doi.org/10.1063/1.4944633" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://doi.org/10.1063/1.4944633&source=gmail&ust=1646933507659000&usg=AFQjCNF8eSK_UHvlgOY6IZ65lN_wns7hJw">https://doi.org/10.1063/1.4944633</a>
<br>
<br>Hope it helps
<br>
<br>Ivan
<br>
<br>
<br>On Tuesday, February 15, 2022 at 2:47:00 PM UTC+3 <a rel="nofollow">nihar...@gmail.com</a> wrote:
<br>Dear experts,
<br>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>
<br>Can anybody suggest me (any review or so) regarding which functional is the best for water simulations?
<br>
<br>Warm regards
<br>Niharendu Choudhury
<br>
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