<div><div><div><span></span></div></div></div>Any update about using following vdW potential with scan functional and scan PP?<br><div><span><br></span></div><div><span>&vdW_POTENTIAL</span><span><br><div>Dear All Experts,</div></span><span><div><p><span><span> </span>DISPERSION_FUNCTIONAL PAIR_POTENTIAL</span></p><p><span><span> </span>&PAIR_POTENTIAL</span></p><p><span><span> </span>R_CUTOFF 40.0</span></p><p><span><span> </span>TYPE DFTD3</span></p><p><span><span> </span>D3_SCALING 1.0 1.324 0.0</span></p><p><span><span> </span>PARAMETER_FILE_NAME<span> </span>dftd3.dat</span></p><p><span>! <span> </span>REFERENCE_FUNCTIONAL SCAN</span></p><p><span><span> </span>&END PAIR_POTENTIAL</span></p><p><span><span> </span>&END vdW_POTENTIAL</span></p><p><span><br></span></p><p><span>Please comment if it is okay or any better way dir vdW is required for water with SCAN?</span></p><p><span>Best regards</span></p><p><span>Niharendu Choudhury<br></span></p><p><span><br><br></span></p></div></span></div><br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, March 1, 2022 at 1:55:09 PM 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;"><br><div>Dear All Experts,</div><div>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" 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=1646463434227000&usg=AFQjCNFXGYTohIi_bDwD68SaIn8nFToD0A">https://github.com/juerghutter/GTH/blob/master/SCAN/POTENTIAL</a>.</div><div><br></div><div>What should be the vdW potential? Is the following ok?</div><div><p><span><span> </span>&vdW_POTENTIAL</span></p><p><span><span> </span>DISPERSION_FUNCTIONAL PAIR_POTENTIAL</span></p><p><span><span> </span>&PAIR_POTENTIAL</span></p><p><span><span> </span>R_CUTOFF 40.0</span></p><p><span><span> </span>TYPE DFTD3</span></p><p><span><span> </span>D3_SCALING 1.0 1.324 0.0</span></p><p><span><span> </span>PARAMETER_FILE_NAME<span> </span>dftd3.dat</span></p><p><span>! <span> </span>REFERENCE_FUNCTIONAL SCAN</span></p><p><span><span> </span>&END PAIR_POTENTIAL</span></p><p><span><span> </span>&END vdW_POTENTIAL</span></p><p><span><br></span></p><p><span>Please comment if it is okay or any better way dir vdW is required for water with SCAN?</span></p><p><span>Best regards</span></p><p><span>Niharendu Choudhury<br></span></p><p><span><br></span></p></div><div><br>
</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, February 17, 2022 at 2:51:45 PM 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 Ivan, for your prompt help and for referring to such an excellent review, which currently I am going through.</div><div>I'll try to run with SCAN and if any further difficulty appears, I will write to the list again.</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 Wednesday, February 16, 2022 at 12:21:05 PM UTC+5:30 <a rel="nofollow">igladi...@gmail.com</a> 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 <div>yes CP2K with SCAN is possible, see</div><div><p><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=1646463434227000&usg=AFQjCNFmhFTSvpLCXVKfiaYqLxo3GTWgLg">https://groups.google.com/g/cp2k/c/hKU0yMZXzfU/m/HxaWxHx9BwAJ</a></p><p>There are also the pseudopotential for SCAN</p><p><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=1646463434227000&usg=AFQjCNGz8xl65TkAN1k1yATagtBoFZDWjQ">https://groups.google.com/g/cp2k/c/k0M3XuOdIHI/m/TEeDFRMwAAAJ</a><br></p><p>Regarding DFT for water, you can start from here</p><p><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=1646463434227000&usg=AFQjCNEZ1COZ17Vmz3nocB0NG7p1YCYjXw">https://doi.org/10.1063/1.4944633</a><br></p><p>Hope it helps</p><p>Ivan</p><p><br></p><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, February 15, 2022 at 2:47:00 PM UTC+3 <a rel="nofollow">nihar...@gmail.com</a> 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>Dear experts,<br></div><div>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?</div><div><br></div><div>Can anybody suggest me (any review or so) regarding which functional is the best for water simulations?</div><div><br></div><div>Warm regards</div><div>Niharendu Choudhury<br></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/37d17193-3905-4185-94a9-4f43376a7c09n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/37d17193-3905-4185-94a9-4f43376a7c09n%40googlegroups.com</a>.<br />