<div dir="ltr">Thank you, Thomas,<div>I wanted to check that it is safe to use these non-default options for production calculations, as long as the density cutoffs are reasonable.</div><div><br></div><div>Slava</div><div><br><br>On Monday, July 27, 2020 at 1:54:21 AM UTC-4, tkuehne wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="word-wrap:break-word;line-break:after-white-space">Dear <span style="font-size:11px;font-family:Menlo">Vyacheslav and Tian, </span><div><font face="Menlo"><span style="font-size:11px"><br></span></font></div><div><font face="Menlo"><span style="font-size:11px">the usage of post-GGA functionals involves the calculation of \nabla n </span></font></div><div><font face="Menlo"><span style="font-size:11px">and nasty derivatives of the form \partial e^{XC} / \partial \nabla n, </span></font></div><div><font face="Menlo"><span style="font-size:11px">which gives rise to strong so-called „ringing effects“. </span></font></div><div><font face="Menlo"><span style="font-size:11px">To avoid the latter a number of smoothing operators such as NN10, </span></font></div><div><span style="font-size:11px;font-family:Menlo">SPLINE3, etc. are provided, whose numerical derivatives assume less </span></div><div><font face="Menlo"><span style="font-size:11px">continuity. Many of these smoothing operators also have a favorable </span></font></div><div><font face="Menlo"><span style="font-size:11px">convergence behavior wrt to the density cutoff, which otherwise would </span></font></div><div><font face="Menlo"><span style="font-size:11px">require </span></font><span style="font-family:Menlo;font-size:11px">rather high values to filter out the highest frequencies. </span></div><div><span style="font-size:11px;font-family:Menlo"><br></span></div><div><span style="font-size:11px;font-family:Menlo">Greetings, </span></div><div><font face="Menlo"><span style="font-size:11px">Thomas<br></span></font><div><br><blockquote type="cite"><div>Am 27.07.2020 um 03:56 schrieb Vyacheslav Bryantsev <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="V6G4GK5CDgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">vyachesla...@gmail.<wbr>com</a>>:</div><br><div><div dir="ltr">Dear Tian and CP2K developers,<div><br></div><div>I confirm for my system, which is a concentrated aqueous salt, these options work with CUTOFF=800 and it would probably work at smaller values also.</div><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span><span> </span>&</span><span style="background-color:rgb(224,228,9)">XC</span><span>_GRID</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span> </span><span style="background-color:rgb(224,228,9)">XC</span><span>_DERIV NN10_SMOOTH</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span> </span><span style="background-color:rgb(224,228,9)">XC</span><span>_SMOOTH_RHO NN10</span></p><div><span style="font-family:Menlo;font-size:11px"><span> </span>&END </span><span style="font-family:Menlo;font-size:11px;background-color:rgb(224,228,9)">XC</span><span style="font-family:Menlo;font-size:11px">_GRID</span></div><div><span style="font-family:Menlo;font-size:11px">Interestingly, removing them requires</span> CUTOFF<font face="Menlo"><span style="font-size:11px"> of at least 1200.</span></font></div><div><font face="Menlo"><span style="font-size:11px">A question to developers: What do these parameters do and what do those specific options mean?</span></font></div><div><font face="Menlo"><span style="font-size:11px">There is very little information in the manual about these options.</span></font></div><div><font face="Menlo"><span style="font-size:11px"><br></span></font></div><div><font face="Menlo"><span style="font-size:11px">Thank you</span></font></div><div><font face="Menlo"><span style="font-size:11px">Slava</span></font></div><div><font face="Menlo"><span style="font-size:11px">Vyacheslav Bryantsev</span></font></div><div><br>On Thursday, June 4, 2020 at 6:22:38 AM UTC-4, Hua Tian wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear Prof. Hutter and Bryantsev,</div><div>In my FPMD simulations for aqueous solutions by using SCAN functional (with the MOLOPT-SR basis sets and the GTH pseudopotentials for SCAN from the website in your e-mail.), I found that smoothing methods (e.g., &XC_GRID / XC_DERIV NN10_SMOOTH / XC_SMOOTH_RHO NN10 / &END XC_GRID) was probably important for the convergence of SCF. For a simulation using SCAN functional with CUTOFF 400 that SCF did not converge, adding the &XC_GRID part methoned above made the SCF converge. However, I did not know if this setting would influence the accuracy of simulations.</div><div>Sincerely, </div><div>Tian Hua</div><div><br></div><br>在 2020年4月10日星期五 UTC+8下午6:31:42，jgh写道：<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Hi
<br>
<br>1) Many people have used PBE pp previously.
<br> SCAN optimized pp can be found at
<br> <a href="https://github.com/juerghutter/GTH/blob/master/SCAN/POTENTIAL" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fjuerghutter%2FGTH%2Fblob%2Fmaster%2FSCAN%2FPOTENTIAL\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNG5-peEBmZyVH-MURGbc_O8b4yQNw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fjuerghutter%2FGTH%2Fblob%2Fmaster%2FSCAN%2FPOTENTIAL\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNG5-peEBmZyVH-MURGbc_O8b4yQNw';return true;">https://github.com/<wbr>juerghutter/GTH/blob/master/<wbr>SCAN/POTENTIAL</a>
<br>2) Newly published SCAN parameters for D3 are available in the current
<br> version of CP2K from Github. For older version you need to
<br> add a line in the input with the parameters.
<br>3) Use very high cutoffs, depending on your system. If the cutoff is not
<br> high enough SCF will not converge smoothly to a low value (10^-7 in OT).
<br> I don't have experience if the smoothing methods work to reduce the cutoff.
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter Phone : ++41 44 635 4491
<br>Institut für Chemie C FAX : ++41 44 635 6838
<br>Universität Zürich E-mail: <a rel="nofollow">h...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>------------------------------<wbr>------------------------------<wbr>---
<br>
<br>-----<a rel="nofollow">c...@googlegroups.com</a> wrote: -----
<br>To: "cp2k" <<a rel="nofollow">c...@googlegroups.com</a>>
<br>From: "Vyacheslav Bryantsev"
<br>Sent by: <a rel="nofollow">c...@googlegroups.com</a>
<br>Date: 04/09/2020 04:50PM
<br>Subject: [CP2K:13100] SCAN XC density functional: Do we have to use specific PSEUDOPOTENTIALS for SCAN? Are they available?
<br>
<br>Dear CP2K Community,
<br>
<br>Is there a set or recommended setting for using SCAN in cp2k?
<br>
<br>More specifically,
<br>1. Can we use PBE pseudopotentials for SCAN or this is a bad idea? If not, where one can find specific pseudopotentials reparametrized for SCAN?
<br>2. Does the D3 correction work automatically now with SCAN. If not, how to specify it?
<br>3. Recommendations for grid when using SCAN
<br>
<br>Thank you,
<br>Slava
<br>
<br>
<br>
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