<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 <span style="font-size: 11px; font-family: Menlo;" class="">Vyacheslav and Tian, </span><div class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""><br class=""></span></font></div><div class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">the usage of post-GGA functionals involves the calculation of \nabla n </span></font></div><div class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">and nasty derivatives of the form \partial e^{XC} / \partial \nabla n, </span></font></div><div class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">which gives rise to strong so-called „ringing effects“. </span></font></div><div class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">To avoid the latter a number of smoothing operators such as NN10, </span></font></div><div class=""><span style="font-size: 11px; font-family: Menlo;" class="">SPLINE3, etc. are provided, whose numerical derivatives assume less </span></div><div class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">continuity. Many of these smoothing operators also have a favorable </span></font></div><div class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">convergence behavior wrt to the density cutoff, which otherwise would </span></font></div><div class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">require </span></font><span style="font-family: Menlo; font-size: 11px;" class="">rather high values to filter out the highest frequencies. </span></div><div class=""><span style="font-size: 11px; font-family: Menlo;" class=""><br class=""></span></div><div class=""><span style="font-size: 11px; font-family: Menlo;" class="">Greetings, </span></div><div class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">Thomas<br class=""></span></font><div><br class=""><blockquote type="cite" class=""><div class="">Am 27.07.2020 um 03:56 schrieb Vyacheslav Bryantsev <<a href="mailto:vyachesla...@gmail.com" class="">vyachesla...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Dear Tian and CP2K developers,<div class=""><br class=""></div><div class="">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 class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>&</span><span class="s2" style="font-variant-ligatures: no-common-ligatures; background-color: rgb(224, 228, 9);">XC</span><span class="s1" style="font-variant-ligatures: no-common-ligatures;">_GRID</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"> </span><span class="s2" style="font-variant-ligatures: no-common-ligatures; background-color: rgb(224, 228, 9);">XC</span><span class="s1" style="font-variant-ligatures: no-common-ligatures;">_DERIV NN10_SMOOTH</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"> </span><span class="s2" style="font-variant-ligatures: no-common-ligatures; background-color: rgb(224, 228, 9);">XC</span><span class="s1" style="font-variant-ligatures: no-common-ligatures;">_SMOOTH_RHO NN10</span></p><div class=""><span class="s1" style="font-family: Menlo; font-size: 11px; font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>&END </span><span class="s2" style="font-family: Menlo; font-size: 11px; font-variant-ligatures: no-common-ligatures; background-color: rgb(224, 228, 9);">XC</span><span class="s1" style="font-family: Menlo; font-size: 11px; font-variant-ligatures: no-common-ligatures;">_GRID</span></div><div class=""><span class="s1" style="font-family: Menlo; font-size: 11px; font-variant-ligatures: no-common-ligatures;">Interestingly, removing them requires</span> CUTOFF<font face="Menlo" class=""><span style="font-size: 11px; font-variant-ligatures: no-common-ligatures;" class=""> of at least 1200.</span></font></div><div class=""><font face="Menlo" class=""><span style="font-size: 11px; font-variant-ligatures: no-common-ligatures;" class="">A question to developers: What do these parameters do and what do those specific options mean?</span></font></div><div class=""><font face="Menlo" class=""><span style="font-size: 11px; font-variant-ligatures: no-common-ligatures;" class="">There is very little information in the manual about these options.</span></font></div><div class=""><font face="Menlo" class=""><span style="font-size: 11px; font-variant-ligatures: no-common-ligatures;" class=""><br class=""></span></font></div><div class=""><font face="Menlo" class=""><span style="font-size: 11px; font-variant-ligatures: no-common-ligatures;" class="">Thank you</span></font></div><div class=""><font face="Menlo" class=""><span style="font-size: 11px; font-variant-ligatures: no-common-ligatures;" class="">Slava</span></font></div><div class=""><font face="Menlo" class=""><span style="font-size: 11px; font-variant-ligatures: no-common-ligatures;" class="">Vyacheslav Bryantsev</span></font></div><div class=""><br class="">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" class=""><div class="">Dear Prof. Hutter and Bryantsev,</div><div class="">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 class="">Sincerely, </div><div class="">Tian Hua</div><div class=""><br class=""></div><br class="">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 class="">
<br class="">1) Many people have used PBE pp previously.
<br class=""> SCAN optimized pp can be found at
<br class=""> <a href="https://github.com/juerghutter/GTH/blob/master/SCAN/POTENTIAL" rel="nofollow" target="_blank" class="">https://github.com/<wbr class="">juerghutter/GTH/blob/master/<wbr class="">SCAN/POTENTIAL</a>
<br class="">2) Newly published SCAN parameters for D3 are available in the current
<br class=""> version of CP2K from Github. For older version you need to
<br class=""> add a line in the input with the parameters.
<br class="">3) Use very high cutoffs, depending on your system. If the cutoff is not
<br class=""> high enough SCF will not converge smoothly to a low value (10^-7 in OT).
<br class=""> I don't have experience if the smoothing methods work to reduce the cutoff.
<br class="">
<br class="">regards
<br class="">
<br class="">Juerg Hutter
<br class="">------------------------------<wbr class="">------------------------------<wbr class="">--
<br class="">Juerg Hutter Phone : ++41 44 635 4491
<br class="">Institut für Chemie C FAX : ++41 44 635 6838
<br class="">Universität Zürich E-mail: <a rel="nofollow" class="">h...@chem.uzh.ch</a>
<br class="">Winterthurerstrasse 190
<br class="">CH-8057 Zürich, Switzerland
<br class="">------------------------------<wbr class="">------------------------------<wbr class="">---
<br class="">
<br class="">-----<a rel="nofollow" class="">c...@googlegroups.com</a> wrote: -----
<br class="">To: "cp2k" <<a rel="nofollow" class="">c...@googlegroups.com</a>>
<br class="">From: "Vyacheslav Bryantsev"
<br class="">Sent by: <a rel="nofollow" class="">c...@googlegroups.com</a>
<br class="">Date: 04/09/2020 04:50PM
<br class="">Subject: [CP2K:13100] SCAN XC density functional: Do we have to use specific PSEUDOPOTENTIALS for SCAN? Are they available?
<br class="">
<br class="">Dear CP2K Community,
<br class="">
<br class="">Is there a set or recommended setting for using SCAN in cp2k?
<br class="">
<br class="">More specifically,
<br class="">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 class="">2. Does the D3 correction work automatically now with SCAN. If not, how to specify it?
<br class="">3. Recommendations for grid when using SCAN
<br class="">
<br class="">Thank you,
<br class="">Slava
<br class="">
<br class="">
<br class="">
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