<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 class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><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; color: rgb(0, 0, 0);"><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; color: rgb(0, 0, 0);"><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><span class="s1" style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px; font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>&END </span><span class="s2" style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px; font-variant-ligatures: no-common-ligatures; background-color: rgb(224, 228, 9);">XC</span><span class="s1" style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px; font-variant-ligatures: no-common-ligatures;">_GRID</span></div><div><span class="s1" style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px; font-variant-ligatures: no-common-ligatures;">Interestingly, removing them requires</span> CUTOFF<font color="#000000" face="Menlo"><span style="font-size: 11px; font-variant-ligatures: no-common-ligatures;"> of at least 1200.</span></font></div><div><font color="#000000" face="Menlo"><span style="font-size: 11px; font-variant-ligatures: no-common-ligatures;">A question to developers: What do these parameters do and what do those specific options mean?</span></font></div><div><font color="#000000" face="Menlo"><span style="font-size: 11px; font-variant-ligatures: no-common-ligatures;">There is very little information in the manual about these options.</span></font></div><div><font color="#000000" face="Menlo"><span style="font-size: 11px; font-variant-ligatures: no-common-ligatures;"><br></span></font></div><div><font color="#000000" face="Menlo"><span style="font-size: 11px; font-variant-ligatures: no-common-ligatures;">Thank you</span></font></div><div><font color="#000000" face="Menlo"><span style="font-size: 11px; font-variant-ligatures: no-common-ligatures;">Slava</span></font></div><div><font color="#000000" face="Menlo"><span style="font-size: 11px; font-variant-ligatures: no-common-ligatures;">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> <br> -- <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 rel="nofollow">c...@googlegroups.com</a>. <br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/43781524-ffdc-45d0-8899-258ace32638e%40googlegroups.com" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/43781524-ffdc-45d0-8899-258ace32638e%40googlegroups.com';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/43781524-ffdc-45d0-8899-258ace32638e%40googlegroups.com';return true;">https://groups.google.com/d/<wbr>msgid/cp2k/43781524-ffdc-45d0-<wbr>8899-258ace32638e%<wbr>40googlegroups.com</a>. <br> <br></blockquote></div></blockquote></div></div>