<div dir="ltr"><div>Dear Prof. Hutter and Bryantsev,</div><div>In my FPMD simulations for aqueous simulation 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> </div> 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 1) Many people have used PBE pp previously. SCAN optimized pp can be found at <a href="https://github.com/juerghutter/GTH/blob/master/SCAN/POTENTIAL" target="_blank" rel="nofollow" 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/juerghutter/GTH/blob/master/SCAN/POTENTIAL</a> 2) Newly published SCAN parameters for D3 are available in the current version of CP2K from Github. For older version you need to add a line in the input with the parameters. 3) Use very high cutoffs, depending on your system. If the cutoff is not high enough SCF will not converge smoothly to a low value (10^-7 in OT). I don't have experience if the smoothing methods work to reduce the cutoff. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="gPvjGDu_AAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="gPvjGDu_AAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="gPvjGDu_AAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> From: "Vyacheslav Bryantsev" Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="gPvjGDu_AAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> Date: 04/09/2020 04:50PM Subject: [CP2K:13100] SCAN XC density functional: Do we have to use specific PSEUDOPOTENTIALS for SCAN? Are they available? Dear CP2K Community, Is there a set or recommended setting for using SCAN in cp2k? More specifically, 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? 2. Does the D3 correction work automatically now with SCAN. If not, how to specify it? 3. Recommendations for grid when using SCAN Thank you, Slava -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="gPvjGDu_AAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/43781524-ffdc-45d0-8899-258ace32638e%40googlegroups.com" target="_blank" rel="nofollow" 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/msgid/cp2k/43781524-ffdc-45d0-8899-258ace32638e%40googlegroups.com</a>. </blockquote></div>