<div dir="ltr">Dear Juerg and All,<div> </div><div>Thank you for recommendations.</div><div>With regards to very high cutoffs, what should I try?</div><div> </div><div>I startred with CUTOFF 600 and REL_CUTOFF 100, and this does not seem to work.</div><div>Which setting would you recommends for SCAN XC?</div><div> </div><div>Thank you,</div><div>Slava</div><div> </div><div> </div><div> &MGRID CUTOFF 600 REL_CUTOFF 100 &END MGRID &SCF MAX_SCF 150 EPS_SCF 1.0E-6 SCF_GUESS RESTART &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 40 &END &OT T MINIMIZER CG PRECONDITIONER FULL_ALL &END OT On Friday, April 10, 2020 at 6:31:42 AM UTC-4, jgh wrote:<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></div>