<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 Slava, <div class=""> </div><div class="">I understand. What I wanted to say that these things are only very weakly related. </div><div class="">Instead of tempting around with the density cutoff values, try to improve the SCF </div><div class="">section, or directly change to a diagonalization based eigenvalue solver. </div><div class="">Using OT, you may try to reduce MAX_SCF to 50 for instance, reduce stepsize </div><div class="">and energy_gap …</div><div class=""> </div><div class="">Cheers, </div><div class="">Thomas</div><div class=""><div> <blockquote type="cite" class=""><div class="">Am 13.04.2020 um 21:01 schrieb Vyacheslav Bryantsev <<a href="mailto:vyachesla...@gmail.com" class="">vyachesla...@gmail.com</a>>:</div> <div class=""><div dir="ltr" class="">Dear Thomas.<div class=""> </div><div class="">I am familiar with this tutorial. </div><div class="">The purpose for having so high CUTOFF and REL_CUTOFF is not to get the converged results, but simply be able to converge SCF for consecutive MD steps.</div><div class="">For example, using CUTOFF 1500 and REL_CUTOFF 200 would give converged SCF cycles taking 1000s of steps for consecutive MD steps. Less than 10 SCF would be needed by using CUTOFF 2300, as was empirically found. </div><div class="">I will be happy to provide complete input files, if needed.</div><div class=""> </div><div class="">Thank you,</div><div class="">Slava</div><div class=""> On Monday, April 13, 2020 at 2:11:55 PM 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" class="">Dear Vyacheslav, <div class=""> </div><div class="">such a large density cutoff strikes me as odd. SCF convergence behavior isn’t </div><div class="">a good indicator to converge CUTOFF and REL_CUTOFF. Please have a look </div><div class="">at: <a href="https://www.cp2k.org/howto:converging_cutoff" target="_blank" rel="nofollow" class="">https://www.cp2k.org/howto:converging_cutoff</a> </div><div class="">IMHO, <span style="color:rgb(51,51,51);font-family:Consolas,"Andale Mono WT","Andale Mono","Bitstream Vera Sans Mono","Nimbus Mono L",Monaco,"Courier New",monospace;font-size:14px;background-color:rgb(251,250,249)" class="">Total charge density on r- and g-space grids are </div><div class="">much stronger indicators … Cheers, </div><div class="">Thomas <div class=""> <blockquote type="cite" class=""><div class="">Am 13.04.2020 um 19:55 schrieb Vyacheslav Bryantsev <<a target="_blank" gdf-obfuscated-mailto="m9gk_RXEAQAJ" rel="nofollow" class="">vyachesla...@gmail.com</a>>:</div> <div class=""><div dir="ltr" style="font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none" class="">Dear Juerg and All,<div class=""> </div><div class="">Here I provide an update for a large band gap system, consisting of Mg2+ and Cl- ions (molten salt). </div><div class="">Very high CUTOFF 2300 and REL_CUTOFF 100 were necessary to get converged SCF results with SCAN-D3 XC, suitable for MD. </div><div class="">Using lower cutoffs, such as CUTOFF 2000 and REL_CUTOFF 100 were not sufficient, because it required more > 100 SCF steps for some fraction of MD steps, which is not acceptable. Because of that, the average time for AIMD was higher than for the case with CUTOFF 2300.</div><div class=""> </div><div class="">The portion of used input file is shown below. The average time for each SCF step is 5-6 times slower compared to PBE-D3. </div><div class="">Is this the expected behavior? Are there any ways I can explore to speed up SCAN-D3 calculations, used in the context of AIMD.</div><div class=""> </div><div class="">Thank you,</div><div class="">Slava</div><div class=""> </div><div class=""> &MGRID CUTOFF 2300 REL_CUTOFF 100! NGRIDS 4 &END MGRID &SCF MAX_SCF 150 EPS_SCF 3.5E-6 SCF_GUESS RESTART &OUTER_SCF EPS_SCF 3.5E-6 MAX_SCF 40 &END &OT T MINIMIZER CG PRECONDITIONER FULL_ALL &END OT<div style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo" class=""> </div> &END SCF</div><div class=""> </div><div class=""> &XC &XC_FUNCTIONAL &LIBXC FUNCTIONAL MGGA_X_SCAN &END LIBXC &LIBXC FUNCTIONAL MGGA_C_SCAN &END LIBXC &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL R_CUTOFF 40.0 TYPE DFTD3 D3_SCALING 1.0 1.324 0.0 PARAMETER_FILE_NAME dftd3.dat! REFERENCE_FUNCTIONAL SCAN &END PAIR_POTENTIAL &END vdW_POTENTIAL &END XC<div style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo" class=""> </div> &END DFT &SUBSYS &CELL ABC 24.450 24.450 24.450 PERIODIC XYZ &END CELL &TOPOLOGY COORD_FILE_FORMAT XYZ COORD_FILE_NAME <a href="http://last_frame_wrapped.xyz/" target="_blank" rel="nofollow" class="">last_frame_wrapped.xyz</a> &END TOPOLOGY &KIND Mg BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-SCAN-q10 &END KIND &KIND Cl BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-SCAN-q7 &END KIND<div style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo" class=""> </div> &END SUBSYS</div><div class=""> </div><div class=""> </div><div class=""> On Monday, April 13, 2020 at 10:09:19 AM UTC-4, Vyacheslav Bryantsev wrote:<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div dir="ltr" class="">Dear Juerg and All,<div class=""> </div><div class="">Thank you for recommendations.</div><div class="">With regards to very high cutoffs, what should I try?</div><div class=""> </div><div class="">I startred with CUTOFF 600 and REL_CUTOFF 100, and this does not seem to work.</div><div class="">Which setting would you recommends for SCAN XC?</div><div class=""> </div><div class="">Thank you,</div><div class="">Slava</div><div class=""> </div><div class=""> </div><div class=""> &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:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);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" rel="nofollow" target="_blank" class="">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 rel="nofollow" class="">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a rel="nofollow" class="">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a rel="nofollow" class="">c...@googlegroups.com</a>> From: "Vyacheslav Bryantsev" Sent by: <a rel="nofollow" class="">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 rel="nofollow" class="">c...@googlegroups.com</a>. 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