<div dir="ltr">Dear Juerg and All,<div> </div><div>Here I provide an update for a large band gap system, consisting of Mg2+ and Cl- ions (molten salt). </div><div>Very high CUTOFF 2300 and REL_CUTOFF 100 were necessary to get converged SCF results with SCAN-D3 XC, suitable for MD. </div><div>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> </div><div>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>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> </div><div>Thank you,</div><div>Slava</div><div> </div><div> &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 &END SCF</div><div> </div><div> &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 &END DFT &SUBSYS &CELL ABC 24.450 24.450 24.450 PERIODIC XYZ &END CELL &TOPOLOGY COORD_FILE_FORMAT XYZ COORD_FILE_NAME last_frame_wrapped.xyz &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 &END SUBSYS</div><div> </div><div> </div><div> On Monday, April 13, 2020 at 10:09:19 AM UTC-4, Vyacheslav Bryantsev wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><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" 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/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">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a rel="nofollow">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a rel="nofollow">c...@googlegroups.com</a>> From: "Vyacheslav Bryantsev" Sent by: <a rel="nofollow">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">c...@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" 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/msgid/cp2k/43781524-ffdc-45d0-8899-258ace32638e%40googlegroups.com</a>. </blockquote></div></div></blockquote></div></div>