<div dir="ltr">Dear All,<div><br></div><div>Thank you for your helpful comments.</div><div>Indeed, Mg2+ is patological, because when I consider ZnCl2 melt, I have no problem with SCF convergence at much lower grid values. </div><div>I could still get results by using a lot of CPUs. I have no experience with GAPW. Is it going to be much slower than GPW?</div><div><br></div><div>Thank you,</div><div>Slava<br><br>On Tuesday, April 14, 2020 at 5:41:12 PM UTC-4, Matt W wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">There could be two factors to the reported huge cutoff for the MgCl2 salt:<div><br></div><div>(i) Mg is nearly pathological, you need a huge cutoff with unsmoothed GPW scheme to get the 2s semi-core states reasonalbly (so GAPW is much better)</div><div>(ii) SCAN is known to be 'difficult' in some sense, needed much tighter settings (meta GGA). I am not sure if it is compatible with GAPW method?</div><div><br></div><div>For other sytems the cutoff should be less extreme.</div><div><br></div><div>Matt<br><br>On Tuesday, April 14, 2020 at 8:18:46 AM UTC+1, Marcella Iannuzzi wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Slava,<div><br></div><div>Have you tried GAPW. A much lower cutoff should be sufficient and it possibly improves the convergence.</div><div>Kind regards, </div><div>Marcella</div><div><br><br>On Monday, April 13, 2020 at 7:55:08 PM UTC+2, 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><br></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><br></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><br></div><div>Thank you,</div><div>Slava</div><div><br></div><div><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>    </span>&</span><span style="background-color:rgb(224,228,9)">MG</span><span>RID</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>CUTOFF 2300</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>REL_CUTOFF 100</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span>!<span>      </span>NGRIDS 4</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>    </span>&END </span><span style="background-color:rgb(224,228,9)">MG</span><span>RID</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>    </span>&SCF</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>MAX_SCF <span>    </span>150</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>EPS_SCF <span>    </span>3.5E-6</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>SCF_GUESS <span>  </span>RESTART</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>&OUTER_SCF</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>        </span>EPS_SCF 3.5E-6</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>        </span>MAX_SCF 40</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>&END</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>&OT T</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>        </span>MINIMIZER <span>        </span>CG</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>        </span>PRECONDITIONER<span>    </span>FULL_ALL</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>&END OT</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span></span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span>    &END SCF</span></p></div><div><br></div><div><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>     </span>&XC</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>       </span>&XC_FUNCTIONAL</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>         </span>&LIBXC</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>          </span>FUNCTIONAL </span><span style="background-color:rgb(224,228,9)">MG</span><span>GA_X_SCAN</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>         </span>&END LIBXC</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>         </span>&LIBXC</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>           </span>FUNCTIONAL </span><span style="background-color:rgb(224,228,9)">MG</span><span>GA_C_SCAN</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>          </span>&END LIBXC</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>       </span>&END XC_FUNCTIONAL</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>&vdW_POTENTIAL</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>        </span>DISPERSION_FUNCTIONAL PAIR_POTENTIAL</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>        </span>&PAIR_POTENTIAL</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>           </span>R_CUTOFF 40.0</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>           </span>TYPE DFTD3</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>           </span>D3_SCALING 1.0 1.324 0.0</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>           </span>PARAMETER_FILE_NAME<span>            </span>dftd3.dat</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span>! <span>          </span>REFERENCE_FUNCTIONAL SCAN</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>        </span>&END PAIR_POTENTIAL</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>&END vdW_POTENTIAL</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>    </span>&END XC</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span></span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>  </span>&END DFT</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><br></span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>  </span>&SUBSYS</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>    </span>&CELL</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>ABC<span>                          </span>24.450 24.450 24.450</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>PERIODIC <span>                    </span>XYZ</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>    </span>&END CELL</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>    </span>&TOPOLOGY</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>COORD_FILE_FORMAT XYZ</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>COORD_FILE_NAME <a href="http://last_frame_wrapped.xyz" rel="nofollow" target="_blank" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Flast_frame_wrapped.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGJnRCBn1pUVKQMJoAu7-eLpk18TA';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Flast_frame_wrapped.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGJnRCBn1pUVKQMJoAu7-eLpk18TA';return true;">last_frame_wrapped.xyz</a></span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>    </span>&END TOPOLOGY</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>    </span>&KIND Mg</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>BASIS_SET DZVP-MOLOPT-SR-GTH</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>POTENTIAL GTH-SCAN-q10</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>    </span>&END KIND</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>    </span>&KIND Cl</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>BASIS_SET DZVP-MOLOPT-SR-GTH</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>POTENTIAL GTH-SCAN-q7</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>    </span>&END KIND</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span></span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>  </span>&END SUBSYS</span></p></div><div><br></div><div> </div><div><br>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><br></div><div>Thank you for recommendations.</div><div>With regards to very high cutoffs, what should I try?</div><div><br></div><div>I startred with <span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">CUTOFF 600 and </span><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">REL_CUTOFF 100, and this does not seem to work.</span></div><div><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">Which setting would you recommends for SCAN XC?</span></div><div><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px"><br></span></div><div><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">Thank you,</span></div><div><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">Slava</span></div><div><br></div><div><br></div><div><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>    </span>&</span><span style="background-color:rgb(224,228,9)">MG</span><span>RID</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>CUTOFF 600</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>REL_CUTOFF 100</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>    </span>&END </span><span style="background-color:rgb(224,228,9)">MG</span><span>RID</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>    </span>&SCF</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>MAX_SCF <span>    </span>150</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>EPS_SCF <span>    </span>1.0E-6</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>SCF_GUESS <span>  </span>RESTART</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>&OUTER_SCF</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>        </span>EPS_SCF 1.0E-6</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>        </span>MAX_SCF 40</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>&END</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>&OT T</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>        </span>MINIMIZER <span>        </span>CG</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>        </span>PRECONDITIONER<span>    </span>FULL_ALL</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>      </span>&END OT</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><br></span></p><br>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
<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>  
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