<div dir="ltr"><div>Dear
Marcella <br></div><div>thank you very much for the kind reply.</div><div>:-)</div><div>With best regards,</div><div>Victor<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Feb 14, 2022 at 2:57 PM Marcella Iannuzzi <<a href="mailto:marci.akira@gmail.com">marci.akira@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br><br><div>Dear Victor</div><div><br></div><div>The iterations you are pointing to are those for the localisation of the MOS. </div><div>There is a keyword in the localisation section to control the convergence. </div><div><br></div><div>The Lebedev grids can be adapted for each kind individually. </div><div>The optimal number of points in general depends on the maximum angular momentum in the basis set.</div><div> 100/200 are good values, you can easily check whether anything changes using larger values.</div><div><br></div><div>Regards</div><div>Marcella</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, February 13, 2022 at 9:11:37 PM UTC+1 <a href="mailto:volk...@gmail.com" target="_blank">volk...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Dr. Iannuzzi:</div><div>good morning.<br></div><div><br></div><div>I wish to ask you two questions concerning your introduction to NMR under cp2k</div><div><a href="https://www.cp2k.org/_media/events:2015_cecam_tutorial:iannuzzi_spectroscopy_b.pdf" rel="nofollow" target="_blank">https://www.cp2k.org/_media/events:2015_cecam_tutorial:iannuzzi_spectroscopy_b.pdf</a></div><div><br></div><div>1) In your example, Iteration Tolerance for spin 1 converged in 698 iterations</div>100 0.2560E-01<br>....<br>600 0.3288E-03<br><br><b>Is it possible to instruct cp2k <br>not to search for convergence better than 0.1E-03?</b><br><br><div><br></div><div></div>2) In your example, you define<br>&KIND N<br>LEBEDEV_GRID 100<br>RADIAL_GRID 200<br><br><b>May the Grid numbers be different for other atoms?<br></b><div><b>If so, are there any rules to anticipate optimal numbers?</b></div><div><br></div><div>I would be thankful if you comment.</div><div></div><div>Best regards,</div><div>Victor<br></div><div><br></div><div><br></div></blockquote></div>
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