Hi Lei Chen<div><br></div><div>1. Smearing is for metals without an energy gap, if I understand it correctly. Do MOF's have gaps?</div><div>2. Whatever gives you the most efficiency. See the tutorial on a convergence study (<a href="https://www.cp2k.org/howto:converging_cutoff">https://www.cp2k.org/howto:converging_cutoff</a>).</div><div><br></div><div>Regards</div><div>Sam<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, June 14, 2022 at 10:31:21 AM UTC+2 bty...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div lang="EN-GB" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal">Hi Anna,<u></u><u></u></p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal"> Thanks for your help. I still got some question about input files:<u></u><u></u></p><p class="MsoNormal"><u></u> <u></u></p><ol style="margin-top:0cm" start="1" type="1"><li>Do I need to add smear section when calculating the spe or optimising the cell and structure?<u></u><u></u></li><li>Should ngrids parameter be changed after the cutoff and rcutoff increase?<u></u><u></u></li></ol><p class="MsoNormal" style="margin-left:5.25pt"><u></u> <u></u></p><p class="MsoNormal" style="margin-left:5.25pt">Thanks for your help again.<u></u><u></u></p><p class="MsoNormal" style="margin-left:5.25pt"><u></u> <u></u></p><p class="MsoNormal" style="margin-left:5.25pt">Sincerely,<u></u><u></u></p><p class="MsoNormal" style="margin-left:5.25pt"><u></u> <u></u></p><p class="MsoNormal" style="margin-left:5.25pt">Lei Chen <u></u><u></u></p></div></div><div lang="EN-GB" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal"><u></u> <u></u></p><div style="border:none;border-top:solid #e1e1e1 1.0pt;padding:3.0pt 0cm 0cm 0cm"><p class="MsoNormal"><b><span lang="EN-US">From:</span></b><span lang="EN-US"> <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> <b>On Behalf Of </b>Anna Hehn<br><b>Sent:</b> 14 June 2022 08:08<br><b>To:</b> <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a><br><b>Subject:</b> Re: [CP2K:17156] cutoff test didn't converged<u></u><u></u></span></p></div><p class="MsoNormal"><u></u> <u></u></p><div><p class="MsoNormal">Dear Lei Chen,<u></u><u></u></p><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">I would recommend to try out larger cutoffs when dealing with MOFs, starting e.g. with a CUTOFF of 900 and a REL_CUTOFF of 80.<u></u><u></u></p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">Best regards,<u></u><u></u></p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">Anna<u></u><u></u></p></div><div><p class="MsoNormal"><u></u> <u></u></p></div></div><p class="MsoNormal"><u></u> <u></u></p><div><div><p class="MsoNormal">Am Mo., 13. Juni 2022 um 20:37 Uhr schrieb LEI CHEN <<a href data-email-masked rel="nofollow">bty...@gmail.com</a>>:<u></u><u></u></p></div><blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"><p class="MsoNormal">Hi ,<u></u><u></u></p><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal"> I 'm doing the test of optimising the cutoff test according to the cp2k page (periodic MOF structure ). what I tried is from 300 to 500. however, I found that there got some value that is hard to reach SCF convergence (300, 420, 430, 460, 470) or converged at a strange value that don't follow the trend (when you enhance the cutoff value ,it would converge near one value, 410, 450, 480 490) <u></u><u></u></p></div><div><p class="MsoNormal">310 -538.32547<br>320 -538.32534<br>330 -538.32417<br>340 -538.32417<br>350 -538.32287<br>360 -538.32287<br>370 -538.32287<br>380 -538.32287<br>390 -538.32287<br>400 -538.32287<br>410 -538.33887 <br>440 -538.32259<br>450 -538.33843<br>480 -538.33901<br>490 -538.33901<br>500 -538.32268<u></u><u></u></p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal"> could anybody help me with that. the input file is attached. thanks a lot for any help.<u></u><u></u></p></div><p class="MsoNormal">-- <br>You received this message because you are subscribed to the Google Groups "cp2k" group.<br>To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br>To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/95e1ec3a-6aea-463f-ab05-f89f2fce70c0n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/95e1ec3a-6aea-463f-ab05-f89f2fce70c0n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1655371799962000&usg=AOvVaw2Y6UJePPCDyfsJm06ONNrV">https://groups.google.com/d/msgid/cp2k/95e1ec3a-6aea-463f-ab05-f89f2fce70c0n%40googlegroups.com</a>.<u></u><u></u></p></blockquote></div></div></div><div lang="EN-GB" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal">-- <br>You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br>To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/x2hXheHwV6o/unsubscribe" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/topic/cp2k/x2hXheHwV6o/unsubscribe&source=gmail&ust=1655371799962000&usg=AOvVaw3GqggWIk_5Sfi3-CbGyJqu">https://groups.google.com/d/topic/cp2k/x2hXheHwV6o/unsubscribe</a>.<br>To unsubscribe from this group and all its topics, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br>To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CACM8JBkt48gCJOQqyoWOLAuxHHVeDPhn-0dFC0YqPmAkDMpZ_A%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/CACM8JBkt48gCJOQqyoWOLAuxHHVeDPhn-0dFC0YqPmAkDMpZ_A%2540mail.gmail.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1655371799962000&usg=AOvVaw3FDfy7VUEQu-j83fl8BFt9">https://groups.google.com/d/msgid/cp2k/CACM8JBkt48gCJOQqyoWOLAuxHHVeDPhn-0dFC0YqPmAkDMpZ_A%40mail.gmail.com</a>.<u></u><u></u></p></div></div></blockquote></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/da828bb8-0f08-4d5f-8af0-ad20db74cd2bn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/da828bb8-0f08-4d5f-8af0-ad20db74cd2bn%40googlegroups.com</a>.<br />