<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><meta http-equiv=Content-Type content="text/html; charset=utf-8"><meta name=Generator content="Microsoft Word 15 (filtered medium)"><style></style></head><body lang=EN-GB link=blue vlink=purple style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal>Hi Anna,<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal> Thanks for your help. I still got some question about input files:<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><ol style='margin-top:0cm' start=1 type=1><li class=MsoListParagraph style='margin-left:-12.75pt;mso-list:l0 level1 lfo1'>Do I need to add smear section when calculating the spe or optimising the cell and structure?<o:p></o:p></li><li class=MsoListParagraph style='margin-left:-12.75pt;mso-list:l0 level1 lfo1'>Should ngrids parameter be changed after the cutoff and rcutoff increase?<o:p></o:p></li></ol><p class=MsoNormal style='margin-left:5.25pt'><o:p> </o:p></p><p class=MsoNormal style='margin-left:5.25pt'>Thanks for your help again.<o:p></o:p></p><p class=MsoNormal style='margin-left:5.25pt'><o:p> </o:p></p><p class=MsoNormal style='margin-left:5.25pt'>Sincerely,<o:p></o:p></p><p class=MsoNormal style='margin-left:5.25pt'><o:p> </o:p></p><p class=MsoNormal style='margin-left:5.25pt'>Lei Chen <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></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> cp2k@googlegroups.com <cp2k@googlegroups.com> <b>On Behalf Of </b>Anna Hehn<br><b>Sent:</b> 14 June 2022 08:08<br><b>To:</b> cp2k@googlegroups.com<br><b>Subject:</b> Re: [CP2K:17156] cutoff test didn't converged<o:p></o:p></span></p></div><p class=MsoNormal><o:p> </o:p></p><div><p class=MsoNormal>Dear Lei Chen,<o:p></o:p></p><div><p class=MsoNormal><o:p> </o:p></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.<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Best regards,<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Anna<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div></div><p class=MsoNormal><o:p> </o:p></p><div><div><p class=MsoNormal>Am Mo., 13. Juni 2022 um 20:37 Uhr schrieb LEI CHEN <<a href="mailto:bty038@gmail.com">bty038@gmail.com</a>>:<o:p></o:p></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 ,<o:p></o:p></p><div><p class=MsoNormal><o:p> </o:p></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) <o:p></o:p></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<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal> could anybody help me with that. the input file is attached. thanks a lot for any help.<o:p></o:p></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="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@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">https://groups.google.com/d/msgid/cp2k/95e1ec3a-6aea-463f-ab05-f89f2fce70c0n%40googlegroups.com</a>.<o:p></o:p></p></blockquote></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">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="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/CACM8JBkt48gCJOQqyoWOLAuxHHVeDPhn-0dFC0YqPmAkDMpZ_A%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CACM8JBkt48gCJOQqyoWOLAuxHHVeDPhn-0dFC0YqPmAkDMpZ_A%40mail.gmail.com</a>.<o:p></o:p></p></div></body></html> <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/016f01d87fc9%241cb35b20%24561a1160%24%40gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/016f01d87fc9%241cb35b20%24561a1160%24%40gmail.com</a>.<br />