Hi Matthias, <div><br /></div><div>I added k points (I tried two sets of k points: 2x2x1 & 3x3x2) to both cases (Multiplicity =1 &193) for my bulk Ni. I also played with different smearing temperatures (500 & 1000 & 1500 K) for each simulation with specified k points.</div><div><br /></div><div>My simulations with Multiplicity = 1 always converged no matter what combination of settings, however, none of my simulations converged with Multiplicity = 193. Therefore, my current understanding is that the k points may not be the issue. What else do you think I can give a shot?</div><div><br /></div><div>My inputs and outputs with k points & higher smearing temperature under multiplicity 1 & 193 are attached. </div><div><br /></div><div>Many thanks,</div><div>Sincerely,</div><div>Geng<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2023年5月4日星期四 UTC-4 11:50:11<Krack Matthias> 写道：<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-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Hi Geng<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Did you try to add k points already, because you have bulk metal system?<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">HTH<u></u><u></u></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of GENG YUAN <<a href data-email-masked rel="nofollow">yuange...@gmail.com</a>><br> <b>Date: </b>Thursday, 4 May 2023 at 17:36<br> <b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject: </b>Re: [CP2K:18765] Bulk nickel optimization cannot converge under specific multiplicity<u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hi Matthias, <u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Many thanks for your advice, yes, I tried higher temperature at 1000 and 1500 K for both cases. <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Still, the optimization with default value of multiplicity (1) could converge at either 1000K or 1500K, but it couldn't converge with multiplicity of 193 under these higher temperatures.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Should I try much higher temperatures or please let me know if you have any other thought.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Sincerely,<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <span style="font-size:11.0pt">Geng<u></u><u></u></span></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">在</span><span style="font-size:11.0pt">2023</span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">年</span><span style="font-size:11.0pt">5</span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">月</span><span style="font-size:11.0pt">4</span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">日星期四</span><span style="font-size:11.0pt"> UTC-4 03:11:14<Krack Matthias> </span><span lang="EN-GB" style="font-size:11.0pt;font-family:"MS Gothic"">写道：</span><span style="font-size:11.0pt"><u></u><u></u></span></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"> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="DE-CH" style="font-size:11.0pt">Hi</span><span style="font-size:11.0pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="DE-CH" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">Did you try already a larger smearing temperature than 500 K?</span><span style="font-size:11.0pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">Matthias</span><span style="font-size:11.0pt"><u></u><u></u></span></p> </div> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><u></u><u></u></span></p> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-bottom:12.0pt;margin-left:72.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span> <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>> on behalf of GENG YUAN <<span><a href data-email-masked rel="nofollow">yuange...@gmail.com</a></span>><br> <b>Date: </b>Wednesday, 3 May 2023 at 20:03<br> <b>To: </b>cp2k <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>><br> <b>Subject: </b>[CP2K:18760] Bulk nickel optimization cannot converge under specific multiplicity</span><span style="font-size:11.0pt"><u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt">Dear all,<u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt">I am trying to optimize a bulk nickel with 96 atoms. As Ni is supposed to be ferromagnetic, I performed the optimization with a multiplicity of 96*2+1=193 but the energy couldn't converge within 500 SCF steps. However, I found that it could converge if I only change the multiplicity to its default value (1). <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt">My inputs and outputs for both cases are attached, the only difference between these two cases is the multiplicity in the input file (one is 1 while the other is 193). I am wondering why the optimization couldn't converge with the specific multiplicity and I would appreciate any ideas on how to figure out this issue.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt">Many thanks,<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt">Geng<u></u><u></u></span></p> </div> </div> </div> <div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt">-- <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 <span><a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a></span>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/8c533b46-b7bd-469b-8e31-4b6558f7dd13n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/8c533b46-b7bd-469b-8e31-4b6558f7dd13n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1683813932797000&usg=AOvVaw1xLOtf75W-2hY_ow8ifk7v"> https://groups.google.com/d/msgid/cp2k/8c533b46-b7bd-469b-8e31-4b6558f7dd13n%40googlegroups.com</a>.<u></u><u></u></span></p> </div> </div> </blockquote> </div> </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">-- <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></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/1ec0b12b-8c7c-4712-99ee-9aab7ea89dfbn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/1ec0b12b-8c7c-4712-99ee-9aab7ea89dfbn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1683813932797000&usg=AOvVaw2HkYyDmwXeUWwL4rSFuXou"> https://groups.google.com/d/msgid/cp2k/1ec0b12b-8c7c-4712-99ee-9aab7ea89dfbn%40googlegroups.com</a>.<u></u><u></u></span></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/3ee72f9d-9e4e-4dde-8554-356a4b630878n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/3ee72f9d-9e4e-4dde-8554-356a4b630878n%40googlegroups.com</a>.<br />