Hi Matthias, <div><br /></div><div>Many thanks for your advice, yes, I tried higher temperature at 1000 and 1500 K for both cases. </div><div><br /></div><div>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.</div><div><br /></div><div>Should I try much higher temperatures or please let me know if you have any other thought.</div><div><br /></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 03:11:14<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="DE-CH" style="font-size:11.0pt">Hi<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH" 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 already a larger smearing temperature than 500 K?<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">Matthias<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>
<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>Wednesday, 3 May 2023 at 20:03<br>
<b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:18760] 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">Dear all,<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">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: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">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: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,<u></u><u></u></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Geng<u></u><u></u></span></p>
</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>
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=1683300500484000&usg=AOvVaw16aK-BiHcfUqO2xB2yaxW9">
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>
<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/1ec0b12b-8c7c-4712-99ee-9aab7ea89dfbn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/1ec0b12b-8c7c-4712-99ee-9aab7ea89dfbn%40googlegroups.com</a>.<br />