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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi Geng<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Did you try to add k points already, because you have bulk metal system?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of GENG YUAN <yuangeng0821@gmail.com><br>
<b>Date: </b>Thursday, 4 May 2023 at 17:36<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>Re: [CP2K:18765] Bulk nickel optimization cannot converge under specific multiplicity<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hi Matthias, <o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<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. <o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<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.<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<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.<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Sincerely,<o:p></o:p></span></p>
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<span style="font-size:11.0pt">Geng<o:p></o:p></span></p>
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<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"><o:p></o:p></span></p>
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<span lang="DE-CH" style="font-size:11.0pt">Hi</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="DE-CH" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<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"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt">Matthias</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><span class="MsoHyperlink">cp...@googlegroups.com</span> <<span class="MsoHyperlink">cp...@googlegroups.com</span>> on behalf of GENG YUAN <<span class="MsoHyperlink">yuange...@gmail.com</span>><br>
<b>Date: </b>Wednesday, 3 May 2023 at 20:03<br>
<b>To: </b>cp2k <<span class="MsoHyperlink">cp...@googlegroups.com</span>><br>
<b>Subject: </b>[CP2K:18760] Bulk nickel optimization cannot converge under specific multiplicity</span><span style="font-size:11.0pt"><o:p></o:p></span></p>
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<span style="font-size:11.0pt">Dear all,<o:p></o:p></span></p>
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<span style="font-size:11.0pt"> <o:p></o:p></span></p>
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<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). <o:p></o:p></span></p>
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<span style="font-size:11.0pt"> <o:p></o:p></span></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;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.<o:p></o:p></span></p>
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<span style="font-size:11.0pt"> <o:p></o:p></span></p>
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<span style="font-size:11.0pt">Many thanks,<o:p></o:p></span></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt">
<span style="font-size:11.0pt">Geng<o:p></o:p></span></p>
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