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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" 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 already a larger smearing temperature than 500 K?<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>Wednesday, 3 May 2023 at 20:03<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:18760] 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">Dear all,<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">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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<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">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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<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,<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><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 style="font-size:11.0pt">--
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