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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi Yue<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">MULTIPLICITY is an optional keyword that defines only the initial multiplicity of the system, i.e. the initial number (distribution) of spin-up and spin-down electrons.
That is, however, overwritten by the constraint FIXED_MAGNETIC_MOMENT during a run with SMEARing active. Note, that the multiplicity is no longer a well-defined quantity with SMEARing.<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 Qiang Yue <yuegrit@gmail.com><br>
<b>Date: </b>Thursday, 2 November 2023 at 02:48<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:19449] FIXED_MAGNETIC_MOMENT can't work<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 CP2K forum,<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 did structure optimization simulations with restricted total magnetization.<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">There were 129 carbon atoms in my system with 0.3 </span><span style="font-size:10.5pt;font-family:"Times New Roman",serif">μ<sub>B</sub></span><span style="font-size:11.0pt">/atom.<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">So I set MULTIPLICITY as 40, and FIXED_MAGNETIC_MOMENT as 39.<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">But the simulation stopped with error like this:<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"><img width="915" height="252" style="width:9.5312in;height:2.625in" id="_x0000_i1027" src="cid:72c6280e-3986-42d4-8315-1158e466d982"><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">So I turned off the keyword MULTIPLICITY, which will be set as 1 automatically.<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">This time my calculation could work. But there were strange things in the output file:<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><img width="947" height="427" style="width:9.8645in;height:4.4479in" id="_x0000_i1026" src="cid:2fd04cbc-10c6-48a8-ba3e-515ec36e2531"><o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><img width="954" height="314" style="width:9.9375in;height:3.2708in" id="_x0000_i1025" src="cid:752d38e7-09b6-4b75-922e-889514b815cb"><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">As shown in two figure above, there are same numbers of up electrons and down electrons at every iteration, and the iteration converges. But after the iteration over, Mulliken population
analysis shows there are difference in the number of up electrons and down electrons as my prediction. <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 question is whether the parameters (MULTIPLICITY=1 and FIXED_MAGNETIC_MOMENT =39 ) are right for my calculation? <o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">If not, could you please give me some suggestions ? Thank you.<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 yours,<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Yue Qiang<o:p></o:p></span></p>
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