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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">Dear Subhadeep<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">If no unit is specified explicitly, you can assume atomic units like in this case for the spin moment, it is 1 μ_B.<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">Best<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="color:black">From: </span></b><span style="color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of subhadeep banerjee cy16d038 <cy16d038@smail.iitm.ac.in><br>
<b>Date: </b>Monday, 27 May 2024 at 08:54<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:20242] What is the unit of spin moment written in cp2k output file?<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Dear users,<br>
Recently, I performed an SCF calculation in cp2k with one extra electron using unrestricted Kohn-Sham condition. In the output file, net charge and spin moment are printed as follows. Since the unit of the spin moment is not printed in the output file, I am
confused if it is in the SI unit (B.m) or in the Gaussian unit (erg/G). Please help me to get the unit of spin moment printed in the cp2k output file.<br>
<br>
Thanks in advance,<br>
Subhadeep<br>
<br>
<img width="970" height="409" style="width:10.1041in;height:4.2604in" id="_x0000_i1025" src="cid:2323685c-d410-444e-9f66-6291f1446d0b"><o:p></o:p></p>
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