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<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US">Dear Garima<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">With the &BS section, you can only define the electronic configuration of an atomic kind for the initial atomic guess which is gone already after the first SCF iteration step. You cannot
fix any electronic configuration in that way.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Best<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><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 GARIMA <bangar263@gmail.com><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Tuesday, 14 June 2022 at 14:45<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:17163] NEL value for Oxygen<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Dear cp2k users,<br>
<br>
I am using Fe(III)-O2- based system for my calculations. I am facing problem in fixing the NEL value for O atom in that.<br>
&BS<br>
&ALPHA<br>
NEL -1 <br>
L 1 <br>
N 2 <br>
&END ALPHA<br>
&BETA<br>
NEL 0 <br>
L 1 <br>
N 2 <br>
<br>
<br>
I am not able to get positive spin moment for distal oxygen. I tried different combinations of NEL but, every time proximal O spin moment is positive and distal O is getting negative value<br>
Can anyone help me to fix the NEL value with which I can do broken symmetry calculations..<br>
<br>
Thanks,<br>
Garima<o:p></o:p></p>
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