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<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Dear Ron<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">You are welcome to improve the keyword description via the
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html#RELAX_MULTIPLICITY">
"Edit on Github"</a> link.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Your system is a bit more advanced than a simple gas phase O2 molecule. Moreover, you use k points with Broyden mixing and Fermi smearing and thus
you won’t see the printout “</span><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D">Ideal and single determinant S**2</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">” as indicated by the warning:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:Consolas;color:#1F497D">*** WARNING in qs_scf_post_gpw.F:1717 :: Spin contamination estimate not ***<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:Consolas;color:#1F497D">*** implemented for k-points<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Alternatively, you may check the final line of the Mulliken population analysis<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:Consolas;color:#1F497D"># Orbital AO symbol Orbital population (alpha,beta) Net charge Spin moment<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:Consolas;color:#1F497D">. . .<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:Consolas;color:#1F497D"># Total charge and spin 39.000000 37.000000 -0.000000 2.000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Best<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com>
<b>On Behalf Of </b>Ronald Cohen<br>
<b>Sent:</b> Donnerstag, 12. September 2019 15:22<br>
<b>To:</b> cp...@googlegroups.com<br>
<b>Subject:</b> Re: [CP2K:12216] Spin Polarization in Kohn-Sham calculations<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Dear Matthias,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Thank you so much! The input is attached. I did not understand the documentation clearly! It says:<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="color:#FF2600">RELAX_MULTIPLICITY {Real}</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="color:#FF2600">Do not enforce the occupation of alpha and beta MOs due to the initially defined multiplicity, but rather follow an Aufbau principle. A threshold value greater than zero activates this option. Larger threshold
values increase the probability for a spin flip. This option is only valid for unrestricted (i.e. spin polarised) Kohn-Sham (UKS) calculations.</span><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I originally had .5 and then 3, thinking this was a range in allowed multiplicity.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I never saw the line <span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Ideal and single determinant S**2
</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">because I did not allow the jobs to finish, and it seems it is not printed earlier!</span><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Thank you again,</span><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Ron</span><o:p></o:p></p>
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