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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Dear Ivan<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoListParagraph" style="text-indent:-18.0pt;mso-list:l0 level1 lfo1"><![if !supportLists]><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><span style="mso-list:Ignore">a)<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">SMEAR allows for fractional orbital occupations whereas LSD with RELAX_MULTIPLICITY is meant for systems with integer occupations, e.g. to allow for
the spin flip needed to switch automatically from a singlet to a possibly lower lying triplet state. Thus, these schemes are not equivalent.<o:p></o:p></span></p>
<p class="MsoListParagraph" style="text-indent:-18.0pt;mso-list:l0 level1 lfo1"><![if !supportLists]><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><span style="mso-list:Ignore">b)<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">The expectation value of S**2 is only defined for calculations with integer orbital occupations Therefore this properties is not calculated/printed
when SMEAR is active.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<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>Ivan Gladich<br>
<b>Sent:</b> Dienstag, 18. August 2020 15:56<br>
<b>To:</b> cp2k <...@googlegroups.com><br>
<b>Subject:</b> [CP2K:13797] SMEAR vs. LSD+RELAX_MULTIPLICITY/MULTIPLICITY<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><a name="_GoBack"></a><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black">Dear CP2K users,</span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black"> </span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black">I would like some clarifications about SMEAR vs. LSD +RELAX_MULTIPLICTY in cp2k. I am trying to simulate a metallic nanoparticle
(few tens of atoms) in water</span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black"> </span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black">I have two (maybe simple) questions:</span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black"> </span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black">a) From this post </span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:18.0pt;caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black"><a href="https://groups.google.com/forum/#!topic/cp2k/GEKLwRQat_M"><span style="color:#954F72">https://groups.google.com/forum/#!topic/cp2k/GEKLwRQat_M</span></a></span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:18.0pt;caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black"> </span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:18.0pt;caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black">my understanding is that the SMEAR option populates the alpha and beta channel according to a Fermi-Dirac </span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:18.0pt;caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black"> </span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:18.0pt;caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black">In LSD + MULTIPLICITY (or LSD + RELAX MULTIPLICITY)</span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:18.0pt;caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black"><a href="https://groups.google.com/forum/#!searchin/cp2k/smearing$20spin%7Csort:date/cp2k/ugkJLz4PSSI/C-ProBR6BwAJ"><span style="color:#954F72">https://groups.google.com/forum/#!searchin/cp2k/smearing$20spin%7Csort:date/cp2k/ugkJLz4PSSI/C-ProBR6BwAJ</span></a></span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:18.0pt;caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black"> </span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:18.0pt;caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black">my understating is that after energy levels are calculated, electrons are placed according to Aufbau principle,
from the lowest to the highest in an unrestricted scheme. If MULTIPLICITY is set, the multiplicity is fixed, with RELAX_MULTIPLICITY no</span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:18.0pt;caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black"> </span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:18.0pt;caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black">Please correct me if my understanding is mistaken.</span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:18.0pt;caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black"> </span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:18.0pt;caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black">Question: are the two approaches (SMEAR vs. LSD +RELAX_MULTIPLICTY) equivalent? One approach is more appropriate
than the other for particular systems? Is the computational cost the same?</span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:18.0pt;caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black"> </span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black">b) If I use LSD +MULTIPLICTY in the output I get the</span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black"> </span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black">“Integrated absolute spin density” and “Ideal and single determinant S**2”</span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black"> </span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:black">That are </span><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:#222222">equations (2.271) and (2.272)<span class="apple-converted-space"> in
“</span>Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory<span class="apple-converted-space">,</span>Attila Bangha Szabo, Neil S. Ostlund</span><span class="apple-converted-space"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:#222222"> “</span></span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span class="apple-converted-space"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:#222222"> </span></span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span class="apple-converted-space"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:#222222"><a href="https://groups.google.com/forum/#!topic/cp2k/flEEaseAd7c"><span style="color:#954F72">https://groups.google.com/forum/#!topic/cp2k/flEEaseAd7c</span></a></span></span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span class="apple-converted-space"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:#222222"> </span></span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span class="apple-converted-space"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:#222222"> </span></span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span class="apple-converted-space"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:#222222">If I see the output of my calculation with SMEAR I do not see such or any other information
about the spin state of my system. </span></span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span class="apple-converted-space"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:#222222"> </span></span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span class="apple-converted-space"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:#222222">Question: Is this expected? How I can easily get information about the spin state of my system
when using SMEAR?</span></span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span class="apple-converted-space"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:#222222"> </span></span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span class="apple-converted-space"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:#222222">Thank you very much for any possible help</span></span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span class="apple-converted-space"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:#222222"> </span></span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span class="apple-converted-space"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:#222222">Best regards</span></span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="caret-color: rgb(0, 0, 0)"><span class="apple-converted-space"><span style="font-size:13.5pt;font-family:"Arial",sans-serif;color:#222222">Ivan</span></span><span style="font-size:13.5pt;color:black"><o:p></o:p></span></p>
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