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<p>May I ask what is the meaning to have half electrons with alpha
spin? According to my understanding, in the BS section, the real
electrons with alpha spin is calculated as (7+4)/2=5.5 where 7 is
the outer electron numbers of Co? And the electron with beta spin
is (7+1)/2=4? Am I correct? I do not understand how the 5.5
electrons go? Thank you very much.<br>
</p>
<div class="moz-cite-prefix">On 6/12/2019 9:35 pm, Elham M.Goliaei
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:509c2a92-4399-40...@googlegroups.com">
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<div dir="ltr">Dear all,
<div><br>
</div>
<div> I have done geometry optimization using cp2k, I started
by low spin configuration for Co(2+). According to below, my
DFT section includes:</div>
<div> </div>
<div> &DFT</div>
<div> LSD</div>
<div> MULTIPLICITY 2</div>
<div> RELAX_MULTIPLICITY 0.01</div>
<div> ....</div>
<div>and I have just defined BS section for Co atom as below:</div>
<div><br>
</div>
<div> &BS</div>
<div> &ALPHA</div>
<div> NEL +4 -2</div>
<div> L 2 0</div>
<div> N 3 4</div>
<div> &END ALPHA</div>
<div> &BETA </div>
<div> NEL +1 -2</div>
<div> L 2 0</div>
<div> N 3 4</div>
<div> &END BETA </div>
<div> &END BS</div>
<div><br>
</div>
<div> I noticed these values in the output:</div>
<div><br>
</div>
<div>
<div>Integrated absolute spin density :
2.7865063578</div>
<div>Ideal and single determinant S**2 :
0.750000 1.647620</div>
</div>
<div><br>
</div>
<div>Can I have some explanation regarding <span
style="background-color: rgb(255, 255, 255);"><b>"Ideal and
single determinant S**2" </b>values?</span></div>
<div><span style="background-color: rgb(255, 255, 255);"><br>
</span></div>
<div><span style="background-color: rgb(255, 255, 255);">Best
regards,</span></div>
<div><span style="background-color: rgb(255, 255, 255);">Elham</span></div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
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