[CP2K-user] Ideal and single determinant S**2

[Elham M.Goliaei]

Dear all,

    I have done geometry optimization using cp2k, I started by low spin 
configuration for Co(2+). According to below, my DFT section includes:
 
    &DFT
    LSD
    MULTIPLICITY 2
    RELAX_MULTIPLICITY 0.01
    ....
and I have just defined BS section for Co atom as below:

     &BS
        &ALPHA
          NEL +4 -2
          L 2 0
          N 3 4
        &END ALPHA
        &BETA 
          NEL +1 -2
          L 2 0
          N 3 4
        &END BETA 
      &END BS

 I noticed these values in the output:

Integrated absolute spin density  :                              
 2.7865063578
Ideal and single determinant S**2 :                    0.750000      
 1.647620

Can I have some explanation regarding *"Ideal and single determinant S**2" *
values?

Best regards,
Elham



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