[CP2K-user] [CP2K:12608] Ideal and single determinant S**2

[jiapeng Liu]

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.

On 6/12/2019 9:35 pm, Elham M.Goliaei wrote:
> 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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