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

[Marcella Iannuzzi]

Dear Elham

for a configuration Co(2+) low spin, it is enough to remove the 4s, Why are 
you adding the 3d?
Anyway, these settings are just to guide the initial distribution of the 
orbitals' occupation. 
The density matrix is always rescaled in order to ensure the correct 
(integer) number of electrons per each spin channel, before the actual 
electronic structure calculation is started. 
Best regards
Marcella


On Friday, December 13, 2019 at 4:27:03 PM UTC+1, jiapeng Liu wrote:
>
> 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
>
>
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to c... at googlegroups.com <javascript:>.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/509c2a92-4399-40f0-ba8d-d4e965bf7d90%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/509c2a92-4399-40f0-ba8d-d4e965bf7d90%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191216/8d91f757/attachment.htm>