[CP2K-user] [CP2K:12546] NEL values

[Jiapeng Liu]

Hi Matthias,

Thanks for your reply. I am wondering if there is a mistake. In both spin 
configurations, the NEL value of 4s orbital is -2 for both ALPHA and BETA. 
Is this correct as only 2 electrons are there in 4s orbital? Also, I am not 
very clear on how to configure the 3d orbital to satisfy the high-spin or 
low -spin state. Can you give me some explanation? Thanks very much.

Regards,
Jiapeng

On Thursday, November 28, 2019 at 12:33:36 AM UTC+8, Matthias Krack wrote:
>
> Hi Elham
>
>  
>
> You may try for the Co(2+) high-spin:
>
>  
>
> &BS
>
>  &ALPHA
>
>   N    4  3
>
>   L    0  2
>
>   NEL -2  3
>
>   &END ALPHA
>
>   &BETA
>
>    N    4  3
>
>    L    0  2
>
>    NEL -2 -3
>
>   &END BETA
>
> &END BS
>
>  
>
> and for the low-spin:
>
>  
>
> &BS
>
>  &ALPHA
>
>   N    4  3
>
>   L    0  2
>
>   NEL -2  1
>
>   &END ALPHA
>
>   &BETA
>
>    N    4  3
>
>    L    0  2
>
>    NEL -2 -1
>
>   &END BETA
>
> &END BS
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From:* c... at googlegroups.com <javascript:> <c... at googlegroups.com 
> <javascript:>> *On Behalf Of *Elham M.Goliaei
> *Sent:* Dienstag, 26. November 2019 11:46
> *To:* cp2k <c... at googlegroups.com <javascript:>>
> *Subject:* [CP2K:12546] NEL values
>
>  
>
>   Dear all, 
>
>    
>
>   I am trying to set up inputs for Co(2+) (4s0 3d7) system with two 
> different configurations of high spin (11, 11, 1, 1, 1) and low spin (11, 
> 11, 11, 1, 0). 
>
>  
>
> Can you guide me how to set NEL values in &ALPHA and &BETA subsections?  
>
>  
>
> Best Regards,
>
> Elham
>
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