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

[alejandro martinez]

hello Matthias
can you help me configure the Cu (2+) and Cu (3+)

El miércoles, 27 de noviembre de 2019, 11:33:36 (UTC-5), Matthias Krack 
escribió:
>
> 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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