[CP2K-user] [CP2K:12554] NEL values

[Elham M.Goliaei]

Thanks a lot.

On Wed, Nov 27, 2019 at 8:33 AM Krack Matthias (PSI) <matthi... at psi.ch>
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:* cp... at googlegroups.com <cp... at googlegroups.com> *On Behalf Of *Elham
> M.Goliaei
> *Sent:* Dienstag, 26. November 2019 11:46
> *To:* cp2k <cp... at googlegroups.com>
> *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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