NEL Value fixing

[Matthias Krack]

Hi Reshma

the &BS section is not quite intuitive. If you are looking for Cr(+2) with 
a 3d^4 configuration (i.e. with four alpha and zero beta 3d electrons as an 
initial guess), then you may try the following for the Cr kind:

  &BS
   &ALPHA
    N    4  3
    L    0  2
    NEL -2  3
   &END ALPHA
   &BETA
    N    4  3
    L    0  2
    NEL -2 -5
   &END BETA
  &END BS

Best regards

Matthias

On Monday, 29 January 2018 08:00:17 UTC+1, resh... at gmail.com wrote:
>
> Dear cp2k users,
>
> I am using Cr(II) based system for my calculations. I am facing problem in 
> fixing the NEL value for Cr(II).
>
>    &ALPHA
>           NEL      -2   -1
>           L         0   2
>           N         4   3
>         &END ALPHA
>         &BETA
>           NEL      -2   -1
>           L         0   2
>           N         4   3
>       &END BETA
>
> I am getting correct electron count of 22 electron for Cr(II) only when 
> above mentioned NEL combination (alpha -1 and beta -1) are used. 
> But with the same alpha beta values (-1,-1) I can not proceed for broken 
> symmetry approach.
> Can anyone help me to fix the NEL value with which I can do broken 
> symmetry calculations..
>
> Thanks,
> Reshma
>
>
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