NEL Value fixing
Matthias Krack
matthia... at psi.ch
Mon Jan 29 08:56:15 UTC 2018
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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