[CP2K:9930] Re: NEL Value fixing

[Reshma Jose]

Dear Sir,

I could get the correct spin density printed on the outfile, so I think I
can proceed with that. Thank u so much for replying me.

Sincerely,
Reshma

On Mon, Jan 29, 2018 at 9:20 PM, Krack Matthias (PSI) <matthia... at psi.ch
> wrote:

> Dear Reshma
>
>
>
> It is not fully clear to me what you want to achieve. You should provide
> an example (e.g. a simple test input) which shows your problem.
>
>
>
> Best regards
>
>
>
> Matthias
>
>
>
> *From:* cp... at googlegroups.com [mailto:cp... at googlegroups.com] *On Behalf
> Of *Reshma Jose
> *Sent:* 29 January 2018 16:06
> *To:* cp... at googlegroups.com
> *Subject:* Re: [CP2K:9928] Re: NEL Value fixing
>
>
>
> Dear Sir,
>
> Thank you for your kind reply.
>
> I am able to proceed four alpha and zero beta 3d electrons as an initial
> guess. But could not get 22 electron in case of broken symmetry approach ie
> mixed spin case.
>
> Thanks,
>
> Reshma
>
>
>
> On Mon, Jan 29, 2018 at 2:26 PM, Matthias Krack <matthia... at psi.ch>
> wrote:
>
> 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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