[CP2K:9926] Re: NEL Value fixing

[Reshma Jose]

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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