[CP2K:7414] Re: Initial guess of the density matrix

S Ling lingsa... at gmail.com
Wed Feb 10 11:53:24 CET 2016


You cannot have half an electron on a p orbital?

In your case of Cl1, you have one extra electron in the alpha spin channel,
and by doing that, you break the symmetry of alpha and beta spin channels,
i.e. you MAY end up with different occupations in the alpha and beta spin
channels after the calculation. Of course, this also depends on your
specific system, that a symmetry-broken solution is energetically more
stable.

SL


On 9 February 2016 at 07:49, tao liu <liut... at gmail.com> wrote:

> Dear All,
>
> I can understand the &BS setting for Cu1, but still confused on Cl and Cl1.
>
>     &KIND  Cl
>       BASIS_SET  DZVP-MOLOPT-GTH
>       POTENTIAL  GTH-BLYP-q7
>       &BS
>         &ALPHA
>           NEL 2
>           L   1
>           N   3
>         &END
>         &BETA
>           NEL 2
>           L   1
>           N   3
>         &END
>       &END
>     &END
>     &KIND  Cl1
>       ELEMENT Cl
>       BASIS_SET  DZVP-MOLOPT-GTH
>       POTENTIAL  GTH-BLYP-q7
>       &BS
>         &ALPHA
>           NEL 2
>           L   1
>           N   3
>         &END
>         &BETA
>           NEL 0
>           L   1
>           N   3
>         &END
>       &END
>     &END
>
> As suggested by Marcella,
> for 'Cl' in the input file, Alpha is (5+2)/2=3.5, and same for Beta, in
> the end 'Cl' should have 3s-2 3p-7
> for 'Cl1' in the input file, Alpha is (5+2)/2=3.5, and (5+0)/2 =2.5 for
> Beta, in the end 'Cl1' should have 3s-2 3p-6
>
> Could anyone tell me if I understand correctly or not ?
>
> Thanks,
> Tao
>
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