[CP2K:6736] BROKEN SYMMETRY

S Ling lingsa... at gmail.com
Wed Jul 1 18:29:50 CEST 2015


Hi

The electronic configuration of V2+ is [Ar]3d34s0. Therefore, instead of +7
and -7, you should set NEL of the 3d orbital to +3 and -3 for ALPHA and
BETA spin channels, respectively. "+3" is performed on the electronic
configuration of atomic V which is [Ar]3d34s2, and you end up with
(3+3)/2=3 for the ALPHA spin channel. Similarly, for the BETA spin channel,
you have (3-3)/2=0.

SL

On 1 July 2015 at 17:03, Rizwan Nabi <rizwan... at gmail.com> wrote:

> Hi S Ling
>  Thank you for your response
>
> I think I have got an idea  now. Is it right to mention NEL values for
> V(II) like this then as per that post. Sorry  for asking same question over
> and again.
>
> V(II) i.e V in +2 oxidation state will have NEL values as. Correct me if
>  am wrong.
>
> V1 (SPIN UP) AND V2 (SPIN DOWN)
>
> &KIND V1
>       ELEMENT      V
>       BASIS_SET    DZVP-MOLOPT-SR-GTH
>       POTENTIAL    GTH-BLYP-q13
>  &BS
>         &ALPHA
>           NEL        -2      7
>           L             0       2
>           N            4       3
>         &END
>         &BETA
>           NEL       -2      -7
>           L            0       2
>           N           4       3
>       &END
>     &END
>    &END
>  &KIND V2
>       ELEMENT      V
>       BASIS_SET    DZVP-MOLOPT-SR-GTH
>       POTENTIAL    GTH-BLYP-q13
>       &BS
>         &ALPHA
>           NEL         -2      -7
>           L              0      2
>           N             4      3
>         &END
>         &BETA
>           NEL       -2       7
>           L            0       2
>           N           4       3
>       &END
>
>
>
>
> Regads
>
> Rizwan
>
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