[CP2K:6724] BROKEN SYMMETRY

[S Ling]

Hi

Please have a look at the link which I mentioned earlier. The total number
of electrons in each spin channel will be rescaled by a factor of 2.

SL
On 30 Jun 2015 18:22, "Rizwan Nabi" <rizwan... at gmail.com> wrote:

> Hi S Ling
>
> Thank you for your response
> I tried the combination you gave me but I think it gives me contradictory
> results.
> Here I am mentioning required portion of my output
> where
>                            Mn1 = MnII SPIN-UP
>                            Mn2 = MnIII SPIN-UP
>                            Mn3 = MnIII SPIN-DOWN
> SPIN 1
>
>  Guess for atomic kind: Mn1
>
>  Electronic structure
>     Total number of core electrons
> 10.00
>     Total number of valence electrons
>  18.00
>     Total number of electrons
>  28.00
>     Multiplicity                                                   not
> specified
>     S   [  2.00  2.00] 2.00
>     P   [  6.00] 6.00
>     D     10.00
> SPIN 2
>
>  Guess for atomic kind: Mn1
>
>  Electronic structure
>     Total number of core electrons
> 10.00
>     Total number of valence electrons
>   8.00
>     Total number of electrons
>  18.00
>     Multiplicity                                                   not
> specified
>     S   [  2.00  2.00] 2.00
>     P   [  6.00] 6.00
>
>
> SPIN 1
>
> Guess for atomic kind: Mn2
>
>  Electronic structure
>     Total number of core electrons
> 10.00
>     Total number of valence electrons
>  16.00
>     Total number of electrons
>  26.00
>     Multiplicity                                                   not
> specified
>     S   [  2.00  2.00] 2.00
>     P   [  6.00] 6.00
>     D      8.00
>
> SPIN 2
>
> Guess for atomic kind: Mn2
>
>  Electronic structure
>     Total number of core electrons
> 10.00
>     Total number of valence electrons
>   8.00
>     Total number of electrons
>  18.00
>     Multiplicity                                                   not
> specified
>     S   [  2.00  2.00] 2.00
>     P   [  6.00] 6.00
>
>
> SPIN 1
>
>  Guess for atomic kind: Mn3
>
>  Electronic structure
>     Total number of core electrons
> 10.00
>     Total number of valence electrons
>   8.00
>     Total number of electrons
>  18.00
>     Multiplicity                                                   not
> specified
>     S   [  2.00  2.00] 2.00
>     P   [  6.00] 6.00
>
>
> SPIN 2
>
> Guess for atomic kind: Mn3
>
>  Electronic structure
>     Total number of core electrons
> 10.00
>     Total number of valence electrons
>  16.00
>     Total number of electrons
>  26.00
>     Multiplicity                                                   not
> specified
>     S   [  2.00  2.00] 2.00
>     P   [  6.00] 6.00
>     D      8.00
>
>
>
> So would you please explain me whether the given configurations are right
> or wrong.
>
>
> Regards
>
> Rizwan
>
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