[CP2K:6724] BROKEN SYMMETRY
S Ling
lingsa... at gmail.com
Tue Jun 30 18:30:11 UTC 2015
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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