[CP2K:6720] BROKEN SYMMETRY

[Rizwan Nabi]

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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