BROKEN SYMMETRY

[Rizwan Nabi]

Hi dear cp2k users

I have a little confusion about BS section of cp2k input.
I have a poly-metallic complex in which some of my Mn atoms are in +2 
Oxidation state and while some are in +3 Oxidation state i.e Mn(III) and 
Mn(II). Some of my metals ions need to be down-spin while others need to be 
up-spin.
I tried to keep some up-spin while others down-spin but I do not know 
whether the values I used are correct or not. Would anyone please help me 
set the correct values of KEYWORD NEL in BS.
Here I am showing my combination of NEL values.

*Here                    Mn1 = MnII SPIN-UP*
*                           Mn2 = MnIII SPIN-UP*
*                           Mn3 = MnIII SPIN-DOWN*
*                           Mn4 = MnII  SPIN-DOWN*
&KIND Mn1
      ELEMENT      Mn
      BASIS_SET    DZVP-MOLOPT-SR-GTH
      POTENTIAL    GTH-BLYP-q15
      &BS
        &ALPHA
          NEL        0       0
          L            0       2
          N           4       3
        &END
        &BETA
          NEL      -2       0
          L           0       2
          N          4       3
      &END
    &END
   &END
 &KIND Mn2
      ELEMENT      Mn
      BASIS_SET    DZVP-MOLOPT-SR-GTH
      POTENTIAL    GTH-BLYP-q15
      &BS
        &ALPHA
          NEL       0      0
          L           0      2
          N          4      3
        &END
        &BETA
          NEL      -2     -1
          L           0       2
          N          4       3
      &END
    &END
   &END
 &KIND Mn3
      ELEMENT      Mn
      BASIS_SET    DZVP-MOLOPT-SR-GTH
      POTENTIAL    GTH-BLYP-q15
      &BS
          &ALPHA
          NEL          -2     -1
          L               0      2
          N              4       3
        &END
        &BETA
          NEL           0       0
          L               0       2
          N              4       3
      &END
    &END
   &END
&KIND Mn4
      ELEMENT      Mn
      BASIS_SET    DZVP-MOLOPT-SR-GTH
      POTENTIAL    GTH-BLYP-q15
      &BS
        &ALPHA
          NEL       -2       0
          L            0       2
          N           4       3
        &END
        &BETA
          NEL        0        0
          L            0        2
          N           4        3
      &END 
    &END
   &END



Your help will be cordially appreciated 


Regards

Rizwan
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