Modeling complex magnetic systems

[aarondesk]

Hello,
 I am trying to run a metal oxide (Mn3O4) which has a complicated spin 
state. There are Mn atoms with 2+, 3+ (all spin alpha), and 3+ (all spin 
beta). I am trying to specify the spins using the keywords under KIND. Mn 
atom has 4s2 3d5 configuration, with d electrons all spin alpha (high 
spin). Mn2+ has 3d5 configuration, and Mn3+ has either 3d4 (all alpha) or 
3d4 (all beta). O becomes O2-, or 2s2 2p6. 

 I am trying to follow the example discussed here: 
https://groups.google.com/forum/#!topic/cp2k/8fTVlCEjSME/discussion 

 For Mn2+, I want to remove all beta electrons, remove 2 from alpha s 
states, and add 5 to alpha d states, which when divided by 2, should give 
3d5 for alpha electrons. Unfortunately CP2K always give NaN for the energy 
of the alpha wavefunction when trying to calculate the initial guess 
wavefunction, which makes the whole calculation fail.

 Can anyone give some suggestions? 
 
  Below is the input I have tried.

    &KIND Mn2
      ELEMENT Mn
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q15
      &BS
        &ALPHA
          NEL -2   5
          L    0   2
          N    4   3
        &END
        &BETA
          NEL -2  -5
          L    0   2
          N    4   3
        &END
      &END
    &END KIND
    &KIND Mn31
      ELEMENT Mn
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q15
      &BS
        &ALPHA
          NEL -2   3
          L    0   2
          N    4   3
        &END
        &BETA
          NEL -2  -5
          L    0   2
          N    4   3
        &END
      &END
    &END KIND
    &KIND Mn32
      ELEMENT Mn
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q15
      &BS
        &ALPHA
          NEL -2  -5
          L    0   2
          N    4   3
        &END
        &BETA
          NEL -2   3
          L    0   2
          N    4   3
        &END
      &END
    &END KIND
    &KIND O
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
      &BS
        &ALPHA
          NEL  2
          L    1
          N    2
        &END
        &BETA
          NEL  2
          L    1
          N    2
        &END
      &END
    &END KIND

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