NEL Value fixing

reshma... at reshma... at
Mon Jan 29 07:00:16 UTC 2018

Dear cp2k users,

I am using Cr(II) based system for my calculations. I am facing problem in 
fixing the NEL value for Cr(II).

          NEL      -2   -1
          L         0   2
          N         4   3
        &END ALPHA
          NEL      -2   -1
          L         0   2
          N         4   3
      &END BETA

I am getting correct electron count of 22 electron for Cr(II) only when 
above mentioned NEL combination (alpha -1 and beta -1) are used. 
But with the same alpha beta values (-1,-1) I can not proceed for broken 
symmetry approach.
Can anyone help me to fix the NEL value with which I can do broken symmetry 


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