[CP2K-user] [CP2K:17163] NEL value for Oxygen

GARIMA bangar263 at gmail.com
Tue Jun 14 12:45:36 UTC 2022

Dear cp2k users,

I am using Fe(III)-O2- based system for my calculations. I am facing 
problem in fixing the NEL value for O atom in that.
          NEL      -1   
          L         1   
          N         2   
        &END ALPHA
          NEL       0   
          L         1   
          N         2   

I am not able to get positive spin moment for distal oxygen. I tried 
different combinations of NEL but, every time proximal O spin moment is 
positive and distal O is getting negative value
Can anyone help me to fix the NEL value with which I can do broken symmetry 


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