How to specify the magnetic moment of each atom?

stclair leili... at
Thu Feb 26 06:23:00 UTC 2015

Dear CP2K user,

    I am working on CeO2 (111) surface with oxygen vacancy. Based on the 
previous studies, two extra electrons should locate on two next-nearest Ce 
atoms (as shown in the attached pictures). But my calculation converges to 
a different electronic configuration where the extra electrons locate on 
the Ce atoms closest to vacancy. Is there any keywords I can use to specify 
the magnetic moment for the atoms? Some keywords are similar to MAGMOM in 

   Thanks in advance.

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