Hi all,

I'm running DFT+U calculations on a NiO system, but I've encountered an issue with the magnetic moments of some Ni atoms. Most Ni atoms show reasonable magnetic moments, but some exhibit shallow values. Here are the results:

9 0.003 0.003 1.673 1.679

10 -0.003 -0.003 -1.673 -1.679

11 -0.007 -0.008 -0.025 -0.039

12 0.007 0.008 0.025 0.039

13 0.002 0.001 1.630 1.633

14 -0.002 -0.001 -1.630 -1.633

15 0.002 0.001 1.629 1.632

16 -0.002 -0.001 -1.629 -1.632

As you can see, Ni atoms 11 and 12 have very low magnetic moments compared to the others. Has anyone else experienced similar behavior? What could be causing this abnormality?

Thanks in advance!