error in magnetic moment

[lyonworton]

I encountered a strange situation is that my system with DFT + U calculation of the atomic magnetic moment is 3.7uB, but with the TB2J calculation of the magnetic moment of the results of the file is only 3.5uB what is the situation, increase the number of TB2J iterative steps does not seem to solve the problem, what to do?

[mailhexu]

Hi,
Could you share the related files?
This might be still correct as in TB2J the magnetic moments are projected on the Wannier functions, but in DFT+U this depends on the way your DFT code does the projection, which can be e.g. within PAW spheres. Thus the numbers can be different, although the difference should not be huge.
Best regards,
HeXu