Issues for antiferromagnetic coupling

[summitcheese]

Dear TB2J Team,

I hope this email finds you well.

I am using TB2J-0.9.0.1 to calculate the magnetic coupling constants for the G-type AFM state. The code finds magnetic moments well, which is consistent with DFT results. However, the exchange parameter for in-plane atom (Ni2 and Ni3) is positive (FM) rather than negative (AFM). Could you tell me how to fix it?

Thanks.

Best regards,

Yifeng Zhao

[Xu He]

Hello, 

From the magnetic moment there are different Ni ions. Is this physical or is it due to bad Wannierization? 

Could you check the Wannier centers (How far are they from the atom centers) and the Wannier spread (for Ni d orbitals they are often < 2 angstrom). 

Best regards, 

HeXu