About the RuO2 and CoF2 exchange parameters calculated.

[顿奇达]

Hello, I am trying to calculate the conlinear exchange parameter of the RuO2 and CoF2  by VASP+Wannier90+TB2J , but there are are something wrong about the positive and negative parameter. Here I take the RuO2 as an example , the first neighbour atoms of Ru have a ferromagnetic exchange effect on each other, there should be a positive exchange parameters but the result is negative and the second neighbour atoms have a antiferromagnetic effect the calculated parameters which are negative, corrosponding to the theory. I wander if I did something wrong when calculated the parameters. So I wish I can get your help. Best wishes!

Here is my input and output files compressed in a zip folder. The figure is the magnetic  structure and exchange parameters of RuO2 which copied from  PHYSICAL REVIEW LETTERS 131, 256703 (2023).

[顿奇达]

[eline Line]

Does anyone have an answer, please? I’m having the same problem

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[Mitanshi Gupta 2410504]

I am also facing same problem, even though my spread is less. For a ferromagnetic system i am getting negative interaction energy. Please help.

[XXLEE]

I am calculating the Jij of NiF2, and I got similar results. The first neighbour of NiF2 is -0.8 from tb2j and 0.6 from 4-state mapping. I think the tb2j results can be accepted bacause pertubation method is not very accurate.