About the RuO2 and CoF2 exchange parameters calculated.

顿奇达

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Nov 30, 2025, 11:05:10 AMNov 30

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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

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Nov 30, 2025, 11:08:22 AMNov 30

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TB2J_CoF2_RuO2.zip

eline Line

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Dec 10, 2025, 12:14:50 PMDec 10

to 顿奇达, TB2J

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

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Mitanshi Gupta 2410504

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Dec 10, 2025, 11:10:05 PMDec 10

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

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