about magmom

Yongle Zhong

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Apr 20, 2024, 11:37:37 PMApr 20

to TB2J

Dear He Xu:

I used VASP+wannier90+TB2J to calculate the exchange constants with two different way.

One is only keep direction of magmom and other is keep the direction and value together.

but they give completely different results. The exchange.out and magmom_band.pdf had been upload.

tb2j.zip

Xu He

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Apr 21, 2024, 1:55:03 AMApr 21

to Yongle Zhong, TB2J

Hi,

Sorry I don't get what the two different ways are. Can you elaborate? It would be better to send the related files as well.

Best regards,

HeXu

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matthieu verstraete

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Apr 21, 2024, 5:26:10 AMApr 21

to mail...@gmail.com, Yongle Zhong, TB2J

If I understand correctly you are fixing (during the DFT) the direction or both direction and norm of the magnetic moments. The latter is rarely a good idea, it constrains strongly the SCF solution you get, which will change the Wannier functions, and therefore the TB2J results. This is not surprising. Even if the moment norms are close to the "free" SCF result, the underlying orbitals may be different and the J as well.

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