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mailhexu / TB2J

a python package for computing magnetic interaction parameters
BSD 2-Clause "Simplified" License
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calculate interactions with scdm method #59

Closed Lijiuyin closed 3 weeks ago

Lijiuyin commented 1 month ago

Dear sir I am using VASP + Wannier90 + TB2J to calculate magnetic interactions, and I found that the WF centers obtained using the SCDM method are not ideal and not around the atoms. I would like to know if this is because the SCDM method cannot control the WF centers, or if there are other parameters that can control them?

Thank you very much for your attention and support.

Sincerely, JiuYin Li

mjv500 commented 1 month ago

We are working on this with another wannier tool, but it is not in production yet. Proper centering should indeed improve the applicability of the heisenberg effective Hamiltonian.

Best

MV

On Wed, Jul 10, 2024, 05:00 Lijiuyin @.***> wrote:

Dear sir I am using VASP + Wannier90 + TB2J to calculate magnetic interactions, and I found that the WF centers obtained using the SCDM method are not ideal and not around the atoms. I would like to know if this is because the SCDM method cannot control the WF centers, or if there are other parameters that can control them?

Thank you very much for your attention and support.

Sincerely, JiuYin Li

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