calculate interactions with scdm method

[Lijiuyin]

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]

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

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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 — Reply to this email directly, view it on GitHub <#59>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ABWOT373BUSLJ4JYW43NFSTZLSPTPAVCNFSM6AAAAABKT7WN4OVHI2DSMVQWIX3LMV43ASLTON2WKOZSGM4TSNRUGIYTAMA> . You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>