[Wannier] overlap and KS Ham matrix in MLWF basis

[Li Wei]

Dear Everyone,

Recently we have looked into the overlap and KS Ham matrix in MLWF basis using Wannier90 interfaced with QE, and further project the two matrices onto atomic orbital basis. But still not successful.

It sounds the .mmn and .amn files, are overlap and projection matrix between bands, not sure if they are in AO basis. Also, _hr.dat file contains the Ham matrix in the WF basis(band), is there a way to project it onto AO basis?

Any idea to extract the needed data?

Thank you in advance.

Best,

Wei


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