Using Wannier90 Hamiltonian for CF or LF

asked by Christoph Wolf (2019/12/07 07:53)

Dear all,

I was wondering if there is a way to read a wannier90 Hamiltonian (hr.dat) and use it for the definition of the CF (and possibly ligand field by including the hoppings) - for example a transition metal 3d shell and oxygens?

I don't see anything related to this in the documentation (yet)!

Best, Chris

Answers

, 2020/08/17 23:04

I would also like this capability if/when it is available. For just getting the crystal field splitting, I made a Jupyter notebook which reads the hr.dat file and diagonalizes it. If anyone figures out how to get the ligand parameters as well, then I'd appreciate if they share their code too. Cheers, Zack Code link: https://gist.github.com/ZGainsforth/6d4964c6ea5e5358af18006e02665582

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