[Wannier] hidden actions taken by wannier90?

jon jun.physics at gmail.com
Thu May 7 18:13:02 CEST 2009


Dear Colleagues,

I am working on DMFT applied to iron pnictide and need to obtain the
impurity Green function, which is basically the bare Green function being
summed over all the momentum points in 1BZ. The tight-binding hoppings are
extracted from fitting to a band structure calculated through MLWS using
wannier90. These hoppings have cubic symmetry(on 2D plane though). The
impurity Green function turns out to be diagonal in the orbital indices.
This is not generally the case unless the wannier states have been taken
further actions to form cubic harmonics(I am not an LDA expert, thus please
correct me if I am wrong here) before output. However, the tutorial or
introduction does not explicitly mention this action and I am thus confused.

Thanks,

Sincerely,
Jon
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