I have done ab-initio calculation using vasp and also have done wannier90 calculation and got the wannier90_hr.dat file which contains all the tight-binding hopping terms which are required to build the tight-binding dispersion relation. Can anyone tell me how to do this?
The so-called "hopping terms" in the wannier_hr.dat file are actually the matrix elements of the Hamiltonian in the Wannier function basis for various wannier orbitals. One has to identify the matrix elements corresponding to the on-site, nearest, next nearest neighbour atoms and so on...for the different orbitals.This can be used in constructing the tight binding Hamiltonian matrix as hopping term between various orbitals, then finding the eigenvalues of the TB matrix which are the dispersion relations, and finally plotting the dispersion relations, which should be a good fit of the original dft bands.This is what I have understood..
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