[Wannier] Entangled bands in two energy windows for constructing wannier function

[黄志硕]

To whom it may concern,

Recently, I need to construct wannier orbitals in order to describe the transfer parameters. However, based on the fat band analysis, these orbitals are dz2 orbitals coming from two different types of atom. And in the band structure, some of these d2 orbitals occupy a higher energy window while the rest occupy a lower energy window. And the bands in both higher and lower energy windows entangle with the bands between the two energy windows. 

For each energy window, I could successfully obtain Wannier orbitals and parameters I want. However, I need the transfer parameters between the orbitals from the higher energy window and the lower energy window. I tried to use “exclude_band” tag to exclude the bands between the two energy windows, which turned out not to work. And I tried to vary the range of  inner frozen window(one key word in the input file for entangled problem), which did not help much. 

I wonder if it is possible to generate wannier orbitals in this case?

I used quantum-espresso with wannier90.

Any idea could be welcome.

Best regards
Zhishuo Huang

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