[Wien] wien2wannier interfaced with wien2k 17.1

[Rubel, Oleg]

Hello Jianpeng,

> I don't understand why in GaAs including spin-orbit coupling would induce such big changes in the MLWFs. But anyway, it is probably what it is.

I fully share your discomfort. During the Workshop last week, symmetry-adapted WFs were mentioned, but I do not have experience with that. Maybe other members of the List can point to a solution?

> My purpose is to extract some Kondo coupling  parameters between the Ce 4f and 5d states. In my case, it may be important to generate atomic-orbital
> like WFs. I am not sure whether I should include 4f WFs or not. I am still playing with it.

I agree that atomic orbitals-like WFs would be an ideal tool for that. To decide on which states to include in construction of WFs, I would plot a fat band structure to get an idea of hybridization.


Thank you
Oleg