[Wien] wien2wannier interfaced with wien2k 17.1

[Rubel, Oleg]

Hello Jianpeng,

> As to difference between the Wannier centers with and without SOC: did you carry out maximal localization procedure in both cases (with and without SOC)?

Yes, I did optimization in both cases.

> What if you simply do a single-step projection, i.e., set num_iter=0 ?

I do not think you will get MLWF in this case since the purpose of iterations is to achieve a max localization.

> Then the projected localized functions will not hybridize with each other, and should have the symmetry of atomic orbitals (as long as these initial projections are well localized after some disentanglement procedure).

GaAs is easy since there is no need for disentanglement.

> As to the meaning of the tight-binding model: I think it is meaningful as long as the low-energy bandstructure is the same as the DFT bandstructure and  the Wannier functions are well localized. But I agree it may be more convenient in some cases  if the Wannier functions are atomic-orbital like.

If you only need to fit the band structure, the it is OK to have WF shifted. But usually the objective is beyond that.  What would you like to do with WF after wannierization?


Thank you
Oleg