I am trying to calculate the band structure of a fully relativistic (spin-polarized) system using the hybrid functional HSE06. According to the tutorials, that should be done after the calculation of the Wannier functions but, as answered in this topic:
Fst/lst keys in spin-polarized Wannier calculation,
at the moment, spin polarized Wannier functions are not yet implemented in exciting.
How else can I calculate the band structure for a FR system then? Can I just skip the Wannier functions calculation and go straight for the band structure? Computational cost is not a problem.
Hi jflach,
This really needs Cecilia or Sebastian as the responder, but neither is around atm.
I think you should be able to do Fourier interpolation of the bands, but having never used this function I can’t give specifics. Indeed, you’ll need denser grids and it will cost more computationally.
Cheers,
Alex