Fst/lst keys in spin-polarized Wannier calculation

exciting
1

Hi everyone!
In defining a group of bands for a Wannier calculation, how the keys “fst” and “lst” should be specified for a spin-polarized system? I am dealing with a system with 76 doubly-occupied bands in the non-relativistic (no spin-polarized) case, which split into 152 singly-occupied bands in the fully relativistic, spin-polarized case. In this latter case, I get an error “Error (wannier_readinput): The highest band (lst = 77) is greater than total number of states (nstfv = 76) for group 1.” when setting lst > 76. The lst key should not be allowed to assume values up to 152 singly-occupied bands in the spin-polarized calculation? In other words, in a spin-polarized calculations, the fst and lst keys are referrying to doubly- (as in non-polarized calculations) or singly-occupied bands?

2

Hi Claudio,

I am sorry that the only answer I can give you is that at the moment spin polarized Wannier functions are not yet implemented in exciting. We are currently looking for a Master student doing the job.

3

Hi Sebastian,
Thank you for clarifying this issue!