Dear CP2K developers,
I have a question regarding the Wannier function within the GAPW method:
when you perform a unitary transformation of the ground state orbitals to obtain their maximally localized Wannier functions (MLWFs), which is required for all-electron NMR calculation (page 18 of your paper, CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations, Thomas D. Kühne, et al.).
The occupation number for each Wannier function within the GAPW method is 2 (for close-shell), and the same for the original delocalized Kohn-Sham orbitals.
Am I correct?
Thank you!
Fangyong