[CP2K-user] A question about the occupation number for each Wannier function within the GAPW method

[fy...@gmail.com]

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
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