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

[fy...@gmail.com]

My question is not about NMR, I just want to know whether each Wannier 
function in GAPW method has 2 electrons (for close-shell). 

Thanks!

Fangyong

On Monday, March 8, 2021 at 11:43:30 PM UTC-5 fy... at gmail.com wrote:

> 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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