[CP2K-user] [CP2K:14903] Re: A question about the occupation number for each Wannier function within the GAPW method

[Fangyong Yan]

Dear CP2K developers,

The partition of electron density into three parts in GAPW method, makes me
to ask this question, whether the Wannier function corresponds to the
correct molecular orbital, not the wavefunctions related to the planewave
part, soft part or hard part during the electron density partition. If the
Wannier function corresponds to the correct molecular orbital, then the
electron number is 2 for close-shell. (here I talk about insulators, so no
smearing is used here).

So Wannier function in GAPW has 2 electron each? Thanks!

Fangyong

On Mon, Mar 8, 2021 at 11:54 PM fy... at gmail.com <fyya... at gmail.com>
wrote:

> 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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