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

[Fangyong Yan]

I dont think cp2k uses the smoothed Gaussian function, which is used to
construct the smooth electron density, to construct the Wannier function,
because I doubt the smoothed Gaussian function is the correct wavefunction,
thus, it should not be used.

However, I still want to know whether the Wannier function is orbital
transformed from the correct delocalized Kohn-Sham molecular orbital.

Thanks!

Fangyong

On Tue, Mar 9, 2021 at 1:06 AM Fangyong Yan <fyya... at gmail.com> wrote:

> 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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