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

Marcella Iannuzzi marci... at gmail.com
Tue Mar 9 06:46:40 UTC 2021

Dear Fangyong

The correct unitary transformation of the wave functions is used and each 
orbital is occupied with two electrons.


On Tuesday, March 9, 2021 at 7:34:13 AM UTC+1 fy... at gmail.com wrote:

> 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 <fy... 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 <fy... 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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