[CP2K-user] [CP2K:20666] Re: Calculation of dipole moment using voronoi integration

[Nathalie Smith]

Hello Sagnik,

I am not an expert, but I might be able to help. It seems like you want to 
calculate the mean atomic dipole moment with your equation "magnitude of 
dipole moment=SQRT( (summation of x-component)^2 + (summation of 
y-component)^2 + (summation of z_component)^2)) / number of atoms", right? 
Did you also calculate the mean atomic dipole moment from Wannier 
localization in the same way? By how much do your results from Voronoi 
integration differ from the results from Wannier localization?

Best wishes, 
Nathalie Smith

Sagnik Mukhopadhyay schrieb am Montag, 26. August 2024 um 09:29:17 UTC+2:

> Hi CP2K community,
>
> I was running a simulation for a system with Au-H2O, where I was 
> calculating the dipole moment of the Au, H2O and overall system using 
> Voronoi integration. In the ".voronoi" file there is information about 
> charge, position, dipole moment vector, quadrupole moment tensor (component 
> wise) etc. To calculate the dipole moment I was using the formula: 
> magnitude of dipole moment=SQRT( (summation of x-component)^2 + (summation 
> of y-component)^2 + (summation of z_component)^2)) / number of atoms. After 
> using this formula the dipole I got is different from the one obtained from 
> Wannier localization. Can somebody confirm if this is the formula to 
> calculate the dipole moment using Voronoi integration?
> Thanks in advance.
>
> Regards
> Sagnik

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