[CP2K-user] [CP2K:20617] Calculation of dipole moment using voronoi integration

[Sagnik Mukhopadhyay]

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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