[CP2K-user] [CP2K:20617] Problem in dipole calculation using Voronoi integratiobn

[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 (separately) 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( (sumation 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 
obtaioned from Wannier localisation. 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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