[CP2K-user] [CP2K:20525] Discrepancy in Dipole Moment Calculation

[Hana Oliaei]

Hello CP2K Community,

I am performing DFT calculations for obtaining the total dipole moment of 
my non-periodic system. I want to compare the results of different 
approaches including Wannier Localization, Berry phase and Voronoi 
Integration. I find that the first two approaches give consistent moments 
which are different from the Voronoi moment. The results are as follows:

1) WC Localization: [-6.860, -4.215, -2.087], magnitude= 8.318
2) Berry phase: [-6.863, -4.206, -2.117], magnitude= 8.324
3) Voronoi integration: [-15.754, 35.152, -37.715], magnitude=53.910

My approach for the moment calculation is as follows. The Berry phase 
moment is directly accessible from CP2K log/output file. For the Wannier 
method, CP2K outputs the charge positions in a .xyz file which I use along 
with the corresponding charge values. Finally, in the output "*.voronoi" 
file, there are multiple columns three of which are "Dipole(x) Dipole(y) 
Dipole(z)". I perform a summation of these three columns/components over 
the different atoms (rows) to get the total dipole moment. Moreover, the 
related input section is given below:

&DFT
    &LOCALIZE #WC Localization
      &PRINT
        &WANNIER_CENTERS
           IONS+CENTERS .TRUE.
        &END
      &END
    &END
    &PRINT
      &MOMENTS # Berry phase
         PERIODIC F
      &END
      &VORONOI # Voronoi integration
         OUTPUT_TEXT T
         SANITY_CHECK T
         VERBOSE T
         VORONOI_RADII VDW
      &END
    &END
&END

I wonder how I can get a Voronoi Moment consistent with the other two 
approaches. I searched the CP2K forum but there was no mention of a similar 
experience. Thanks in advance for your help and comment!

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