[CP2K-user] [CP2K:18306] how to correct jumps in total dipole from Berry phase calculation

[Emma Rossi]

Dear all,
I ran an ab initio molecular dynamics simulation of a molecule in solution 
in a cubic box, having 15.86 angstrom long side. 

I computed the three components of the total dipole of the box (Mu_x, Mu_y, 
Mu_z) in periodic conditions, thus using the Berry Phase approach, as 
reported in the manual at 

CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / LOCALIZE 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE.html> / 
PRINT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT.html>
 / TOTAL_DIPOLE 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT/TOTAL_DIPOLE.html>
with PERIODIC TRUE

The plot of the Mu_x, Mu_y and Mu_z in Debye as a function of the time 
(please find the plots attached) show jumps, which depend on the PBC. 

I read in the literature that one should "remain on the same branch of the 
polarization lattice" ( *A Beginner’s Guide to the Modern Theory of 
Polarization,  Nicola A. Spaldin* , https://arxiv.org/pdf/1202.1831.pdf ) 
and I think I should multiply my values by a factor, which depends on the 
box side (15.86 angstrom). 
However, I cannot figure out what is this correction factor? How it depends 
on the box side?

I would be very grateful if any of you could explain how to proceed.
Thank you very much in advance for your availability and kind support.

Best regards,
Emma Rossi

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