[CP2K-user] [CP2K:18419] Inconsistent dipole moment from PRINT and total density cube file

[Chiahsin Chu]

Hello, 

Question:

I tried to print the dipole moment of my system via the section 
CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MOMENTS 
(https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MOMENTS.html), 
and got the result in the standard output file. However, this value does 
not match the number I got from either 1) total charge density cube file 
(multiply the grid and the charge density and then do the summation) or 2) 
the jump in the Hartree potential profile (the jump here should be 
proportional to the cell polarisation). The values from 1) and 2) are 
identical, ignoring a small numerical error. I have made the unit 
consistent. The z-component of dipole moment in the output file is ~10e3 
Debye (i.e., ~10e2 eA), and the corresponding value from total charge 
density cube file is ~1 eA. 

My system:

There is a Pt slab covered by a thin water layer. Vacuum layers are added 
on both sides of the system. The surface is parallel to XY plane, and the 
dipole correction is added on the z direction.

My setup:

I turn the PERIODIC in the MOMENTS section off, since Berry phase moments 
for non uniform MOs' occupation numbers not implemented. 


The full input file, atomic coordinates and output file I used are 
attached, for the sake of completeness.

Thanks,

Jiaxin

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