[CP2K-user] [CP2K:18420] Inconsistent dipole moment from PRINT and total density cube file

[Jürg Hutter]

Hi
maybe you want to experiment with setting a reference point for the dipole calculation.
CP2K_INPUT / FORCE_EVAL / DFT / PRINT / MOMENTS / REFERENCE

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Chiahsin Chu <xmuchiahsin at gmail.com>
Sent: Tuesday, February 7, 2023 11:44 PM
To: cp2k
Subject: [CP2K:18419] Inconsistent dipole moment from PRINT and total density cube file

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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