[CP2K-user] [CP2K:18021] dipole moment of optimized water

[Jürg Hutter]

Hi

two possibilities:
1) if you are doing periodic calculations, you have dipole-dipole interactions that
    are cell dependent and lead to a very slow convergence of the local dipole.
2) If you check the cell dipole in the output file, you get polarization/cell volume.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Rajendra Maharjan <ryandramaharjan at gmail.com>
Sent: Monday, November 14, 2022 1:00 AM
To: cp2k
Subject: [CP2K:18018] dipole moment of optimized water

Greetings,
I did geometric optimization of water molecule to find out its dipole moment. However, on changing the cell size under 'ABC' and also the water configuration, I am constantly getting different dipole moment. Does the dipole moment of optimized water depend on cell size and water configuration? I think the dipole moment should be the same regardless of cell size and water configuration after geometry optimization.
Note: I used Barry phase formula for calculating dipole moment with 'PERIODIC=T'
Thank You



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