[CP2K-user] [CP2K:18018] dipole moment of optimized water

Rajendra Maharjan ryandramaharjan at gmail.com
Mon Nov 14 00:00:29 UTC 2022

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 
Thank You

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