[CP2K-user] [CP2K:19280] How to compute and output the dipole of the whole system during AIMD simulations?

liu dongfei liudf1620 at gmail.com
Wed Sep 27 13:29:41 UTC 2023

Recently, I have been trying to find commands in the reference manual and 
cp2k group for calculating dipole of the simulation system.
I find one previous related message posted two years ago.
In that post, Mr. Chen mentioned three commands for calculating dipole in 
cp2k reference manual. They are as follows:

   1. Total dipole: 
   2. Molecular dipole: 
   3. moments: 
Mr. Chen said there exist differences between the results of Total dipole 
and Molecular dipole. And the way of calculating Molecular dipole is also 

Mr. Chen's questions are also something that I want to know very much. 
Looking forward to any guidance and help! 


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