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

[liu dongfei]

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.
https://groups.google.com/g/cp2k/c/KPmGDOqhwMM/m/QdTYMNZhAgAJ
In that post, Mr. Chen mentioned three commands for calculating dipole in 
cp2k reference manual. They are as follows:

   1. Total dipole: 
   https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT/TOTAL_DIPOLE.html
   2. Molecular dipole: 
   https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT/MOLECULAR_DIPOLES.html
   3. moments: 
   https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MOMENTS.html
   
Mr. Chen said there exist differences between the results of Total dipole 
and Molecular dipole. And the way of calculating Molecular dipole is also 
unknown. 

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

Regards,
Dongfei

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