[CP2K-user] [CP2K:21607] Re: How to compute and output the dipole of the whole system during AIMD simulations?

[Guozhen Zhang]

Hi Dongfei,

     Glad to see your posted question just spoke out what I am wondering. I 
would like to collect dipole moments of a periodic system consisting of 
molecular packing along the AIMD trajectory to compute the dielectric 
constant using the formula suggested in this 
webpage. https://docs.mdanalysis.org/2.8.0/documentation_pages/analysis/dielectric.html

      Have you figured out the way of obtaining the dipole moment 
eventually?

      Looking forward to any advice and help! 

      Thanks.

       Best
       GZ

On Wednesday, September 27, 2023 at 9:29:41 PM UTC+8 liu dongfei wrote:

> 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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