[CP2K-user] [CP2K:17548] How to use CP2K to calculate the magnitude of the electric field at the water-air interface

[Jia Cao]

Dear brothers and sisters, please tell me  the answer to a question.
My research is about molecular dynamics simulation at the water-air 
interface, and it took me two months to figure out the equilibrium 
configuration of an NVT with a water layer built with 256 water molecules 
using CP2K.
like the one shown in this paper~
Then I want to calculate the magnitude of the electric field generated by 
these water molecules at the interface.
[image: QQ图片20220825224224.png]
[image: QQ图片20220825224458.png]
At the end of the article I referenced, there is a reference to this 
paragraph:"*The electric field at the air–water interface E(z) has been 
obtained fully ab initio from the optimized electronic wave function and 
the positions of the nuclei, at a given time along the trajectory, using 
the standard routine implemented in the CP2K (47, 48) package. E(z) has 
been calculated each 100 fs and then averaged over these sampled points.*"

But it doesn't say specifically how this E(z) is obtained ~ it seems to be 
something easy to obtain? So I would like to ask you all, can you teach me 
how this electric field is calculated! Thank you all very much!

Here is the full text of the article I referenced ~

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