[CP2K-user] Printing electrostatic potential on each atom

[Nicholas Winner]

I don't believe CP2K can do this natively. What I have done is (1) load the 
V_HARTREE cube file into memory, (2) to define an atomic site radius based 
on each species, (3) create a spherical mask around the atomic site based 
on those radii in the 3D matrix of the cube's data, (4) then you can either 
integrate to get the total potential around the site, or more commonly you 
can get the average of the electrostatic potential.

My development branch of pymatgen can do this, which I can share if you are 
can work with that. Alternatively, it should be in the main pymatgen branch 
in another week or two.

-Nick
On Tuesday, April 27, 2021 at 11:42:43 AM UTC-7 ban... at gmail.com wrote:

> Dear cp2k community, 
>
> I am performing some calculations analyzing adsorption on transition 
> metals, and I need to print the electrostatic potential on each atom in the 
> system. How can I do this?
>
> Yours faithfully,
>
> Lucas Bandeira
>
>
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