[CP2K-user] [CP2K:15252] Re: Printing electrostatic potential on each atom

[Lucas Bandeira]

Thank you, Nicholas. I am so sorry, but I have never used pymatgen. I would
love it if you could share your pymatgen extension with me and give me some
guidance/explanation for using it.

Yours sincerely,

Lucas Bandeira

On Tue, Apr 27, 2021 at 3:50 PM Nicholas Winner <nwi... at berkeley.edu>
wrote:

> 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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