[CP2K-user] Atom-Centered Electrostatic Potentials

[Nicholas Winner]

What do you mean by "centered" on the atoms? If you mean the electrostatic 
potential on a particular site, then you can use pymatgen's cube parser in 
the pymatgen.io.cube module. That will let you define a sphere around 
different atoms and get the total or average electrostatic potential in 
those sites. For something a little more robust, you can use the bader 
charge partitioning code developed by Henkelmann's group. With that you can 
get the bader volumes around each atom from the electron density file as 
the reference, and then apply it to the v_hartree file to get the the 
electrostatic potential in each bader volume.

On Thursday, June 17, 2021 at 8:39:28 AM UTC-7 mat... at gmail.com wrote:

> Unfortnunately, it is not available as an option at them moment. This has 
> come up a few times on the forums and there have been suggestions / links 
> to scripts that will interpolate on the cube files. Accuracy is not good 
> enough for all applications though.
>
> On Wednesday, 16 June 2021 at 14:08:39 UTC+1 Emily E wrote:
>
>> Dear All,
>>
>> The command V_HARTREE_CUBE 
>> <https://manual.cp2k.org/trunk/index.html#CP2K_INPUT/FORCE_EVAL/DFT/PRINT/V_HARTREE_CUBE.html> prints 
>> out a cube file with electrostatic potentials. I am interested in 
>> generating electrostatic potentials that are centered on the atoms in the 
>> system. Is there a particular command to do this? On a related note, how 
>> does the stride keyword work or can this be used to print atom-centered 
>> electrostatic potentials?
>>
>> Thanks!
>>
>
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