[CP2K-user] Atom-Centered Electrostatic Potentials

Matt Watkins mattwa... at gmail.com
Thu Jun 17 15:39:28 UTC 2021

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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