[CP2K-user] [CP2K:17844] Re: Generating Electrostatic Potential Maps

[Marcella Iannuzzi]

Hallo Woody

The argument -espot of cubecruncher is something very specialised for 
getting an electrostatic potential map on top of a STM 2D topography.
It is not generalised for a 3D map. If you want to generalise to 3D you 
should introduce a new feature in cubecruncher.

Kind regards
Marcella



On Tuesday, October 11, 2022 at 11:29:16 PM UTC+2 saxophone.... at gmail.com 
wrote:

> Hello everyone,
>
> I am trying to make an electrostatic potential map of a molecule. After 
> obtaining the electrostatic potential and electron density CUBE files from 
> CP2K, and after processing the cube files with 
> " $ cubecruncher.x -i cp2k-ELECTRON_DENSITY-2.cube -espot_cube 
> cp2k-v_hartree-2.cube -espot -o edensity_pot.cube ", the resulting cube 
> file is not the electrostatic potential map that I was expecting. I've 
> attached the CP2K input file I was using as well as a screenshot of me 
> trying to visualize the cube file generated by cubecruncher in VESTA. Is 
> there something I am doing wrong or do I need additional information? Any 
> help would be much appreciated. Thanks!
>
> Sincerely,
> Woody
>

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