[CP2K-user] [CP2K:17849] Re: Generating Electrostatic Potential Maps

Woody Wilson saxophone.tenor.2016 at gmail.com
Wed Oct 12 15:31:53 UTC 2022

Hi Dr. Iannuzzi,

Thank you so much for the reply and for clearing up my confusion. That 
would be a very nice feature indeed I may work on that! Thanks again and 
have a great day!


On Wednesday, October 12, 2022 at 1:56:21 AM UTC-5 Marcella Iannuzzi wrote:

> 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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