[CP2K-user] [CP2K:18417] Electron Density cube size and Bader charge analysis

[Hung Nguyen]

Dear Dr. Krack,
Thank you very much for your support. It is very helpful!
Best,

Hung

On Tuesday, February 7, 2023 at 4:52:17 AM UTC-6 Matthias Krack wrote:

> Hi Hung
>
>  
>
> For a Bader analysis, you have to use a high CUTOFF 
> <https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/MGRID.html#CUTOFF> 
> value (e.g. 1200 Ry) for the generation of the electron density cube file.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Hung 
> Nguyen <hungngu... at gmail.com>
> *Date: *Monday, 6 February 2023 at 17:58
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:18414] Electron Density cube size and Bader charge 
> analysis
>
> Hello everyone,
>
> I am currently running CP2K in a box of molten salt and I need to print 
> out Electron Density to compute Bader charge analysis.
>
> I perform calculations in different types of molten salts, and I figured 
> out that grids in the cube files are different from grid size I used in the 
> inputs, sometimes smaller, sometimes larger. When I performed Bader charge 
> analysis using code of the Henkelman group, it looks like the cubes with 
> larger grids gave plausible results, but the cube with smaller grids always 
> has electron density concentrated right on grid. I tried all possible grid 
> method provided by Henkelman's code, but the issue has always occurred.
>
> I was wondering if anyone know why we have that issue and if there is any 
> possible way to resolve it?
>
> Best,
>
>  
>
> Hung
>
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