Electron Density cube size and Bader charge analysis

[Hung Nguyen]

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

[Krack Matthias]

Hi Hung

 

For a Bader analysis, you have to use a high CUTOFF value (e.g. 1200 Ry) for the generation of the electron density cube file.

 

HTH

 

Matthias

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[Hung Nguyen]

Dear Dr. Krack,

Thank you very much for your support. It is very helpful!

Best,

Hung