[CP2K-user] [CP2K:18414] Electron Density cube size and Bader charge analysis

Hung Nguyen hungnguyen.iowa at gmail.com
Mon Feb 6 16:58:35 UTC 2023

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?


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