[CP2K-user] [CP2K:18414] Electron Density cube size and Bader charge analysis
hungnguyen.iowa at gmail.com
Mon Feb 6 16:58:35 UTC 2023
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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