bader_rho file

Bader charge density analysis

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mcorralv

bader_rho file

Post by mcorralv »

Dear Developper team,

I don't understand the format of the bader_rho file. Please, could you tell me more about it? This file has not the format of a CHGCAR file and besides, it looks like a 5D grid.

Thank you
graeme
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Post by graeme »

The bader_rho file is intended as a raw output of the Bader analysis. In principle, further calculations could be done using this file in combination with the original charge density file.

Basically bader_rho is a CHGCAR like file -- a 3D grid, filling space, with one value at each grid point. The value is an integer, which represents a Bader volume number. All the grid points assigned to bader volume N will have the number N assigned. If you load this file into a viewer such as vaspview, and look at an isosurface with a value of 1.5, you will see an outline of the first bader volume. There is another viewer, called molmaster ( http://sourceforge.net/projects/molmaster ), which was designed to read this file and let you visualize all bader volumes. However, this has not been updated in a long time, and might not be working perfectly.

Unless you want to get into the development side of things, you can safely ignore this file.
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