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bader_rho file
Posted: Thu Aug 25, 2005 8:58 am
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
Posted: Fri Aug 26, 2005 7:47 am
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.