With this script, one can import the Bader volumes as fields in a Materials Studio document. Here are the steps involved:
- Generate the Bader volumes using the program available here http://theory.cm.utexas.edu/bader/
- Put them (the .cube files) in the same folder as the structure
- Set the name of the structure file and the isovalue and run the script
To do this with CASTEP one would generate the inputs like this:
- The CASTEP calculation
- Tick retain server files
- Add this line to the .param input file:
WRITE_FORMATTED_DENSITY : TRUE
- You may want to increase the FFT grid density (see Electronic | More | Basis)
- Run the job
- Download the .den_fmt file from the server
- Convert the .den_fmt file to a .cube file using den2cube program http://theory.cm.utexas.edu/bader/
In the attachment I have includes a sample set of files for gallium arsenic.
