• License: GPL-3.0-or-later
• Home: http://theory.cm.utexas.edu/henkelman/code/bader/
• Development: http://theory.cm.utexas.edu/henkelman/code/bader/
• Documentation: http://theory.cm.utexas.edu/henkelman/code/bader/
• 3 total downloads
• Last upload: 2 hours and 15 minutes ago

Description

We have developed a fast algorithm for doing Bader's analysis on a charge density grid. The program (see below) can read in charge densities in the VASP CHGCAR format, or the Gaussian CUBE format. The program outputs the total charge associated with each atom, and the zero flux surfaces defining the Bader volumes.