UT theoretical chemistry code forum

Hi

I have downloaded the binary of the Bader analysis program (linux ifort) from the following link like a week ago http://theory.cm.utexas.edu/henkelman/r ... /index.php

Does it handle non-orthagonal unit cells like graphite?

Thanks!

The binaries on the web page do not properly deal with non-orthogonal cells. The results could be reasonble, but it is not formally correct.

If you are willing to build from source, you can use the version in cvs.
Instructions: http://theory.cm.utexas.edu/henkelman/code/

We are close to releasing this as the official version.

To use the same algorithm as what is in the binary version (but with proper treatment of non-orthogonal cells) run: bader -b ongrid CHGCAR