UT theoretical chemistry code forum

Dear administrators,

have nonorthogonal unit cells been implemented in the Bader code now? There was a post from several months back saying this was in the works, therefore I would like to ask about the status?

Thanks a lot, Berit

Non-orthogonal cells should be properly treated in the version of the code which is in cvs.

cvs -d :pserver:anonymous@theory.cm.utexas.edu:/Groups/cvs login
cvs checkout bader

use the password 'anonymous' when prompted. We're in the process of making significant changes to the code, but the original version of the algorithm (with proper treatment of non-orthogonal cells) can be run using the command:

bader -b ongrid CHGCAR

Recently, Ed Sanville, who is a postdoc with Roger Smith at Loughborough, pointed out a problem with our algorithm. The problem biases the bader surfaces to lie along grid directions, which can lead to (usually small) errors in the Bader charges. He has also proposed a solution, which we are putting into the code now. I'll post back as soon as we get the algorithm updated.