January 2016

Libxc dX40 testing

Testing of Libxc and Hamiltonian mixing using the dX40 testing set. The largest difference between potential mixing vs. Hamiltonian mixing is 1x10^-6, and that for builtin PBE vs. Libxc (both using Hamiltonian mixing) is 3x10^-6.

Updated on 1/22/2016: filled out data for CLUSTERS 3494-3528 and 3779-4018 for Potmix.