Hammix

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.

Here is the comparison of built-in PBE functional, built-in PBE with Hamiltonian mixing , and Libxc PBE functional. In MESHDAT, ERRMAX=0.10000E-07 and INTERSTITIALS ERRORMAX=0.10000E-08 are used. SCF tolerance for these calculation is 1.0D-9.