Libxc dX40 testing using PW91

Here is comparison of potmix, hammix, and Libxc using PW91 functional and dX40 testing set. Potmix uses builtin PW91 and potential mixing. Hammix uses builtin PW91 and Hamiltonian mixing. Finally, Libxc uses Libxc PW91 and Hamiltonian mixing.

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.


Here is the energy from GAUSSIAN(g09) output using SOGGA11 functional for H to Sc for various basis sets.

Libxc Comparison

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.


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