All Electron Full Potential APW+${lo}$ calculation using Exciting-Plus and SIRIUS library

We report the interfacing of the Exciting-Plus (EP) FLAPW DFT code with the SIRIUS multi-functional DFT library. Use of the SIRIUS library enhances EP with additional task parallelism in ground state DFT calculations. Without significant change in the EP source code, the additional eigensystem solver method from the SIRIUS library can be exploited for performance gains in diagonalizing the Kohn-Sham Hamiltonian. We benchmark the interfaced code against the original EP using small bulk systems, and then demonstrate performance on much larger molecular magnet systems that are well beyond the capability of the original EP code.