Projector Augmented Wave (PAW) Datasets for Multi-Mbar Simulations: An Evolutionary Algorithm Based Recipe

Abstract:

We attempt to achieve the accuracy of full-potential linearized augmented-plane-wave (FLAPW) method, as implemented in the WIEN2k code, at the favorable computational efficiency of the projector augmented wave (PAW) method for ab initio calculations of solids. For decades, PAW datasets have been generated by manually choosing its parameters and by visually inspecting its logarithmic derivatives, partial wave, and projector basis set. In addition to being tedious and error-prone, this procedure is inadequate because it is impractical to manually explore the full parameter space, as an infinite number of PAW parameter sets for a given augmentation radius can be generated maintaining all the constraints on logarithmic derivatives and basis sets. Performance verification of all plausible solutions against FLAPW is also impractical. Here we report the development of a hybrid algorithm to construct optimized PAW basis sets that can closely reproduce FLAPW results from zero to ultra-high pressures. The approach applies evolutionary computing (EC) to generate optimum PAW parameter sets using the ATOMPAW code. We have the Quantum ESPRESSO distribution to generate equation of state (EOS) to be compared with WIEN2k EOSs set as target. Softer PAW potentials reproducing yet more closely FLAPW EOSs can be found with this method. We demonstrate its working principles and workability by optimizing PAW basis functions for carbon, magnesium, aluminum, silicon, calcium, and iron atoms. The algorithm requires minimal user intervention in a sense that there is no requirement of visual inspection of logarithmic derivatives or of projector functions.