EPAW-1.0 code for evolutionary optimization of PAW datasets especially for high-pressure applications

Additional comments: EPAW-1.0 is an evolutionary procedure blended with external density functional theory (DFT) formalism (as implemented in ATOMPAW and Quantum Espresso, for example). The ATOMPAW code generates dataset by a self-consistent all-electron atomic structure calculation within the framework of DFT. The projector and basis functions are derived from the eigenstates of the all-electron atomic Hamiltonian. They are determined by iteratively solving radial differential equations. Equilibrium total energies at some equidistant volume points for a specific elemental crystal are evaluated using Quantum Espresso distribution [9]. The EPAW-1.0 program conserves different constraints [2] on logarithmic derivatives and basis sets to avoid numerical instability, ghost states, and to promote an excellent transferability. More details about the constraints can be found in the methodology part of reference 1. It also provides a goodness measure of the generated dataset concerning the targeted results.