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We examine the challenge of performing accurate electronic structurecalculations at high pressures by comparing the results of all-electron fullpotential linearized augmented-plane-wave calculations with those of theprojector augmented wave (PAW) method. In particular, we focus on developing anautomated and consistent way of generating transferable PAW data-sets that canclosely produce the all electron equation of state defined from zero toarbitrary high pressures. The technique we propose is an evolutionary searchprocedure that exploits the ATOMPAW code to generate atomic data-sets and theQuantum ESPRESSO software suite for total energy calculations. We demonstratedifferent aspects of its workability by optimizing PAW basis functions of someelements relatively abundant in planetary interiors. In addition, we introducea new measure of atomic data-set goodness by considering their performanceuniformity over an enlarged pressure range.

Evolutionary optimization of PAW data-sets for accurate high pressure simulations