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Ab-initio crystal structure prediction depends on accurate calculation of theenergies of competing structures. Many DFT codes are available that utilizedifferent approaches to solve the Kohn-Sham equation. We evaluate theconsistency of three software packages (WIEN2k, VASP and MuST) that utilizethree different methods (FL-APW, plane-wave pseudopotential and the KKR-Green'sFunction methods) by comparing the relative total energies obtained for a setof BCC and FCC binary metallic alloys. We focus on the impact of choices suchas muffin-tin $vs.$ full-potential, angular momentum cutoff and other importantKKR parameters. Different alloy systems prove more or less sensitive to thesechoices, and we explain the differences through study of the angular variationof their potentials. Our results can provide guidance in the application of KKRas a total energy method for structure prediction.

Analysis of ab-initio total energies obtained by different DFT implementations