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

2022/10/18 by Vishnu Raghuraman, Yang Wang, Raghuraman, Vishnu +3
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Materials Science (cond-mat.mtrl-sci) #Surface and Thin Film Phenomena

paper · pdf · doi:10.48550/arxiv.2210.10069

openalex publication_date 2022/10/18 · openalex created_date 2022/10/22 · openalex updated_date 2026/07/28

Abstract

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

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