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. 2020 Oct 21;7:362. doi: 10.1038/s41597-020-00707-8

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© This is a U.S. government work and not under copyright protection in the U.S.; foreign copyright protection may apply 2020

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Fig. 1 — This plot illustrates the sensitivity of the V_zz in the situation when the nearest neighbor environment in nearly cubic, and V_zz is nonzero but numerically small for Scandium case (JVASP-996). The leftmost dotted vertical line corresponds to the JARVIS-DFT-OptB88vdW calculated c/a and the rightmost vertical line corresponds to the experimentally determined c/a. It also illustrates the effect of choosing different energy functionals and band structure methods. PBE is the standard gradient-corrected density functional (GGA), OptB88vdW denote the calculations performed as describe in the paper for the entire database (in the rest of the paper, no attempt was made to correct the c/a ratio), SCAN is a recently proposed meta-GGA functional, which improves the results for strongly correlated systems (which Sc is not), HSE06 is a hybrid nonlocal functional (see VASP manual for details) and WIEN2k is an all-electron LAPW code, also utilizing PBE. Gaussian integration was used throughout the paper, except this figure, where we used tetrahedrons to reduce noise and elucidate a clean linear dependence.