Table 3 A brief summary of functionals used in optimizing crystal geometry in the JARVIS-DFT.

From: The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

Functionals

Numbers

vdW-DF-OptB88 (OPT)

38785

vdW-DF-OptB86b (MK)

109

vdW-DF-OptPBE (OR)

111

PBE

99

LDA

92