Table 3 A brief summary of functionals used in optimizing crystal geometry in the JARVIS-DFT.
Functionals | Numbers |
|---|---|
vdW-DF-OptB88 (OPT) | 38785 |
vdW-DF-OptB86b (MK) | 109 |
vdW-DF-OptPBE (OR) | 111 |
PBE | 99 |
LDA | 92 |
Functionals | Numbers |
|---|---|
vdW-DF-OptB88 (OPT) | 38785 |
vdW-DF-OptB86b (MK) | 109 |
vdW-DF-OptPBE (OR) | 111 |
PBE | 99 |
LDA | 92 |