Table 1 B0 (GPa), ER (eV/atom), and V0 (Å3/atom) for bulk Li, Mg, and Be by KS-DFT and OF-DFT.
From: Nonlocal pseudopotential energy density functional for orbital-free density functional theory
Method | HCP | FCC | BCC | SC | ||
|---|---|---|---|---|---|---|
Li | B0 | KS-PAW | 13.9 | 13.6 | 13.9 | 12.1 |
WT-NLPPF | 13.5 | 13.5 | 13.7 | 11.0 | ||
V0 | KS-PAW | 20.280 | 20.372 | 20.396 | 20.580 | |
WT-NLPPF | 19.483 | 19.462 | 19.352 | 20.844 | ||
ER | KS-PAW | 0.000 | 0.000 | 0.001 | 0.120 | |
WT-NLPPF | 0.000 | 0.000 | 0.001 | 0.152 | ||
Mg | B0 | KS-PAW | 35.8 | 35.5 | 34.8 | 22.7 |
WT-NLPPF | 33.0 | 31.3 | 31.3 | 21.2 | ||
V0 | KS-PAW | 22.838 | 23.071 | 22.826 | 27.478 | |
WT-NLPPF | 23.194 | 23.924 | 23.730 | 28.274 | ||
ER | KS-PAW | 0.000 | 0.012 | 0.029 | 0.382 | |
WT-NLPPF | 0.000 | 0.011 | 0.031 | 0.372 | ||
Be | B0 | KS-PAW | 123.3 | 119.7 | 124.1 | 74.5 |
WT-NLPPF | 91.5 | 90.5 | 87.2 | 63.3 | ||
V0 | KS-PAW | 7.910 | 7.875 | 7.822 | 10.274 | |
WT-NLPPF | 7.690 | 7.942 | 7.798 | 10.160 | ||
ER | KS-PAW | 0.000 | 0.080 | 0.099 | 1.004 | |
WT-NLPPF | 0.000 | 0.058 | 0.082 | 0.561 |
