Fig. 11. Comparison of different vdW-inclusive methods in terms of optimized unit cell volumes ΔV/V expt in%, and energy rankings ΔU in kJ mol–1. Note that PBE+MBD and PBE(0)+MBD in FHI-aims used the relaxed geometry with light basis set at the level of PBE+MBD. For clarity, only eight vdW-inclusive methods are included in this figure. The overall comparison is shown in Fig. S7 in ESI.† .
