More importantly, the dispersion models yield qualitatively different shapes of the PES for shifts close to the global minimum structure AA'. Especially the PBE+D3 model predicts a pronounced second minimum for a shift of 3.6 Å. We found that the double-well-like PES predicted by the PBE+D3 model causes spurious effects in our AIMD simulations. A continuous translation shift was observed throughout the AIMD simulation, where the layers kept moving away from each other. While shear movement of the layers is expected, the stacking between two adjacent layers should be preserved or restored after a couple of picoseconds.