Figure 1.

Kinetic energy partitioning for the 64 N₂ molecules thermostated by Nosé–Hoover at 300 K with density convergence criteria of (a) 10^–4 e/v.e., (b) 10^–5 e/v.e., and (c) 10^–6 e/v.e. The DFT-MD trajectories were obtained using ASE/GPAW code. Moving averages of trailing 0.1 ps are plotted for C.M. translations, rotations, and vibrations.