AIMD simulations were carried out using the CPMD code 175 with PBE Trouiller-Martins norm-conserving pseudopotentials . The wavefunction cutoff energy was set to 80 Ry for all systems. We used a finer integration mesh with a density cutoff energy set to 640 Ry (dual of 8) to ensure proper convergence of the Minnesota functionals with planes waves , therefore affecting the usual computational cost by a factor of 2. The convergence threshold for the DIIS 177 wavefunction optimization was set to 10 -6 a.u. on the residual gradient on occupied orbitals, except for the M06 functional that is harder to converge to such a low criterion and for which 5 • 10 -6 a.u. was used instead.