DFT-based MD simulations were performed following the protocol established in earlier work, using the Quickstep module of the CP2K software (version 6.1). The exchangecorrelation energy was evaluated in the PBE approximation, and the dispersion interactions were treated at the DFT-D3 level. Valence electrons were described by double-ζ valence polarized basis sets and norm-conserving Goedecker-Teter-Hutter pseudopotentials. The simulations were performed in the constant-volume (N, V, T ) ensemble with a fixed size and shape of the unit cell. A time step of 0.5 fs was used in the MD runs; the temperature was controlled by velocity rescaling with a time constant of 1000 fs.