Electronic structure calculations were performed within the framework of density functional theory (DFT) using the Gaussian plane-wave method (GPW) as implemented in the CP2K simulation software. The plane-wave and Gaussian basis sets were truncated with 350 and 35 Ry energy cutoffs for the AIMD and CDFT-AIMD calculations, respectively. To present valence electrons, the optimized DZVP-MOLOPT-SR-GTH Gaussian basis sets were employed, whereas ionic cores were treated with norm-conserving GTH-PBE pseudopotentials. The calculations were carried out with the Perdew-Burke-Ernzerhof 42 (PBE) exchange-correlation functional. DFT-D3 43 van der Waals (vdW) corrections with Becke-Johnson damping has been used throughout. Note, spin polarization was also included in the calculations.