DFT calculations were performed using the CP2K package . Core electrons were treated using Goedecker-Teter-Hutter (GTH) pseudopotentials and the Perdew Burke Ernzerhof generalized gradient approximation method . The Grimme DFT-D3 method was used to account for dispersion interactions. A double-zeta Gaussian basis set plus polarization (DZVP-MOLOPT) was considered. AIMD calculations were performed for an ICM-102 system of 160 atoms using the Quickstep module in CP2K. In both cases, simulations were carried out at constant volume and temperature conditions with periodic boundary conditions. An integration time step of 0.5 fs was used.