- \item Integrator: Velocity Verlet, timestep: $1\, fs$
- \item Ensemble: NVT, Berendsen thermostat, $\tau=100.0$
- \item Potential: Tersoff-like bond order potential\\
+ \item Integrator: Velocity Verlet, timestep: $1\text{ fs}$
+ \item Ensemble: isothermal-isobaric NPT [4]
+ \begin{itemize}
+ \item Berendsen thermostat:
+ $\tau_{\text{T}}=100\text{ fs}$
+ \item Brendsen barostat:\\
+ $\tau_{\text{P}}=100\text{ fs}$,
+ $\beta^{-1}=100\text{ GPa}$
+ \end{itemize}
+ \item Potential: Tersoff-like bond order potential [5]