\chapter{Simulation parameters and test calculations}
\label{chapter:simulation}

\section{Classical potential MD}

fast method, amoun tof atoms ...

\subsection{Tersoff vs. Erhart-Albe SiC potential}

\subsection{Temperature and volume control}

\subsection{Test calculations}

Give cohesive energies of Si, C (Dia) and (3C-)SiC and the respective lattice parameters ...

\section{DFT calculations / MD}

\subsection{Supercell}

\subsection[$k$-point sampling]{\boldmath $k$-point sampling}

\subsection{Energy cutoff}

\subsection{Other parameters}

Symmetry, spin, smearing method, real space projection, choice of ensemble and convergence criteria for electronic and ionic relaxation ...

\subsection{Test calculations / convergence tests}

Lattice parameter and cohesive energies as in former section!
Also, test convergence here for supercell size for some defects

