\chapter{Simulation parameters and test calculations}

\section{Classical potential MD}

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

\subsection{Temperature and volume control}

\section{DFT calculations / MD}

\subsection{Used types of super cells}

\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 ...


