\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{Used types of super cells}
+\subsection{Supercell}
\subsection[$k$-point sampling]{\boldmath $k$-point sampling}
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