1 \chapter{Simulation parameters and test calculations}
3 \section{Classical potential MD}
5 \subsection{Tersoff vs. Erhart-Albe SiC potential}
7 \subsection{Temperature and volume control}
9 \section{DFT calculations / MD}
11 \subsection{Used types of super cells}
13 \subsection[$k$-point sampling]{\boldmath $k$-point sampling}
15 \subsection{Energy cutoff}
17 \subsection{Other parameters}
19 Symmetry, spin, smearing method, real space projection, choice of ensemble and convergence criteria for electronic and ionic relaxation ...