1 \chapter{Simulation parameters and test calculations}
2 \label{chapter:simulation}
4 \section{Classical potential MD}
6 fast method, amoun tof atoms ...
8 \subsection{Tersoff vs. Erhart-Albe SiC potential}
10 \subsection{Temperature and volume control}
12 \subsection{Test calculations}
14 Give cohesive energies of Si, C (Dia) and (3C-)SiC and the respective lattice parameters ...
16 \section{DFT calculations / MD}
18 \subsection{Supercell}
20 \subsection[$k$-point sampling]{\boldmath $k$-point sampling}
22 \subsection{Energy cutoff}
24 \subsection{Other parameters}
26 Symmetry, spin, smearing method, real space projection, choice of ensemble and convergence criteria for electronic and ionic relaxation ...
28 \subsection{Test calculations / convergence tests}
30 Lattice parameter and cohesive energies as in former section!
31 Also, test convergence here for supercell size for some defects