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