- $2\times 2\times 2$ Type 2 supercell, Param 2, 3C-SiC\\[0.2cm]
- \includegraphics[width=5.5cm]{sic_32pc_gamma_cutoff.ps}
- \includegraphics[width=5.5cm]{sic_32pc_gamma_cutoff_lc.ps}\\
- $\Rightarrow$ Use 300 eV as energy cut-off?
+ \small
+
+ \begin{minipage}[t]{4.2cm}
+ \underline{Starting configuration}\\
+ \includegraphics[width=4cm]{c_100_mig/start.eps}
+ \end{minipage}
+ \begin{minipage}[t]{4.0cm}
+ \vspace*{0.8cm}
+ $\Delta x=\frac{1}{4}a_{\text{Si}}=1.357\text{ \AA}$\\
+ $\Delta y=\frac{1}{4}a_{\text{Si}}=1.357\text{ \AA}$\\
+ $\Delta z=0.325\text{ \AA}$\\
+ \end{minipage}
+ \begin{minipage}[t]{4.2cm}
+ \underline{{\bf Expected} final configuration}\\
+ \includegraphics[width=4cm]{c_100_mig/final.eps}\\
+ \end{minipage}
+ \begin{minipage}{6cm}
+ \begin{itemize}
+ \item Fix border atoms of the simulation cell
+ \item Constraints and displacement of the C atom:
+ \begin{itemize}
+ \item along {\color{green}110 direction}\\
+ displaced by {\color{green} $\frac{1}{10}(\Delta x,\Delta y)$}
+ \item C atom {\color{red}entirely fixed in position}\\
+ displaced by
+ {\color{red}$\frac{1}{10}(\Delta x,\Delta y,\Delta z)$}
+ \end{itemize}
+ \end{itemize}
+ {\bf\color{blue}Expected configuration not obtained!}
+ \end{minipage}
+ \begin{minipage}{0.5cm}
+ \hfill
+ \end{minipage}
+ \begin{minipage}{6cm}
+ \includegraphics[width=6.0cm]{c_100_110mig_01_albe.ps}
+ \end{minipage}
+