+ \footnotesize
+
+ \begin{tabular}{l|p{2.5cm}|p{2.5cm}|p{4cm}|}
+ & \hkl<0 0 -1> interstitial
+ & local minimum\newline
+ \hkl<1 1 0> C-Si split
+ & intermediate configuration\newline
+ (bond centered conf)\\
+ \hline
+ default & $E_{\text{f}}=3.15407\text{ eV}$\newline
+ {\tiny
+ 434: 4.9027 - 2.00000\newline
+ 435: 5.2543 - 0.00000}
+ & $E_{\text{f}}=??\text{ eV}$\newline
+ {\tiny
+ ??\newline
+ ??}
+ & $E_{\text{f}}=4.40907\text{ eV}$\newline
+ {\tiny
+ 434: 5.0109 - 1.00264\newline
+ 435: 5.0111 - 0.99736}\\
+ \hline
+ No symmetry & $E_{\text{f}}=3.16107\text{ eV}$\newline
+ {\tiny
+ 434: 4.9032 - 2.00000\newline
+ 435: 5.2547 - 0.00000}
+ & $E_{\text{f}}=??\text{ eV}$\newline
+ {\tiny
+ ??\newline
+ ??}
+ & $E_{\text{f}}=4.41507\text{ eV}$\newline
+ {\tiny
+ 434: 5.0113 - 1.00140\newline
+ 435: 5.0114 - 0.99860} \\
+ \hline
+ $+$ spin polarized & $E_{\text{f}}=3.16107\text{ eV}$\newline
+ {\tiny
+ {\color{blue}
+ 434: 4.9033 - 1.00000\newline
+ 435: 5.2544 - 0.00000\newline%
+ }%
+ {\color{green}%
+ 434: 4.9035 - 1.00000\newline
+ 435: 5.2550 - 0.00000}}
+ & $E_{\text{f}}=??\text{ eV}$\newline
+ {\tiny
+ {\color{blue}
+ ??\newline
+ ??\newline%
+ }%
+ {\color{green}%
+ ??\newline
+ ??}}
+ & $E_{\text{f}}=4.10307\text{ eV}$\newline
+ {\tiny
+ {\color{blue}
+ 435: 4.8118 - 1.00000\newline
+ 436: 5.5360 - 0.00000\newline%
+ }%
+ {\color{green}%
+ 433: 4.8151 - 1.00000\newline
+ 434: 5.3475 - 0.00000}} \\
+ \hline
+ \end{tabular}
+
+ \normalsize
+
+ \vspace*{0.3cm}
+
+ {\color{blue}Tracer:}\\
+ Smearing of electrons over two or more (degenerated) energy levels\\
+ $\Rightarrow$ use spin polarized calculations!
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ Bond centered configuration revisited ($3\times 3\times 3$ Type 2)
+ }
+
+ Spin polarized calculations
+
+ {\small
+ \begin{minipage}[t]{5.8cm}
+ \underline{Kohn-Sham eigenvalues}\\
+ \begin{minipage}{2.8cm}
+ Spin up:\\
+ 430: 4.2639 - 1\newline
+ 431: 4.7332 - 1\newline
+ 432: 4.7354 - 1\newline
+ 433: 4.7700 - 1\newline
+ 434: 4.8116 - 1\newline
+ 435: 4.8118 - 1\newline
+ 436: 5.5360 - 0\newline
+ 437: 5.5623 - 0
+ \end{minipage}
+ \begin{minipage}{2.8cm}
+ Spin down:\\
+ 430: 4.2682 - 1\newline
+ 431: 4.7738 - 1\newline
+ 432: 4.8150 - 1\newline
+ 433: 4.8151 - 1\newline
+ 434: 5.3475 - 0\newline
+ 435: 5.3476 - 0\newline
+ 436: 5.5455 - 0\newline
+ 437: 5.5652 - 0
+ \end{minipage}\\[0.3cm]
+ \begin{itemize}
+ \item linear Si-C-Si bond
+ \item Each Si has another 3 Si neighbours
+ \end{itemize}
+ \begin{center}
+ {\color{blue}Spin polarized calculations necessary!}\\[0.3cm]
+ \end{center}
+ {\scriptsize Charge density isosurface of
+ {\color{gray}spin up}, {\color{green}spin down} and
+ the {\color{blue}resulting spin up} electrons.\\
+ Two {\color{yellow} Si} atoms and one {\color{red}C}
+ atom are shown.
+ }
+ \end{minipage}
+ \begin{minipage}[t]{6.5cm}
+ \underline{MO diagram}\\
+ \begin{minipage}[t]{1.2cm}
+ {\color{red}Si}\\
+ {\tiny sp$^3$}\\[0.8cm]
+ \underline{${\color{red}\uparrow}$}
+ \underline{${\color{red}\uparrow}$}
+ \underline{${\color{red}\uparrow}$}
+ \underline{${\color{red}\uparrow}$}\\
+ sp$^3$
+ \end{minipage}
+ \begin{minipage}[t]{1.4cm}
+ \begin{center}
+ {\color{red}M}{\color{blue}O}\\[1.0cm]
+ \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\
+ $\sigma_{\text{ab}}$\\[0.5cm]
+ \underline{${\color{red}\uparrow}{\color{blue}\downarrow}$}\\
+ $\sigma_{\text{b}}$
+ \end{center}
+ \end{minipage}
+ \begin{minipage}[t]{1.0cm}
+ \begin{center}
+ {\color{blue}C}\\
+ {\tiny sp}\\[0.2cm]
+ \underline{${\color{white}\uparrow\uparrow}$}
+ \underline{${\color{white}\uparrow\uparrow}$}\\
+ 2p\\[0.4cm]
+ \underline{${\color{blue}\uparrow}{\color{blue}\downarrow}$}
+ \underline{${\color{blue}\uparrow}{\color{blue}\downarrow}$}\\
+ sp
+ \end{center}
+ \end{minipage}
+ \begin{minipage}[t]{1.4cm}
+ \begin{center}
+ {\color{blue}M}{\color{green}O}\\[1.0cm]
+ \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\
+ $\sigma_{\text{ab}}$\\[0.5cm]
+ \underline{${\color{green}\uparrow}{\color{blue}\downarrow}$}\\
+ $\sigma_{\text{b}}$
+ \end{center}
+ \end{minipage}
+ \begin{minipage}[t]{1.2cm}
+ \begin{flushright}
+ {\color{green}Si}\\
+ {\tiny sp$^3$}\\[0.8cm]
+ \underline{${\color{green}\uparrow}$}
+ \underline{${\color{green}\uparrow}$}
+ \underline{${\color{green}\uparrow}$}
+ \underline{${\color{green}\uparrow}$}\\
+ sp$^3$
+ \end{flushright}
+ \end{minipage}\\[0.4cm]
+ \begin{flushright}
+ \includegraphics[width=6cm]{c_100_mig_vasp/im_spin_diff.eps}
+ \end{flushright}
+ \end{minipage}
+ }
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ \hkl<0 0 -1> configuration revisited ($3\times 3\times 3$ Type 2)
+ }
+
+ Spin polarized calculations
+
+ {\small
+ \begin{minipage}[t]{5.8cm}
+ \underline{Kohn-Sham eigenvalues}\\
+ \begin{minipage}{2.8cm}
+ Spin up:\\
+ 430: 4.3317 - 1\newline
+ 431: 4.7418 - 1\newline
+ 432: 4.8014 - 1\newline
+ 433: 4.8060 - 1\newline
+ 434: 4.9033 - 1\newline
+ 435: 5.2544 - 0\newline
+ 436: 5.5723 - 0\newline
+ 437: 5.5848 - 0
+ \end{minipage}
+ \begin{minipage}{2.8cm}
+ Spin down:\\
+ 430: 4.3317 - 1\newline
+ 431: 4.7420 - 1\newline
+ 432: 4.8013 - 1\newline
+ 433: 4.8059 - 1\newline
+ 434: 4.9035 - 1\newline
+ 435: 5.2550 - 0\newline
+ 436: 5.5724 - 0\newline
+ 437: 5.5846 - 0
+ \end{minipage}
+ \end{minipage}
+ \begin{minipage}[t]{6.5cm}
+ \underline{MO diagram}\\
+ \begin{minipage}[t]{1.2cm}
+ {\color{red}Si}\\
+ {\tiny sp$^2$}\\[0.1cm]
+ \underline{${\color{white}\uparrow}$}\\
+ p\\[0.4cm]
+ \underline{${\color{red}\uparrow\downarrow}$}
+ \underline{${\color{red}\uparrow}{\color{white}\downarrow}$}
+ \underline{${\color{red}\uparrow}{\color{white}\downarrow}$}\\
+ sp$^2$
+ \end{minipage}
+ \begin{minipage}[t]{1.2cm}
+ \begin{flushright}
+ {\color{red}M}\\[1.0cm]
+ \underline{${\color{white}\uparrow}{\color{white}\downarrow}$}\\
+ $\sigma_{\text{ab}}$\\[0.5cm]
+ \underline{${\color{red}\uparrow}{\color{blue}\downarrow}$}\\
+ $\sigma_{\text{b}}$
+ \end{flushright}
+ \end{minipage}
+ \begin{minipage}[t]{1.2cm}
+ \begin{flushleft}
+ {\color{blue}O}\\[0.4cm]
+ \underline{${\color{white}\uparrow}{\color{white}\downarrow}$}\\
+ $\pi_{\text{ab}}$\\[0.5cm]
+ \underline{${\color{red}\uparrow}{\color{blue}\downarrow}$}\\
+ $\pi_{\text{b}}$
+ \end{flushleft}
+ \end{minipage}
+ \begin{minipage}[t]{2.0cm}
+ \begin{center}
+ {\color{blue}C}\\
+ {\tiny sp$^2$}\\[0.5cm]
+ \underline{${\color{white}\uparrow\uparrow}$}\\
+ p\\[0.4cm]
+ \underline{${\color{blue}\uparrow}{\color{blue}\downarrow}$}
+ \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}
+ \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\
+ sp$^2$
+ \end{center}
+ \end{minipage}
+ \end{minipage}
+ }
+
+ \vspace*{0.4cm}
+
+ \begin{itemize}
+ \item Si-C double bond
+ \item Si and C atom have another 2 Si neighbours
+ \end{itemize}
+
+ \begin{center}
+ {\color{blue}Spin polarized calculations {\color{red}not} necessary!}
+ \end{center}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ Kohn-Sham levels visualized
+ }