+ \begin{minipage}{6.2cm}
+ \includegraphics[width=5cm]{c_100_110sp-i_2333_vasp.ps}
+ \includegraphics[width=5cm]{c_100_110sp-i_2333_rc_vasp.ps}\\
+ {\color{red}One fixed Si atom not enough!}\\
+ Video: \href{../video/c_in_si_233_110mig_vasp.avi}{$\rhd_{\text{local}}$ } $|$
+ \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/c_in_si_233_110mig_vasp.avi}{$\rhd_{\text{remote url}}$}\\
+ \end{minipage}
+
+ {\color{blue}
+ Next: Migration calculation in 2333 using CRT
+ (\hkl<0 0 -1> $\rightarrow$ \hkl<0 0 1> and \hkl<0 -1 0>)
+ }
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ Defect configurations in $4\times 4\times 3$ Type 1 supercells revisited
+ }
+
+ \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 & $E_{\text{f}}=3.3254\text{ eV}$\newline
+ {\tiny
+ 386: 4.9458 - 2.00000\newline
+ 387: 5.3358 - 0.00000}
+ & $E_{\text{f}}=4.1314\text{ eV}$\newline
+ {\tiny
+ 386: 4.8797 - 1.99964\newline
+ 387: 5.1321 - 0.00036}
+ & $E_{\text{f}}=4.2434\text{ eV}$\newline
+ {\tiny
+ 386: 4.9879 - 1.92065\newline
+ 387: 5.1120 - 0.07935} \\
+ \hline
+ No symmetry & $E_{\text{f}}=3.3154\text{ eV}$\newline
+ {\tiny
+ 386: 4.9456 - 2.00000\newline
+ 387: 5.3366 - 0.00000}
+ & $E_{\text{f}}=4.1314\text{ eV}$\newline
+ {\tiny
+ 386: 4.8798 - 1.99961\newline
+ 387: 5.1307 - 0.00039}
+ & $E_{\text{f}}=4.2454\text{ eV}$\newline
+ {\tiny
+ 386: 4.9841 - 1.92147\newline
+ 387: 5.1085 - 0.07853} \\
+ \hline
+ $+$ spin polarized & $E_{\text{f}}=3.3154\text{ eV}$\newline
+ {\tiny
+ {\color{blue}
+ 386: 4.9449 - 1.00000\newline
+ 387: 5.3365 - 0.00000\newline%
+ }%
+ {\color{green}%
+ 386: 4.9449 - 1.00000\newline
+ 387: 5.3365 - 0.00000}}
+ & $E_{\text{f}}={\color{red}4.1314}\text{ eV}$\newline
+ {\tiny
+ {\color{blue}
+ 386: 4.8799 - 0.99980\newline
+ 387: 5.1307 - 0.00020\newline%
+ }%
+ {\color{green}%
+ 386: 4.8799 - 0.99980\newline
+ 387: 5.1306 - 0.00020}}
+ & $E_{\text{f}}=4.0254\text{ eV}$\newline
+ {\tiny
+ {\color{blue}
+ 387: 4.8581 - 1.00000\newline
+ 388: 5.4662 - 0.00000\newline%
+ }%
+ {\color{green}%
+ 385: 4.8620 - 1.00000\newline
+ 386: 5.2951 - 0.00000}} \\
+ \hline
+ $+$ spin difference 2 & $E_{\text{f}}=3.6394\text{ eV}$\newline
+ {\tiny
+ {\color{blue}
+ 387: 5.2704 - 0.99891\newline
+ 388: 5.4886 - 0.00095\newline
+ 389: 5.5094 - 0.00011\newline
+ 390: 5.5206 - 0.00003\newline%
+ }%
+ {\color{green}%
+ 385: 4.8565 - 0.98603\newline
+ 386: 5.0119 - 0.01397}}
+ & Relaxation into\newline
+ bond centered\newline
+ configuration\newline
+ $\rightarrow$
+ & $E_{\text{f}}=4.0254\text{ eV}$\newline
+ {\tiny
+ {\color{blue}
+ 387: 4.8578 - 1.00000\newline
+ 388: 5.4661 - 0.00000\newline%
+ }%
+ {\color{green}%
+ 385: 4.8618 - 1.00000\newline
+ 386: 5.2950 - 0.00000}} \\
+ \hline
+ \end{tabular}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+ Defect configurations in $3\times 3\times 3$ Type 2 supercells revisited\\
+ }
+
+ \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}