-\begin{slide}
-
- {\large\bf\boldmath
- C \hkl<1 0 0> interstitial migration (VASP)
- }
-
- \small
-
- \begin{minipage}{6.2cm}
- \begin{itemize}
- \item $3\times 3\times 3$ Type 2 supercell
- \item \hkl<1 1 0> constraints applied
- (\href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/sd_rot.patch}{Patch})
- \item Move from \hkl<1 0 0> towards\\
- bond centered configuration
- \end{itemize}
- \underline{Sd Rot usage (POSCAR):}
-\begin{verbatim}
-cubic diamond
-5.480
- 3.0 0.0 0.0
- 0.0 3.0 0.0
- 0.0 0.0 3.0
-216 1
-Transformed selective dynamics
-45.0 0.0
-Direct
- ...
-\end{verbatim}
-Only works in direct mode!\\
-$z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
- \end{minipage}
- \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
- \hkl<0 0 -1> to \hkl <0 0 1> migration
- in the $3\times 3\times 3$ Type 2 supercell
- }
-
-\end{slide}
-
-\begin{slide}
-
- {\large\bf\boldmath
- \hkl<0 0 -1> to \hkl <0 -1 0> migration
- in the $3\times 3\times 3$ Type 2 supercell
- }
-
-\end{slide}
-