X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=blobdiff_plain;f=posic%2Fthesis%2Fsimulation.tex;h=6f836fa35c1e7a7c0682dd6de532188e83e5e9a7;hp=c28b982358b092cff9f5ced95d9758568ca182b4;hb=91836b70fa4e7f4bc2834d0ef176c1e5b825759d;hpb=211290644b4302a3ebcedbdabc1684fa758d46be

diff --git a/posic/thesis/simulation.tex b/posic/thesis/simulation.tex
index c28b982..6f836fa 100644
--- a/posic/thesis/simulation.tex
+++ b/posic/thesis/simulation.tex
@@ -1,31 +1,21 @@
-\chapter{Simulation}
-
-\section{Cohesive energies}
-
-\begin{figure}[!h]
-  \begin{center}
-    \includegraphics[width=10cm]{min_si.eps}
-    \includegraphics[width=10cm]{min_c.eps}
-    \includegraphics[width=10cm]{min_sic.eps}
-    \caption{Cohesive energies for different lattice constants of $Si$, $C$ and cubic $SiC$.}
-    \label{img:ec_vs_lc}
-  \end{center}
-\end{figure}
-
-
-\section{Silicon self-interstitials}
-
-\begin{itemize}
-  \item Tetrahedral:
-        \begin{itemize}
-          \item Cohesive energy: $3.405 \, eV$
-	\end{itemize}
-  \item Hexagonal:
-        \begin{itemize}
-          \item Cohesive energy: $4.480 \, eV$
-	\end{itemize}
-  \item 110 dumbbell:
-        \begin{itemize}
-          \item Cohesive energy: $4.392 \, eV$
-	\end{itemize}
-\end{itemize}
+\chapter{Simulation parameters and test calculations}
+
+\section{Classical potential MD}
+
+\subsection{Tersoff vs. Erhart-Albe SiC potential}
+
+\subsection{Temperature and volume control}
+
+\section{DFT calculations / MD}
+
+\subsection{Used types of super cells}
+
+\subsection[$k$-point sampling]{\boldmath $k$-point sampling}
+
+\subsection{Energy cutoff}
+
+\subsection{Other parameters}
+
+Symmetry, spin, smearing method, real space projection, choice of ensemble and convergence criteria for electronic and ionic relaxation ...
+
+