X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic%2Fthesis%2Fsimulation.tex;h=6f836fa35c1e7a7c0682dd6de532188e83e5e9a7;hb=91836b70fa4e7f4bc2834d0ef176c1e5b825759d;hp=2662a5493f1ce89260531c27fec831cb1f3c3325;hpb=46cd40c20a4c84aa14917582406527e968695e54;p=lectures%2Flatex.git

diff --git a/posic/thesis/simulation.tex b/posic/thesis/simulation.tex
index 2662a54..6f836fa 100644
--- a/posic/thesis/simulation.tex
+++ b/posic/thesis/simulation.tex
@@ -1,13 +1,21 @@
-\chapter{Simulation}
-
-\newpage
-
-\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}
+\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 ...
+
+