X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=blobdiff_plain;f=posic%2Fthesis%2Fsimulation.tex;h=2a9e057fe7075a06b5edc9efdc6306a635c0ab36;hp=6f836fa35c1e7a7c0682dd6de532188e83e5e9a7;hb=2c91598c223e213c62f9a4356f8db5ed460d8a40;hpb=d5b0e9ca41375ef9492fdb0c79d4b7d19fe818e3

diff --git a/posic/thesis/simulation.tex b/posic/thesis/simulation.tex
index 6f836fa..2a9e057 100644
--- a/posic/thesis/simulation.tex
+++ b/posic/thesis/simulation.tex
@@ -1,14 +1,21 @@
 \chapter{Simulation parameters and test calculations}
+\label{chapter:simulation}
 
 \section{Classical potential MD}
 
+fast method, amoun tof atoms ...
+
 \subsection{Tersoff vs. Erhart-Albe SiC potential}
 
 \subsection{Temperature and volume control}
 
+\subsection{Test calculations}
+
+Give cohesive energies of Si, C (Dia) and (3C-)SiC and the respective lattice parameters ...
+
 \section{DFT calculations / MD}
 
-\subsection{Used types of super cells}
+\subsection{Supercell}
 
 \subsection[$k$-point sampling]{\boldmath $k$-point sampling}
 
@@ -18,4 +25,8 @@
 
 Symmetry, spin, smearing method, real space projection, choice of ensemble and convergence criteria for electronic and ionic relaxation ...
 
+\subsection{Test calculations / convergence tests}
+
+Lattice parameter and cohesive energies as in former section!
+Also, test convergence here for supercell size for some defects