small changes

diff --git a/posic/thesis/basics.tex b/posic/thesis/basics.tex
index cba8c56..bc16410 100644 (file)
--- a/posic/thesis/basics.tex
+++ b/posic/thesis/basics.tex
@@ -631,10 +631,8 @@ The path exhibiting the minimal energy difference determines the diffusion path
 
 \begin{figure}[t]
 \begin{center}
 
 \begin{figure}[t]
 \begin{center}

-\subfigure[]{\label{fig:basics:crto}
-\includegraphics[width=0.5\textwidth]{crt_orig.eps}}
-\subfigure[]{\label{fig:basics:crtm}
-\includegraphics[width=0.5\textwidth]{crt_mod.eps}}
+\subfigure[]{\label{fig:basics:crto}\includegraphics[width=0.45\textwidth]{crt_orig.eps}}
+\subfigure[]{\label{fig:basics:crtm}\includegraphics[width=0.45\textwidth]{crt_mod.eps}}

 \end{center}
 \caption{Schematic of the constrained relaxation technique (a) and of a modified version (b) used to obtain migration pathways and corresponding configurational energies.}
 \label{fig:basics:crt}
 \end{center}
 \caption{Schematic of the constrained relaxation technique (a) and of a modified version (b) used to obtain migration pathways and corresponding configurational energies.}
 \label{fig:basics:crt}


@@ -655,10 +653,9 @@ In the modified version respective energies could be higher than the real ones d
 
 Structures of maximum configurational energy do not necessarily constitute saddle point configurations, i .e. the method does not guarantee to find the true minimum energy path.
 Whether a saddle point configuration and, thus, the minimum energy path is obtained by the CRT method, needs to be verified by caculating the respective vibrational modes.
 
 Structures of maximum configurational energy do not necessarily constitute saddle point configurations, i .e. the method does not guarantee to find the true minimum energy path.
 Whether a saddle point configuration and, thus, the minimum energy path is obtained by the CRT method, needs to be verified by caculating the respective vibrational modes.

-

 Modifications used to add the CRT feature to the VASP code and a short instruction on how to use it can be found in appendix \ref{app:patch_vasp}.
 Modifications used to add the CRT feature to the VASP code and a short instruction on how to use it can be found in appendix \ref{app:patch_vasp}.

-Due to these constraints obtained activation energies can effectively be higher.

 
 % todo
 % advantages of pw basis with respect to hellmann feynman forces / pulay forces
 
 % todo
 % advantages of pw basis with respect to hellmann feynman forces / pulay forces

+% crt sketch needs increased text