From cc0556c8e0be08fcb505425c53b7e722fcef8a8f Mon Sep 17 00:00:00 2001 From: hackbard Date: Sat, 21 May 2011 22:45:34 +0200 Subject: [PATCH 1/1] small changes --- posic/thesis/basics.tex | 9 +++------ 1 file changed, 3 insertions(+), 6 deletions(-) diff --git a/posic/thesis/basics.tex b/posic/thesis/basics.tex index cba8c56..bc16410 100644 --- 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} -\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} @@ -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. - 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 +% crt sketch needs increased text -- 2.20.1