From a0ad462d8874ee78d823284d8175eb22c1f35d81 Mon Sep 17 00:00:00 2001 From: hackbard Date: Wed, 29 Jul 2009 18:49:26 +0200 Subject: [PATCH] some stuff on migration energies ... --- posic/talks/upb-ua-xc.tex | 23 +++++++++++++---------- 1 file changed, 13 insertions(+), 10 deletions(-) diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex index f652d80..524ec2b 100644 --- a/posic/talks/upb-ua-xc.tex +++ b/posic/talks/upb-ua-xc.tex @@ -797,25 +797,28 @@ POTIM = 0.1 $\Delta z=0.325\text{ \AA}$\\ \end{minipage} \begin{minipage}[t]{4.2cm} - \underline{Final configuration}\\ + \underline{{\bf Expected} final configuration}\\ \includegraphics[width=4cm]{c_100_mig/final.eps}\\ \end{minipage} - \begin{minipage}[t]{6cm} + \begin{minipage}{6cm} \begin{itemize} - \item Constraints applied: + \item Fix border atoms of the simulation cell + \item Constraints and displacement of the C atom: \begin{itemize} - \item along {\color{green}110 direction} - \item C atom {\color{red}entirely fixed in position} + \item along {\color{green}110 direction}\\ + displaced by {\color{green} $\frac{1}{10}(\Delta x,\Delta y)$} + \item C atom {\color{red}entirely fixed in position}\\ + displaced by + {\color{red}$\frac{1}{10}(\Delta x,\Delta y,\Delta z)$} \end{itemize} - \item C atom repeatedly displaced by\\ - $\frac{1}{10}(\Delta x,\Delta y,\Delta z)$ \end{itemize} + {\bf\color{blue}Expected configuration not obtained!} \end{minipage} - \begin{minipage}[t]{0.5cm} + \begin{minipage}{0.5cm} \hfill \end{minipage} - \begin{minipage}[t]{6cm} - hier kommt mig energie rein ... + \begin{minipage}{6cm} + \includegraphics[width=6.0cm]{c_100_110mig_01_albe.ps} \end{minipage} -- 2.39.2