From: hackbard Date: Mon, 29 Jun 2009 21:40:21 +0000 (+0200) Subject: sync X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=4dd3f01a0de3d42b0518d0f453902eb1681b2ab0;p=lectures%2Flatex.git sync --- diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex index a3d1048..dc758d6 100644 --- a/posic/talks/upb-ua-xc.tex +++ b/posic/talks/upb-ua-xc.tex @@ -185,6 +185,7 @@ POTIM = 0.1 \item Supercell: $x_1=(2,0,0),\, x_2=(0,2,0),\, x_3=(0,0,2)$; 64 atoms (32 pc) \end{enumerate} + \begin{minipage}{6cm} Cohesive energy / Lattice constant: \begin{enumerate} \item $E_{\textrm{cut-off}}=150\, \textrm{eV}$: 5.955 eV / 5.378 \AA\\ @@ -197,6 +198,14 @@ POTIM = 0.1 $E_{\textrm{cut-off}}=300\, \textrm{eV}^{*}$: 5.975 eV / 5.390 \AA \item $E_{\textrm{cut-off}}=300\, \textrm{eV}$: 5.977 eV / 5.389 \AA \end{enumerate} + \end{minipage} + \begin{minipage}{7cm} + \includegraphics[width=7cm]{si_lc_and_ce.ps} + \end{minipage}\\[0.3cm] + {\scriptsize + $^*$special settings (p. 138, VASP manual): + spin polarization, no symmetry, ... + } \end{slide} @@ -206,22 +215,16 @@ POTIM = 0.1 Interstitial configurations } - Silicon: - \begin{itemize} - \item Lattice constant: - \item Cohesive energy: 5.95 eV, 5.99 eV, 5.96 eV, 5.98 eV - \end{itemize} - <100> interstitial: \begin{itemize} - \item Lattice constant: - \item Cohesive energy: + \item + \item \end{itemize} Hexagonal interstitial: \begin{itemize} - \item Lattice constant: - \item Cohesive energy: + \item + \item \end{itemize} \end{slide}