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[lectures/latex.git]
/
posic
/
talks
/
upb-ua-xc.tex
diff --git
a/posic/talks/upb-ua-xc.tex
b/posic/talks/upb-ua-xc.tex
index
a3d1048
..
dc758d6
100644
(file)
--- 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}
\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\\
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}
$E_{\textrm{cut-off}}=300\, \textrm{eV}^{*}$: 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}
\end{slide}
@@
-206,22
+215,16
@@
POTIM = 0.1
Interstitial configurations
}
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}
<100> interstitial:
\begin{itemize}
- \item
Lattice constant:
- \item
Cohesive energy:
+ \item
+ \item
\end{itemize}
Hexagonal interstitial:
\begin{itemize}
\end{itemize}
Hexagonal interstitial:
\begin{itemize}
- \item
Lattice constant:
- \item
Cohesive energy:
+ \item
+ \item
\end{itemize}
\end{slide}
\end{itemize}
\end{slide}