sec checkin

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index 04192521224a543fbf628c5741fdbf4d2ac86d69..affd26ef040b235b3936936f4ff06653c2f025bb 100644 (file)
--- a/posic/talks/upb-ua-xc.tex
+++ b/posic/talks/upb-ua-xc.tex
@@ -686,31 +686,47 @@ POTIM = 0.1
  \vspace*{0.2cm}
  {\color{blue}
   In both parameter sets the ultra soft pseudo potential method
-  as well as the projector augmented wave method is used!
+  as well as the projector augmented wave method is used with both,
+  the LDA and GGA exchange correlation potential!
  }
 \end{slide}
 
 \begin{slide}
 
+ \footnotesize
+
  {\large\bf
   Properties of Si, C and SiC using the new parameters\\
  }
 
- $2\times 2\times 2$ Type 2 supercell, Param 1\\[0.2cm]
+ $2\times 2\times 2$ Type 2 supercell, Param 1, LDA, US PP\\[0.2cm]
  \begin{tabular}{|l|l|l|l|}
  \hline
   & c-Si & c-C (diamond) & 3C-SiC \\
  \hline
- Lattice constant [\AA] & 5.389 & 3.527 &  \\
- Expt. [\AA] & 5.429 & 3.567 & \\
- Error [\%] & {\color{green}0.7} & 1.1 & \\
+ Lattice constant [\AA] & 5.389 & 3.527 & 4.319 \\
+ Expt. [\AA] & 5.429 & 3.567 & 4.359 \\
+ Error [\%] & {\color{green}0.7} & {\color{green}1.1} & {\color{green}0.9} \\
  \hline
- Cohesive energy [eV] & -4.674 & -8.812 &  \\
- Expt. [eV] & -4.63 & -7.374 & \\
- Error [\%] & {\color{green}1.0} & {\color{red}19.5} &  \\
+ Cohesive energy [eV] & -5.277 & -8.812 & -7.318 \\
+ Expt. [eV] & -4.63 & -7.374 & -6.340 \\
+ Error [\%] & {\color{red}14.0} & {\color{red}19.5} & {\color{red}15.4} \\
  \hline
  \end{tabular}\\
 
+ $2\times 2\times 2$ Type 2 supercell, 3C-SiC, Param 1\\[0.2cm]
+ \begin{tabular}{|l|l|l|l|}
+ \hline
+  & {\color{magenta}US PP, GGA} & PAW, LDA & PAW, GGA \\
+ \hline
+ Lattice constant [\AA] & 4.370 & 4.330 & \\
+ Error [\%] & {\color{green}0.3} & {\color{green}0.7} & still \\
+ \hline
+ Cohesive energy [eV] & -6.426 & -7.371 & \\
+ Error [\%] & {\color{green}1.4} & {\color{red}16.3} & running \\
+ \hline
+ \end{tabular}
+
 \end{slide}
 
 \begin{slide}
@@ -721,6 +737,19 @@ POTIM = 0.1
 
  
 
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  Energy cut-off for $\Gamma$-point only caclulations\\
+ }
+
+ $2\times 2\times 2$ Type 2 supercell, Param 2, 3C-SiC\\[0.2cm]
+ \includegraphics[width=5.5cm]{sic_32pc_gamma_cutoff.ps}
+ \includegraphics[width=5.5cm]{sic_32pc_gamma_cutoff_lc.ps}\\
+ $\Rightarrow$ Use 300 eV as energy cut-off?
+
 \end{slide}
 
 \end{document}