From 4911ccd3f13a9f26c350c7787c8897620ce231d4 Mon Sep 17 00:00:00 2001 From: hackbard Date: Fri, 24 Jul 2009 16:13:04 +0200 Subject: [PATCH] sec checkin --- posic/talks/upb-ua-xc.tex | 45 ++++++++++++++++++++++++++++++++------- 1 file changed, 37 insertions(+), 8 deletions(-) diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex index 0419252..affd26e 100644 --- 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} -- 2.39.2