From 200984a06c22985aa9403bd9950934430d770906 Mon Sep 17 00:00:00 2001 From: hackbard Date: Fri, 26 Jun 2009 16:41:03 +0200 Subject: [PATCH] added upb - ua exchange file :) --- posic/talks/upb-ua-xc.tex | 230 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 230 insertions(+) create mode 100644 posic/talks/upb-ua-xc.tex diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex new file mode 100644 index 0000000..a3d1048 --- /dev/null +++ b/posic/talks/upb-ua-xc.tex @@ -0,0 +1,230 @@ +\pdfoutput=0 +\documentclass[landscape,semhelv]{seminar} + +\usepackage{verbatim} +\usepackage[greek,german]{babel} +\usepackage[latin1]{inputenc} +\usepackage[T1]{fontenc} +\usepackage{amsmath} +\usepackage{latexsym} +\usepackage{ae} + +\usepackage{calc} % Simple computations with LaTeX variables +\usepackage{caption} % Improved captions +\usepackage{fancybox} % To have several backgrounds + +\usepackage{fancyhdr} % Headers and footers definitions +\usepackage{fancyvrb} % Fancy verbatim environments +\usepackage{pstricks} % PSTricks with the standard color package + +\usepackage{pstricks} +\usepackage{pst-node} + +%\usepackage{epic} +%\usepackage{eepic} + +\usepackage{graphicx} +\graphicspath{{../img/}} + +\usepackage[setpagesize=false]{hyperref} + +\usepackage{semcolor} +\usepackage{semlayer} % Seminar overlays +\usepackage{slidesec} % Seminar sections and list of slides + +\input{seminar.bug} % Official bugs corrections +\input{seminar.bg2} % Unofficial bugs corrections + +\articlemag{1} + +\special{landscape} + +% font +%\usepackage{cmbright} +%\renewcommand{\familydefault}{\sfdefault} +%\usepackage{mathptmx} + +\usepackage{upgreek} + +\begin{document} + +\extraslideheight{10in} +\slideframe{none} + +\pagestyle{empty} + +% specify width and height +\slidewidth 27.7cm +\slideheight 19.1cm + +% shift it into visual area properly +\def\slideleftmargin{3.3cm} +\def\slidetopmargin{0.6cm} + +\newcommand{\ham}{\mathcal{H}} +\newcommand{\pot}{\mathcal{V}} +\newcommand{\foo}{\mathcal{U}} +\newcommand{\vir}{\mathcal{W}} + +% itemize level ii +\renewcommand\labelitemii{{\color{gray}$\bullet$}} + +% colors +\newrgbcolor{si-yellow}{.6 .6 0} +\newrgbcolor{hb}{0.75 0.77 0.89} +\newrgbcolor{lbb}{0.75 0.8 0.88} +\newrgbcolor{lachs}{1.0 .93 .81} + +% topic + +\begin{slide} +\begin{center} + + \vspace{16pt} + + {\LARGE\bf + Atomistic simulation study\\[0.2cm] + of the SiC precipitation in Si + } + + \vspace{48pt} + + \textsc{F. Zirkelbach} + + \vspace{48pt} + + For the exchange among Paderborn and Augsburg + + \vspace{08pt} + + June 2009 + +\end{center} +\end{slide} + +% start of contents + +\begin{slide} + + {\large\bf + VASP parameters + } + + \small + \begin{minipage}{6.5cm} + \begin{itemize} + \item Start from scratch + \item $V_{xc}$: US LDA (out of ./pot directory) + \item $k$-points: Monkhorst $4\times 4\times 4$ + \item Ionic relaxation + \begin{itemize} + \item Conjugate gradient method + \item Scaling constant of 0.1 for forces + \item Default break condition ($0.1 \cdot 10^{-2}$ eV) + \item Maximum of 100 steps + \end{itemize} + {\color{blue} NVT}: + \begin{itemize} + \item No change in volume + \end{itemize} + {\color{red} NPT}: + \begin{itemize} + \item Change of cell volume and shape\\ + allowed + \end{itemize} + \end{itemize} + \end{minipage} + \hspace*{0.5cm} + \begin{minipage}{6.0cm} +{\scriptsize\color{blue} + Example INCAR file (NVT): +} +\begin{verbatim} +System = C 100 interstitial in Si + +ISTART = 0 + +NSW = 100 +IBRION = 2 +ISIF = 2 +POTIM = 0.1 +\end{verbatim} +{\scriptsize\color{red} + Example INCAR file (NPT): +} +\begin{verbatim} +System = C hexagonal interstitial in Si + +ISTART = 0 + +NSW = 100 +IBRION = 2 +ISIF = 3 +POTIM = 0.1 +\end{verbatim} + \end{minipage} + +\end{slide} + +\begin{slide} + + {\large\bf + Silicon bulk properties + } + + \small + + Simulations (NPT, $\textrm{EDIFFG}=0.1\cdot 10^{-3}$ eV): + \begin{enumerate} + \item Supercell: $x_1=(0,0.5,0.5),\, x_2=(0.5,0,0.5),\, x_3=(0.5,0.5,0)$; + 2 atoms (1 {\bf p}rimitive {\bf c}ell) + \item Supercell: $x_1=(0.5,-0.5,0),\, x_2=(0.5,0.5,0),\, x_3=(0,0,1)$; + 4 atoms (2 pc) + \item Supercell: $x_1=(1,0,0),\, x_2=(0,1,0),\, x_3=(0,0,1)$; + 8 atoms (4 pc) + \item Supercell: $x_1=(2,0,0),\, x_2=(0,2,0),\, x_3=(0,0,2)$; + 64 atoms (32 pc) + \end{enumerate} + Cohesive energy / Lattice constant: + \begin{enumerate} + \item $E_{\textrm{cut-off}}=150\, \textrm{eV}$: 5.955 eV / 5.378 \AA\\ + $E_{\textrm{cut-off}}=300\, \textrm{eV}$: 5.975 eV / 5.387 \AA + \item $E_{\textrm{cut-off}}=150\, \textrm{eV}$: 5.989 eV / 5.356 \AA + \item $E_{\textrm{cut-off}}=150\, \textrm{eV}$: 5.955 eV / 5.380 \AA\\ + $E_{\textrm{cut-off}}=200\, \textrm{eV}$: 5.972 eV / 5.388 \AA\\ + $E_{\textrm{cut-off}}=250\, \textrm{eV}$: 5.975 eV / 5.389 \AA\\ + $E_{\textrm{cut-off}}=300\, \textrm{eV}$: 5.975 eV / 5.389 \AA\\ + $E_{\textrm{cut-off}}=300\, \textrm{eV}^{*}$: 5.975 eV / 5.390 \AA + \item $E_{\textrm{cut-off}}=300\, \textrm{eV}$: 5.977 eV / 5.389 \AA + \end{enumerate} + +\end{slide} + +\begin{slide} + + {\large\bf + 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: + \end{itemize} + + Hexagonal interstitial: + \begin{itemize} + \item Lattice constant: + \item Cohesive energy: + \end{itemize} + +\end{slide} + +\end{document} + -- 2.39.2