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diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index bc686f21d3899a62c4e391141f1f5910130a1af4..80895acab392e589e8d884428d77aa5d825b3c4b 100644 (file)
--- a/posic/talks/upb-ua-xc.tex
+++ b/posic/talks/upb-ua-xc.tex
@@ -1620,8 +1620,11 @@ Only works in direct mode!\\
 $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
  \end{minipage}
  \begin{minipage}{6.2cm}
- \includegraphics[width=6cm]{c_100_110sp-i_2333_vasp.ps}
- \includegraphics[width=6cm]{c_100_110sp-i_2333_rc_vasp.ps}
+ \includegraphics[width=5cm]{c_100_110sp-i_2333_vasp.ps}
+ \includegraphics[width=5cm]{c_100_110sp-i_2333_rc_vasp.ps}\\
+ {\color{red}One fixed Si atom not enough!}\\
+ Video: \href{../video/c_in_si_233_110mig_vasp.avi}{$\rhd_{\text{local}}$ } $|$
+ \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/c_in_si_233_110mig_vasp.avi}{$\rhd_{\text{remote url}}$}\\
  \end{minipage}
 
  {\color{blue}
@@ -1652,7 +1655,7 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
 \begin{slide}
 
  {\large\bf\boldmath
-  Defect configurations in $3\times 3\times 3$ Type 2 supercells revisited
+  Defect configurations in $3\times 3\times 3$ Type 2 supercells revisited\\
  }
 
  \footnotesize
@@ -1690,16 +1693,16 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
                434: 5.0113 - 1.00140\newline
                435: 5.0114 - 0.99860} \\
  \hline
- $+$ spin polarized & $E_{\text{f}}=??\text{ eV}$\newline
+ $+$ spin polarized & $E_{\text{f}}=3.16107\text{ eV}$\newline
                       {\tiny
                       {\color{blue}
-                      ??\newline
-                      ??\newline%
+                      434: 4.9033 - 1.00000\newline
+                      435: 5.2544 - 0.00000\newline%
                       }%
                       {\color{green}%
-                      ??\newline
-                      ??}}
-                    & $E_{\text{f}}={\color{red}??}\text{ eV}$\newline
+                      434: 4.9035 - 1.00000\newline
+                      435: 5.2550 - 0.00000}}
+                    & $E_{\text{f}}=??\text{ eV}$\newline
                       {\tiny
                       {\color{blue}
                       ??\newline
@@ -1720,6 +1723,14 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
  \hline
  \end{tabular}
 
+ \normalsize
+
+ \vspace*{0.3cm}
+
+ {\color{blue}Tracer:}\\
+ Whenever there is smearing of electrons over two or more energy levels\\
+ $\Rightarrow$ use spin polarized calculations!
+
 \end{slide}
 
 \begin{slide}
@@ -1728,9 +1739,179 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
   Bond centered configuration revisited ($3\times 3\times 3$ Type 2)
  }
 
- \begin{minipage}{6cm}
- Besetzungen hier rein ... Netto Spin 2 ...
+ Spin polarized calculations
+
+ {\small
+ \begin{minipage}[t]{5.8cm}
+ \underline{Kohn-Sham eigenvalues}\\
+  \begin{minipage}{2.8cm}
+  Spin up:\\
+  430: 4.2639 - 1\newline
+  431: 4.7332 - 1\newline
+  432: 4.7354 - 1\newline
+  433: 4.7700 - 1\newline
+  434: 4.8116 - 1\newline
+  435: 4.8118 - 1\newline
+  436: 5.5360 - 0\newline
+  437: 5.5623 - 0
+  \end{minipage}
+  \begin{minipage}{2.8cm}
+  Spin down:\\
+  430: 4.2682 - 1\newline
+  431: 4.7738 - 1\newline
+  432: 4.8150 - 1\newline
+  433: 4.8151 - 1\newline
+  434: 5.3475 - 0\newline
+  435: 5.3476 - 0\newline
+  436: 5.5455 - 0\newline
+  437: 5.5652 - 0
+  \end{minipage}
+ \end{minipage}
+ \begin{minipage}[t]{6.5cm}
+ \underline{MO diagram}\\
+  \begin{minipage}[t]{1.2cm}
+  {\color{red}Si}\\
+  {\tiny sp$^3$}\\[0.8cm]
+  \underline{${\color{red}\uparrow}$}
+  \underline{${\color{red}\uparrow}$}
+  \underline{${\color{red}\uparrow}$}
+  \underline{${\color{red}\uparrow}$}\\
+  sp$^3$
+  \end{minipage}
+  \begin{minipage}[t]{1.4cm}
+  \begin{center}
+  {\color{red}M}{\color{blue}O}\\[1.0cm]
+  \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\
+  $\sigma_{\text{ab}}$\\[0.5cm]
+  \underline{${\color{red}\uparrow}{\color{blue}\downarrow}$}\\
+  $\sigma_{\text{b}}$
+  \end{center}
+  \end{minipage}
+  \begin{minipage}[t]{1.0cm}
+  \begin{center}
+  {\color{blue}C}\\
+  {\tiny sp}\\[0.2cm]
+  \underline{${\color{white}\uparrow\uparrow}$}
+  \underline{${\color{white}\uparrow\uparrow}$}\\
+  2p\\[0.4cm]
+  \underline{${\color{blue}\uparrow}{\color{blue}\downarrow}$}
+  \underline{${\color{blue}\uparrow}{\color{blue}\downarrow}$}\\
+  sp
+  \end{center}
+  \end{minipage}
+  \begin{minipage}[t]{1.4cm}
+  \begin{center}
+  {\color{blue}M}{\color{green}O}\\[1.0cm]
+  \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\
+  $\sigma_{\text{ab}}$\\[0.5cm]
+  \underline{${\color{green}\uparrow}{\color{blue}\downarrow}$}\\
+  $\sigma_{\text{b}}$
+  \end{center}
+  \end{minipage}
+  \begin{minipage}[t]{1.2cm}
+  \begin{flushright}
+  {\color{green}Si}\\
+  {\tiny sp$^3$}\\[0.8cm]
+  \underline{${\color{green}\uparrow}$}
+  \underline{${\color{green}\uparrow}$}
+  \underline{${\color{green}\uparrow}$}
+  \underline{${\color{green}\uparrow}$}\\
+  sp$^3$
+  \end{flushright}
+  \end{minipage}
  \end{minipage}
+ }
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  \hkl<0 0 -1> configuration revisited ($3\times 3\times 3$ Type 2)
+ }
+
+ Spin polarized calculations
+
+ {\small
+ \begin{minipage}[t]{5.8cm}
+ \underline{Kohn-Sham eigenvalues}\\
+  \begin{minipage}{2.8cm}
+  Spin up:\\
+  430: 4.3317 - 1\newline
+  431: 4.7418 - 1\newline
+  432: 4.8014 - 1\newline
+  433: 4.8060 - 1\newline
+  434: 4.9033 - 1\newline
+  435: 5.2544 - 0\newline
+  436: 5.5723 - 0\newline
+  437: 5.5848 - 0
+  \end{minipage}
+  \begin{minipage}{2.8cm}
+  Spin down:\\
+  430: 4.3317 - 1\newline
+  431: 4.7420 - 1\newline
+  432: 4.8013 - 1\newline
+  433: 4.8059 - 1\newline
+  434: 4.9035 - 1\newline
+  435: 5.2550 - 0\newline
+  436: 5.5724 - 0\newline
+  437: 5.5846 - 0
+  \end{minipage}
+ \end{minipage}
+ \begin{minipage}[t]{6.5cm}
+ \underline{MO diagram}\\
+  \begin{minipage}[t]{1.2cm}
+  {\color{red}Si}\\
+  {\tiny sp$^3$}\\[0.8cm]
+  \underline{${\color{red}\uparrow}$}
+  \underline{${\color{red}\uparrow}$}
+  \underline{${\color{red}\uparrow}$}
+  \underline{${\color{red}\uparrow}$}\\
+  sp$^3$
+  \end{minipage}
+  \begin{minipage}[t]{1.4cm}
+  \begin{center}
+  {\color{red}M}{\color{blue}O}\\[1.0cm]
+  \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\
+  $\sigma_{\text{ab}}$\\[0.5cm]
+  \underline{${\color{red}\uparrow}{\color{blue}\downarrow}$}\\
+  $\sigma_{\text{b}}$
+  \end{center}
+  \end{minipage}
+  \begin{minipage}[t]{1.0cm}
+  \begin{center}
+  {\color{blue}C}\\
+  {\tiny sp}\\[0.2cm]
+  \underline{${\color{white}\uparrow\uparrow}$}
+  \underline{${\color{white}\uparrow\uparrow}$}\\
+  2p\\[0.4cm]
+  \underline{${\color{blue}\uparrow}{\color{blue}\downarrow}$}
+  \underline{${\color{blue}\uparrow}{\color{blue}\downarrow}$}\\
+  sp
+  \end{center}
+  \end{minipage}
+  \begin{minipage}[t]{1.4cm}
+  \begin{center}
+  {\color{blue}M}{\color{green}O}\\[1.0cm]
+  \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\
+  $\sigma_{\text{ab}}$\\[0.5cm]
+  \underline{${\color{green}\uparrow}{\color{blue}\downarrow}$}\\
+  $\sigma_{\text{b}}$
+  \end{center}
+  \end{minipage}
+  \begin{minipage}[t]{1.2cm}
+  \begin{flushright}
+  {\color{green}Si}\\
+  {\tiny sp$^3$}\\[0.8cm]
+  \underline{${\color{green}\uparrow}$}
+  \underline{${\color{green}\uparrow}$}
+  \underline{${\color{green}\uparrow}$}
+  \underline{${\color{green}\uparrow}$}\\
+  sp$^3$
+  \end{flushright}
+  \end{minipage}
+ \end{minipage}
+ }
 
 \end{slide}
 
@@ -1768,13 +1949,13 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
   }
   & \hkl<1 1 -1> & \hkl<2 2 0> & \hkl<3 3 -1> & \hkl<4 4 0>\\
  \hline
- \hkl<0 0 -1> & 6.23514 & 4.65014 & - & -\\
+ \hkl<0 0 -1> & 6.23514 & 4.65014 & 5.97314 & in progress\\
  \hline
- \hkl<0 0 1> & - & - & 6.53614 & - \\
+ \hkl<0 0 1> & TODO & TODO & 6.53614 & TODO \\
  \hline
- \hkl<1 0 0>, \hkl<0 1 0> & & & &\\
+ \hkl<1 0 0>, \hkl<0 1 0> & TODO & TODO & TODO & TODO\\
  \hline
- \hkl<-1 0 0>, \hkl<0 -1 0> & & & &\\
+ \hkl<-1 0 0>, \hkl<0 -1 0> & TODO & TODO & TODO & TODO\\
  \hline
  \end{tabular}