rearranged + maybe some new stuff :)

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index 80895acab392e589e8d884428d77aa5d825b3c4b..9b02f8648b618bb5380dd093f4d91b2d5f39dcb4 100644 (file)
--- a/posic/talks/upb-ua-xc.tex
+++ b/posic/talks/upb-ua-xc.tex
@@ -1489,6 +1489,53 @@ POTIM = 0.1
 
 \end{slide}
 
+\begin{slide}
+
+ {\large\bf\boldmath
+  C \hkl<1 0 0> interstitial migration (VASP)
+ }
+
+ \small
+
+ \begin{minipage}{6.2cm}
+ \begin{itemize}
+  \item $3\times 3\times 3$ Type 2 supercell
+  \item \hkl<1 1 0> constraints applied
+        (\href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/sd_rot.patch}{Patch})
+  \item Move from \hkl<1 0 0> towards\\
+        bond centered configuration
+ \end{itemize}
+ \underline{Sd Rot usage (POSCAR):}
+\begin{verbatim}
+cubic diamond                           
+5.480
+ 3.0 0.0 0.0
+ 0.0 3.0 0.0
+ 0.0 0.0 3.0
+216 1
+Transformed selective dynamics
+45.0 0.0
+Direct
+ ...
+\end{verbatim}
+Only works in direct mode!\\
+$z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
+ \end{minipage}
+ \begin{minipage}{6.2cm}
+ \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}
+  Next: Migration calculation in 2333 using CRT
+  (\hkl<0 0 -1> $\rightarrow$ \hkl<0 0 1> and \hkl<0 -1 0>)
+ }
+
+\end{slide}
+
 \begin{slide}
 
  {\large\bf\boldmath
@@ -1587,71 +1634,6 @@ POTIM = 0.1
 
 \end{slide}
 
-\begin{slide}
-
- {\large\bf\boldmath
-  C \hkl<1 0 0> interstitial migration (VASP)
- }
-
- \small
-
- \begin{minipage}{6.2cm}
- \begin{itemize}
-  \item $3\times 3\times 3$ Type 2 supercell
-  \item \hkl<1 1 0> constraints applied
-        (\href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/sd_rot.patch}{Patch})
-  \item Move from \hkl<1 0 0> towards\\
-        bond centered configuration
- \end{itemize}
- \underline{Sd Rot usage (POSCAR):}
-\begin{verbatim}
-cubic diamond                           
-5.480
- 3.0 0.0 0.0
- 0.0 3.0 0.0
- 0.0 0.0 3.0
-216 1
-Transformed selective dynamics
-45.0 0.0
-Direct
- ...
-\end{verbatim}
-Only works in direct mode!\\
-$z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
- \end{minipage}
- \begin{minipage}{6.2cm}
- \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}
-  Next: Migration calculation in 2333 using CRT
-  (\hkl<0 0 -1> $\rightarrow$ \hkl<0 0 1> and \hkl<0 -1 0>)
- }
-
-\end{slide}
-
-\begin{slide}
-
- {\large\bf\boldmath
-  \hkl<0 0 -1> to \hkl <0 0 1> migration
-   in the $3\times 3\times 3$ Type 2 supercell
- }
-
-\end{slide}
-
-\begin{slide}
-
- {\large\bf\boldmath
-  \hkl<0 0 -1> to \hkl <0 -1 0> migration
-  in the $3\times 3\times 3$ Type 2 supercell
- }
-
-\end{slide}
-
 \begin{slide}
 
  {\large\bf\boldmath
@@ -1728,7 +1710,7 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
  \vspace*{0.3cm}
 
  {\color{blue}Tracer:}\\
- Whenever there is smearing of electrons over two or more energy levels\\
+ Smearing of electrons over two or more (degenerated) energy levels\\
  $\Rightarrow$ use spin polarized calculations!
 
 \end{slide}
@@ -1822,6 +1804,17 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
  \end{minipage}
  }
 
+ \vspace*{0.4cm}
+
+ \begin{itemize}
+  \item linear Si-C-Si bond
+  \item Each Si has another 3 Si neighbours
+ \end{itemize}
+ 
+ \begin{center}
+ {\color{blue}Spin polarized calculations necessary!}
+ \end{center}
+
 \end{slide}
 
 \begin{slide}
@@ -1862,57 +1855,93 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
  \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$^3$
+  {\tiny sp$^2$}\\[0.1cm]
+  \underline{${\color{white}\uparrow}$}\\
+  p\\[0.4cm]
+  \underline{${\color{red}\uparrow\downarrow}$}
+  \underline{${\color{red}\uparrow}{\color{white}\downarrow}$}
+  \underline{${\color{red}\uparrow}{\color{white}\downarrow}$}\\
+  sp$^2$
   \end{minipage}
-  \begin{minipage}[t]{1.4cm}
-  \begin{center}
-  {\color{red}M}{\color{blue}O}\\[1.0cm]
-  \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\
+  \begin{minipage}[t]{1.2cm}
+  \begin{flushright}
+  {\color{red}M}\\[1.0cm]
+  \underline{${\color{white}\uparrow}{\color{white}\downarrow}$}\\
   $\sigma_{\text{ab}}$\\[0.5cm]
   \underline{${\color{red}\uparrow}{\color{blue}\downarrow}$}\\
   $\sigma_{\text{b}}$
-  \end{center}
+  \end{flushright}
   \end{minipage}
-  \begin{minipage}[t]{1.0cm}
+  \begin{minipage}[t]{1.2cm}
+  \begin{flushleft}
+  {\color{blue}O}\\[0.4cm]
+  \underline{${\color{white}\uparrow}{\color{white}\downarrow}$}\\
+  $\pi_{\text{ab}}$\\[0.5cm]
+  \underline{${\color{red}\uparrow}{\color{blue}\downarrow}$}\\
+  $\pi_{\text{b}}$
+  \end{flushleft}
+  \end{minipage}
+  \begin{minipage}[t]{2.0cm}
   \begin{center}
   {\color{blue}C}\\
-  {\tiny sp}\\[0.2cm]
-  \underline{${\color{white}\uparrow\uparrow}$}
+  {\tiny sp$^2$}\\[0.5cm]
   \underline{${\color{white}\uparrow\uparrow}$}\\
-  2p\\[0.4cm]
+  p\\[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{${\color{blue}\uparrow}{\color{white}\downarrow}$}
   \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\
-  $\sigma_{\text{ab}}$\\[0.5cm]
-  \underline{${\color{green}\uparrow}{\color{blue}\downarrow}$}\\
-  $\sigma_{\text{b}}$
+  sp$^2$
   \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}
  }
 
+ \vspace*{0.4cm}
+
+ \begin{itemize}
+  \item Si-C double bond
+  \item Si and C atom have another 2 Si neighbours
+ \end{itemize}
+ 
+ \begin{center}
+ {\color{blue}Spin polarized calculations {\color{red}not} necessary!}
+ \end{center}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  New default parameter set\\[1cm]
+ }
+
+ Since some defect configurations need spin polarized calculations ...\\[1cm]
+
+ from now on the default parameter set\\
+ {\bf\color{blue}
+ $+$ no symmetry\\
+ $+$ spin polarized\\
+ }
+ \ldots is used!\\[1cm]
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  \hkl<0 0 -1> to \hkl<0 0 1> migration
+   in the $3\times 3\times 3$ Type 2 supercell
+ }
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  \hkl<0 0 -1> to \hkl<0 -1 0> migration
+  in the $3\times 3\times 3$ Type 2 supercell
+ }
+
 \end{slide}
 
 \begin{slide}
@@ -1942,22 +1971,27 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
 
  \underline{Along \hkl<1 1 0>:}
 
- \begin{tabular}{|l|l|l|l|l|}
+ \begin{tabular}{|l|p{1.8cm}|p{1.8cm}|p{1.8cm}|p{1.8cm}|}
  \hline
   {\scriptsize
   \backslashbox{2nd interstitial}{Distance $[\frac{a}{4}]$}
   }
   & \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 & 5.97314 & in progress\\
+ \hkl<0 0 -1> & in progress\newline {\color{blue}6.23514} 
+              & in progress\newline {\color{blue}4.65014} 
+              & {\color{blue}5.97314} & {\color{blue}6.45714} \\
  \hline
- \hkl<0 0 1> & TODO & TODO & 6.53614 & TODO \\
+ \hkl<0 0 1> & in progress & in progress 
+             & {\color{blue}6.53614} & in progress \\
  \hline
- \hkl<1 0 0>, \hkl<0 1 0> & TODO & TODO & TODO & TODO\\
+ \hkl<1 0 0>, \hkl<0 1 0> & alkmene & TODO & TODO & TODO\\
  \hline
  \hkl<-1 0 0>, \hkl<0 -1 0> & TODO & TODO & TODO & TODO\\
  \hline
  \end{tabular}
+
+ Spin polarized and {\color{blue}non spin polarized} results
  
 \end{slide}