1443 defects revisited1443 defects revisited1443 defects revisited1443 defects revisi...

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index 9df59c749b6c5d5919204a78fbe59d4d44079b8c..c0c8fcf3524929f62f663de42b0a6ab626676671 100644 (file)
--- a/posic/talks/upb-ua-xc.tex
+++ b/posic/talks/upb-ua-xc.tex
@@ -1487,6 +1487,101 @@ POTIM = 0.1
 
 \end{slide}
 
+\begin{slide}
+
+ {\large\bf\boldmath
+  Defect configurations in $4\times 4\times 3$ Type 1 supercells revisited
+ }
+
+ \footnotesize
+
+ \begin{tabular}{l|p{2.5cm}|p{2.5cm}|p{4cm}|}
+  & \hkl<0 0 -1> interstitial
+  & local minimum\newline
+    \hkl<1 1 0> C-Si split
+  & intermediate configuration\newline
+    (bond centered conf)\\
+ \hline
+ default & $E_{\text{f}}=3.3254\text{ eV}$\newline
+           {\tiny
+           386: 4.9458 - 2.00000\newline
+           387: 5.3358 - 0.00000}
+         & $E_{\text{f}}=4.1314\text{ eV}$\newline
+           {\tiny
+           386: 4.8797 - 1.99964\newline
+           387: 5.1321 - 0.00036}
+         & $E_{\text{f}}=4.2434\text{ eV}$\newline
+           {\tiny
+           386: 4.9879 - 1.92065\newline
+           387: 5.1120 - 0.07935} \\
+ \hline
+ No symmetry & $E_{\text{f}}=3.3154\text{ eV}$\newline
+               {\tiny
+               386: 4.9456 - 2.00000\newline
+               387: 5.3366 - 0.00000}
+             & $E_{\text{f}}=4.1314\text{ eV}$\newline
+               {\tiny
+               386: 4.8798 - 1.99961\newline
+               387: 5.1307 - 0.00039}
+             & $E_{\text{f}}=4.2454\text{ eV}$\newline
+               {\tiny
+               386: 4.9841 - 1.92147\newline
+               387: 5.1085 - 0.07853} \\
+ \hline
+ $+$ spin polarized & $E_{\text{f}}=3.3154\text{ eV}$\newline
+                      {\tiny
+                      {\color{blue}
+                      386: 4.9449 - 1.00000\newline
+                      387: 5.3365 - 0.00000\newline%
+                      }%
+                      {\color{green}%
+                      386: 4.9449 - 1.00000\newline
+                      387: 5.3365 - 0.00000}}
+                    & $E_{\text{f}}={\color{red}4.1314}\text{ eV}$\newline
+                      {\tiny
+                      {\color{blue}
+                      386: 4.8799 - 0.99980\newline
+                      387: 5.1307 - 0.00020\newline%
+                      }%
+                      {\color{green}%
+                      386: 4.8799 - 0.99980\newline
+                      387: 5.1306 - 0.00020}}
+                    & $E_{\text{f}}=4.0254\text{ eV}$\newline
+                      {\tiny
+                      {\color{blue}
+                      387: 4.8581 - 1.00000\newline
+                      388: 5.4662 - 0.00000\newline%
+                      }%
+                      {\color{green}%
+                      385: 4.8620 - 1.00000\newline
+                      386: 5.2951 - 0.00000}} \\
+ \hline
+ $+$ spin difference 2 & $E_{\text{f}}=3.6394\text{ eV}$\newline
+                         {\tiny
+                         {\color{blue}
+                         387: 5.2704 - 0.99891\newline
+                         388: 5.4886 - 0.00095\newline
+                         389: 5.5094 - 0.00011\newline
+                         390: 5.5206 - 0.00003\newline%
+                         }%
+                         {\color{green}%
+                         385: 4.8565 - 0.98603\newline
+                         386: 5.0119 - 0.01397}}
+                       & in progress
+                       & $E_{\text{f}}=4.0254\text{ eV}$\newline
+                         {\tiny
+                         {\color{blue}
+                         387: 4.8578 - 1.00000\newline
+                         388: 5.4661 - 0.00000\newline%
+                         }%
+                         {\color{green}%
+                         385: 4.8618 - 1.00000\newline
+                         386: 5.2950 - 0.00000}} \\
+ \hline
+ \end{tabular}
+
+\end{slide}
+
 \begin{slide}
 
  {\large\bf\boldmath
@@ -1531,41 +1626,6 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
 
 \end{slide}
 
-\begin{slide}
-
- {\large\bf\boldmath
-  Defect configurations revisited
- }
-
- \underline{$4\times 4\times 3$ Type 1}
-
- \small
-
- \begin{tabular}{l|l|p{2.5cm}|p{4cm}|}
-  & \hkl<0 0 -1> interstitial
-  & local minimum\newline
-    \hkl<1 1 0> C-Si split
-  & intermediate configuration\newline
-    (bond centered conf)\\
- \hline
- default & $E_{\text{f}}=3.3254\text{ eV}$
-         & $E_{\text{f}}=4.1314\text{ eV}$
-         & $E_{\text{f}}=4.2434\text{ eV}$ \\
- \hline
- No symmetry & $E_{\text{f}}=3.3154\text{ eV}$
-             & TODO
-             & $E_{\text{f}}=4.2454\text{ eV}$ \\
- \hline
- $+$ spin polarized & $E_{\text{f}}=3.3154\text{ eV}$
-                    & TODO
-                    & $E_{\text{f}}=4.0254\text{ eV}$ \\
- \hline
- $+$ spin difference 2 & in progress & TODO & in progress \\
- \hline
- \end{tabular}
-
-\end{slide}
-
 \begin{slide}
 
  {\large\bf\boldmath