some more mig calcs ... getting more and more confused

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index 23aff0777d5909a7b080b423d63a0713daa26105..aa4c4bbc963cd5bd7ae8e481efdf11d84adde618 100644 (file)
--- a/posic/talks/upb-ua-xc.tex
+++ b/posic/talks/upb-ua-xc.tex
@@ -1201,7 +1201,6 @@ POTIM = 0.1
  \end{center}
  \end{minipage}
 
-
 \end{slide}
 
 \begin{slide}
@@ -1397,7 +1396,7 @@ POTIM = 0.1
  \end{minipage}
  \begin{minipage}{8cm}
    \begin{itemize}
-    \item Starting conf: 35 \% displacement results
+    \item Starting conf: 35 \% displacement results (1443)
     \item \hkl<1 1 0> constraint disabled
    \end{itemize}
    \begin{center}
@@ -1425,6 +1424,113 @@ POTIM = 0.1
 
 \end{slide}
 
+\begin{slide}
+
+ {\large\bf\boldmath
+  Displacing the \hkl<1 1 0> Si-C split along \hkl<1 -1 0> (VASP)
+ }
+
+ \small
+
+ $4\times 4\times 3$ Type 1 supercell
+
+ \underline{Structures:}
+
+ \begin{minipage}[t]{4.1cm}
+  \includegraphics[height=3.0cm]{c_100_mig_vasp/start.eps}\\
+  \hkl<0 0 -1> dumbbell\\
+  $E_{\text{f}}={\color{orange}3.2254}\text{ eV}$
+ \end{minipage}
+ \begin{minipage}[t]{4.1cm}
+  \includegraphics[height=3.0cm]{c_100_mig_vasp/110_c-si_split.eps}\\
+  Assumed \hkl<1 1 0> C-Si split\\
+  $E_{\text{f}}=4.1314\text{ eV}$
+ \end{minipage}
+ \begin{minipage}[t]{4.1cm}
+  \includegraphics[height=3.0cm]{c_100_mig_vasp/110_dis_0-10.eps}\\
+  First guess: \hkl<0 -1 0> dumbbell\\
+  {\color{red}but:} $E_{\text{f}}={\color{orange}2.8924}\text{ eV}$\\
+  Third bond missing!
+ \end{minipage}\\
+
+ \underline{Occupancies:}
+
+ \scriptsize
+
+ \begin{minipage}{4.1cm}
+385:       4.8586  -  2.00000\\
+386:       4.9458  -  2.00000\\
+387:       5.3358  -  0.00000\\
+388:       5.4915  -  0.00000
+\hfill
+ \end{minipage}
+ \begin{minipage}{4.1cm}
+385:       4.7790  -  2.00000\\
+386:       4.8797  -  1.99964\\
+387:       5.1321  -  0.00036\\
+388:       5.4711  -  0.00000
+\hfill
+ \end{minipage}
+ \begin{minipage}{4.1cm}
+385:       4.7670  -  2.00000\\
+386:       4.9190  -  2.00000\\
+387:       5.2886  -  0.00000\\
+388:       5.4849  -  0.00000
+\hfill
+ \end{minipage}\\
+
+\small
+
+ \begin{center}
+ {\color{red}? ! ? ! ? ! ? ! ?}
+ \end{center}
+
+\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=6cm]{c_100_110sp-i_2333_vasp.ps}
+ \includegraphics[width=6cm]{c_100_110sp-i_2333_rc_vasp.ps}
+ \end{minipage}
+
+ {\color{blue}
+  Next: Migration calculation in 2333 using 'correct' constraints
+  (\hkl<0 0 -1> $\rightarrow$ \hkl<0 0 1> and \hkl<0 -1 0>)
+ }
+
+\end{slide}
+
 \begin{slide}
 
  {\large\bf