X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic%2Ftalks%2Fupb-ua-xc.tex;h=aa4c4bbc963cd5bd7ae8e481efdf11d84adde618;hb=9a2910930de4342967ba79487ff72ff08711180d;hp=4fc592849f25a0f2c96043768a2ec92c0d9cbcfc;hpb=d07fb9de5f28c6579c6b9154bf91c309c5f8a320;p=lectures%2Flatex.git

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index 4fc5928..aa4c4bb 100644
--- 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}
@@ -1363,7 +1362,7 @@ POTIM = 0.1
  Method:
  \begin{itemize}
   \item Start in fully relaxed (assumed) saddle point configuration
-  \item Move towards \hkl<1 0 0> cnfiguration using updated values
+  \item Move towards \hkl<1 0 0> configuration using updated values
         for $\Delta x$, $\Delta y$ and $\Delta z$
   \item \hkl<1 1 0> constraints applied, 1 Si atom fixed
   \item $4\times 4\times 3$ Type 1 supercell
@@ -1383,6 +1382,155 @@ POTIM = 0.1
 
 \end{slide}
 
+\begin{slide}
+
+ {\large\bf\boldmath
+  Investigation of the migration path along \hkl<1 1 0> (VASP)
+ }
+
+ \small
+
+ \underline{Minimum:}\\
+ \begin{minipage}{4cm}
+   \includegraphics[width=3.5cm]{c_100_mig_vasp/110_c-si_split.eps}
+ \end{minipage}
+ \begin{minipage}{8cm}
+   \begin{itemize}
+    \item Starting conf: 35 \% displacement results (1443)
+    \item \hkl<1 1 0> constraint disabled
+   \end{itemize}
+   \begin{center}
+   $\Downarrow$
+   \end{center}
+   \begin{itemize}
+    \item C-Si \hkl<1 1 0> split interstitial
+    \item Stable configuration
+    \item $E_{\text{f}}=4.13\text{ eV}$
+   \end{itemize}
+ \end{minipage}\\[0.1cm]
+
+ \underline{Maximum:}\\
+ \begin{minipage}{6cm}
+   \begin{center}
+   \includegraphics[width=2.3cm]{c_100_mig_vasp/100-110_01.eps}
+   \includegraphics[width=2.3cm]{c_100_mig_vasp/100-110_02.eps}\\
+   20 \% $\rightarrow$ 25 \%\\
+   Breaking of Si-C bond
+   \end{center}
+ \end{minipage}
+ \begin{minipage}{6cm}
+  \includegraphics[width=6.2cm]{c_100_110sp-i_upd_vasp.ps}
+ \end{minipage}
+
+\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