X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic%2Ftalks%2Fupb-ua-xc.tex;h=b82a6f69c27291d994fdd2509bcd6fc1d80a6e64;hb=1d715a2dc64e8a306a78431f20d81cf60c3d5261;hp=2a976157077480c5126e854b425b280687b2ec1d;hpb=79e206cc88cb4dfb6e04eb6574474d550ee401e1;p=lectures%2Flatex.git

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index 2a97615..b82a6f6 100644
--- a/posic/talks/upb-ua-xc.tex
+++ b/posic/talks/upb-ua-xc.tex
@@ -1176,11 +1176,13 @@ POTIM = 0.1
  }
 
  Needed so often for input configurations ...\\[0.8cm]
- \begin{minipage}{7.7cm}
- \includegraphics[width=7cm]{100-c-si-db_light.eps}
- \hfill
+ \begin{minipage}{7.0cm}
+ \includegraphics[width=6.5cm]{100-c-si-db_light.eps}\\
+ Qualitative {\color{red}and} quantitative {\color{red}difference}!
  \end{minipage}
- \begin{minipage}{4.5cm}
+ \begin{minipage}{5.5cm}
+ \scriptsize
+ \begin{center}
  \begin{tabular}{|l|l|l|}
  \hline
   & a & b \\
@@ -1194,11 +1196,10 @@ POTIM = 0.1
  in \AA & 0.84 & 0.91 \\
  \hline
  \end{tabular}
+ \includegraphics[width=6.1cm]{c_100_pc_vasp.ps}
+ \end{center}
  \end{minipage}
 
- \begin{center}
- Qualitative {\color{red}and} quantitative {\color{red}difference}!
- \end{center}
 
 \end{slide}
 
@@ -1250,6 +1251,133 @@ POTIM = 0.1
  
 \end{slide}
 
+\begin{slide}
+
+ {\large\bf\boldmath
+  Once again: C \hkl<1 0 0> interstitial migration (VASP)
+ }
+
+ Method:
+ \begin{itemize}
+  \item Start in fully relaxed (assumed) saddle point configuration
+  \item Move towards \hkl<1 0 0> cnfiguration using updated values
+        for $\Delta x$, $\Delta y$ and $\Delta z$
+  \item \hkl<1 1 0> constraints applied
+ \end{itemize}
+
+ Results:
+
+ in progress ...
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  C in Si interstitial configurations (VASP)
+ }
+
+ Check of Kohn-Sham eigenvalues
+
+ \underline{$4\times 4\times 3$ Type 1} with fixed border atoms\\
+ \begin{minipage}{6cm}
+ \hkl<1 0 0> interstitial\\
+383:      4.7371  -   2.00000\\
+384:      4.7691  -   2.00000\\
+385:      4.8567  -   2.00000\\
+386:      4.9510  -   2.00000\\
+387:      5.3437  -   0.00000\\
+388:      5.4930  -   0.00000\\
+389:      5.5062  -   0.00000\\
+390:      5.5254  -   0.00000\\
+391:      5.5521  -   0.00000
+ \end{minipage}
+ \begin{minipage}{6cm}
+ \hkl<1 0 0> interstitial\\
+383:      4.7270  -   2.00000\\
+384:      4.7779  -   2.00000\\
+385:      4.8694  -   2.00000\\
+386:      4.9917  -   1.92603\\
+387:      5.1181  -   0.07397\\
+388:      5.4541  -   0.00000\\
+389:      5.4626  -   0.00000\\
+390:      5.4915  -   0.00000\\
+391:      5.5876  -   0.00000
+ \end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  C in Si interstitial configurations (VASP)
+ }
+
+ Check of Kohn-Sham eigenvalues
+
+ \underline{$4\times 4\times 3$ Type 1} (no constraints)\\
+ \begin{minipage}{6cm}
+ \hkl<1 0 0> interstitial\\
+383:      4.7381   -  2.00000\\
+384:      4.7689   -  2.00000\\
+385:      4.8586   -  2.00000\\
+386:      4.9458   -  2.00000\\
+387:      5.3358   -  0.00000\\
+388:      5.4915   -  0.00000\\
+389:      5.5041   -  0.00000\\
+390:      5.5268   -  0.00000\\
+391:      5.5527   -  0.00000
+ \end{minipage}
+ \begin{minipage}{6cm}
+ Saddle point configuration\\
+383:      4.7275   -  2.00000\\
+384:      4.7770   -  2.00000\\
+385:      4.8693   -  2.00000\\
+386:      4.9879   -  1.92065\\
+387:      5.1120   -  0.07935\\
+388:      5.4544   -  0.00000\\
+389:      5.4629   -  0.00000\\
+390:      5.4919   -  0.00000\\
+391:      5.5878   -  0.00000
+ \end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  C in Si interstitial configurations (VASP)
+ }
+
+ Check of Kohn-Sham eigenvalues
+
+ \underline{$3\times 3\times 3$ Type 2} (no constraints)\\
+ \begin{minipage}{6cm}
+ \hkl<1 0 0> interstitial
+431:       4.7413  -   2.00000\\
+432:       4.8009  -   2.00000\\
+433:       4.8054  -   2.00000\\
+434:       4.9027  -   2.00000\\
+435:       5.2543  -   0.00000\\
+436:       5.5718  -   0.00000\\
+437:       5.5842  -   0.00000\\
+438:       5.5861  -   0.00000\\
+439:       5.5871  -   0.00000\\
+ \end{minipage}
+ \begin{minipage}{6cm}
+ Saddle point configuration\\
+432:       4.8157  -   2.00000\\
+433:       4.8160  -   2.00000\\
+434:       5.0109  -   1.00264\\
+435:       5.0111  -   0.99736\\
+436:       5.5364  -   0.00000\\
+437:       5.5666  -   0.00000\\
+438:       5.5696  -   0.00000\\
+439:       5.5698  -   0.00000
+ \end{minipage}
+
+\end{slide}
+
 \begin{slide}
 
  {\large\bf\boldmath
@@ -1304,8 +1432,57 @@ POTIM = 0.1
   Molecular dynamics simulations (VASP)
  }
 
+ 2 C atoms in $2\times 2\times 2$ Type 2 supercell
+
+ \small
+
+ \begin{minipage}{7.6cm}
+ Radial distribution\\
+ \includegraphics[width=7.6cm]{md_02c_2222si_pc.ps}
+ \end{minipage}
+ \begin{minipage}{5.0cm}
+ \begin{center}
+ PC average from\\
+ $t_1=50$ ps to $t_2=50.93$ ps
+ \end{center}
+ \end{minipage}
+ Diffusion:
+ \begin{itemize}
+  \item $<(x(t)-x(0))^2>$ hard to determine due to missing info of
+        boundary crossings
+  \item No jumps recognized in the
+ Video \href{../video/md_02c_2222si_vasp.avi}{$\rhd_{\text{local}}$ } $|$
+ \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/md_02c_2222si_vasp.avi}{$\rhd_{\text{remote url}}$}
+ \end{itemize}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  Molecular dynamics simulations (VASP)
+ }
+
+ 10 C atoms in $3\times 3\times 3$ Type 2 supercell
+
  \small
 
+ \begin{minipage}{7.2cm}
+ Radial distribution (PC averaged over 1 ps)\\
+ \includegraphics[width=7.0cm]{md_10c_2333si_pc_vasp.ps}
+ \end{minipage}
+ \begin{minipage}{5.0cm}
+ \includegraphics[width=6.0cm]{md_10c_2333si_pcc_vasp.ps}
+ \end{minipage}
+ Diffusion:
+ (Video \href{../video/md_10c_2333si_vasp.avi}{$\rhd_{\text{local}}$ } $|$
+ \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/md_10c_2333si_vasp.avi}{$\rhd_{\text{remote url}}$})
+ \begin{itemize}
+  \item $<(x(t)-x(0))^2>$ hard to determine due to missing info of
+        boundary crossings
+  \item Agglomeration of C? (Video)
+ \end{itemize}
+
 \end{slide}
 
 \begin{slide}