From: hackbard <hackbard@tx2.hackdaworld.org>
Date: Mon, 21 Sep 2009 07:05:32 +0000 (+0200)
Subject: checking from stuff added in pb
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=1d715a2dc64e8a306a78431f20d81cf60c3d5261;p=lectures%2Flatex.git

checking from stuff added in pb
---

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index 2e8d15b..b82a6f6 100644
--- a/posic/talks/upb-ua-xc.tex
+++ b/posic/talks/upb-ua-xc.tex
@@ -1251,6 +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