From: hackbard Date: Mon, 21 Sep 2009 07:05:32 +0000 (+0200) Subject: checking from stuff added in pb X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?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