From: hackbard Date: Thu, 24 Sep 2009 16:45:43 +0000 (+0200) Subject: some more mig calcs ... getting more and more confused X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=9a2910930de4342967ba79487ff72ff08711180d;p=lectures%2Flatex.git 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 23aff07..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} @@ -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