From d07fb9de5f28c6579c6b9154bf91c309c5f8a320 Mon Sep 17 00:00:00 2001 From: hackbard Date: Mon, 21 Sep 2009 19:28:37 +0200 Subject: [PATCH] mall updates --- posic/talks/upb-ua-xc.tex | 203 +++++++++++++++----------------------- 1 file changed, 80 insertions(+), 123 deletions(-) diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex index b82a6f6..4fc5928 100644 --- a/posic/talks/upb-ua-xc.tex +++ b/posic/talks/upb-ua-xc.tex @@ -1195,7 +1195,8 @@ POTIM = 0.1 fractional & 0.1547 & 0.1676 \\ in \AA & 0.84 & 0.91 \\ \hline - \end{tabular} + \end{tabular}\\[0.2cm] + {\scriptsize\underline{PC (Vasp)}} \includegraphics[width=6.1cm]{c_100_pc_vasp.ps} \end{center} \end{minipage} @@ -1209,7 +1210,8 @@ POTIM = 0.1 Again: C \hkl<1 0 0> interstitial migration (VASP) } - $\hkl<0 0 -1> \rightarrow \hkl<0 0 1>$ migration: + $\hkl<0 0 -1> \rightarrow \hkl<0 0 1>$ migration + ($3\times 3\times 3$ Type 2): \small @@ -1254,21 +1256,44 @@ POTIM = 0.1 \begin{slide} {\large\bf\boldmath - Once again: C \hkl<1 0 0> interstitial migration (VASP) + 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} + $\hkl<0 0 -1> \rightarrow \hkl<0 -1 0>$ migration + ($3\times 3\times 3$ Type 2): - Results: + \small + \begin{minipage}[t]{4.1cm} + \underline{Starting configuration}\\ + \includegraphics[height=3.2cm]{c_100_mig_vasp/start.eps} + \begin{center} + $E_{\text{f}}=3.154 \text{ eV}$ + \end{center} + \end{minipage} + \begin{minipage}[t]{4.1cm} + \underline{Intermediate configuration}\\ in progress ... + \begin{center} + $E_{\text{f}}=?.?? \text{ eV}$ + \end{center} + \end{minipage} + \begin{minipage}[t]{4.1cm} + \underline{Final configuration}\\ + \includegraphics[height=3.2cm]{c_100_mig_vasp/0-10.eps} + \begin{center} + $E_{\text{f}}=3.157 \text{ eV}$ + \end{center} + \end{minipage}\\[0.4cm] + \[ + \Rightarrow \Delta E_{\text{f}} = E_{\text{mig}} = ?.?? \text{ eV} + \] + \vspace*{0.5cm} + {\large\bf + Intermediate configuration {\color{red}not found} by now! + } + \end{slide} \begin{slide} @@ -1277,103 +1302,54 @@ POTIM = 0.1 C in Si interstitial configurations (VASP) } - Check of Kohn-Sham eigenvalues + Check of Kohn-Sham eigenvalues\\ + + \small - \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\\ + \end{minipage} + \begin{minipage}{6cm} + Saddle point configuration\\ + \end{minipage} + \underline{$4\times 4\times 3$ Type 1 - fixed border atoms}\\ + \begin{minipage}{6cm} 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 +388: 5.4930 - 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)\\ +386: {\color{red}4.9917} - 1.92603\\ +387: {\color{red}5.1181} - 0.07397\\ +388: 5.4541 - 0.00000 + \end{minipage}\\[0.2cm] + \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 +388: 5.4915 - 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)\\ +386: {\color{red}4.9879} - 1.92065\\ +387: {\color{red}5.1120} - 0.07935\\ +388: 5.4544 - 0.00000 + \end{minipage}\\[0.2cm] + \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\\ +436: 5.5718 - 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 +434: {\color{green}5.0109} - 1.00264\\ +435: {\color{green}5.0111} - 0.99736\\ +436: 5.5364 - 0.00000 \end{minipage} \end{slide} @@ -1381,49 +1357,30 @@ POTIM = 0.1 \begin{slide} {\large\bf\boldmath - Again: C \hkl<1 0 0> interstitial migration (VASP) + Once again: C \hkl<1 0 0> interstitial migration (VASP) } - $\hkl<0 0 -1> \rightarrow \hkl<0 -1 0>$ migration: + 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, 1 Si atom fixed + \item $4\times 4\times 3$ Type 1 supercell + \end{itemize} - \small + Results: - \begin{minipage}[t]{4.1cm} - \underline{Starting configuration}\\ - \includegraphics[height=3.2cm]{c_100_mig_vasp/start.eps} - \begin{center} - $E_{\text{f}}=3.154 \text{ eV}$ - \end{center} + \begin{minipage}{6.2cm} + \includegraphics[width=6.0cm]{c_100_110sp-i_vasp.ps} \end{minipage} - \begin{minipage}[t]{4.1cm} - \underline{Intermediate configuration}\\ - in progress ... - \begin{center} - $E_{\text{f}}=?.?? \text{ eV}$ - \end{center} + \begin{minipage}{6.2cm} + \includegraphics[width=6.0cm]{c_100_110sp-i_rc_vasp.ps} \end{minipage} - \begin{minipage}[t]{4.1cm} - \underline{Final configuration}\\ - \includegraphics[height=3.2cm]{c_100_mig_vasp/0-10.eps} - \begin{center} - $E_{\text{f}}=3.157 \text{ eV}$ - \end{center} - \end{minipage}\\[0.4cm] - \[ - \Rightarrow \Delta E_{\text{f}} = E_{\text{mig}} = ?.?? \text{ eV} - \] - Unexpected \& ({\color{red}more} or {\color{orange}less}) fatal: - \begin{itemize} - \renewcommand\labelitemi{{\color{orange}$\bullet$}} - \item Difference in formation energy (0.02 eV) - of the initial and final configuration - \renewcommand\labelitemi{{\color{red}$\bullet$}} - \item Huge discrepancy (0.3 - 0.4 eV) to the migration barrier - of Type 1 (198+1 atoms) calculations - \renewcommand\labelitemi{{\color{black}$\bullet$}} - \end{itemize} - + Reaction coordinate: + $r_{i+1}=r_i+\sum_{\text{atoms j}} \left| r_{j,i+1}-r_{j,i} \right|$ + \end{slide} \begin{slide} @@ -1432,7 +1389,7 @@ POTIM = 0.1 Molecular dynamics simulations (VASP) } - 2 C atoms in $2\times 2\times 2$ Type 2 supercell + 2 C atoms in $2\times 2\times 2$ Type 2 supercell at $450\,^{\circ}\text{C}$ \small @@ -1463,7 +1420,7 @@ POTIM = 0.1 Molecular dynamics simulations (VASP) } - 10 C atoms in $3\times 3\times 3$ Type 2 supercell + 10 C atoms in $3\times 3\times 3$ Type 2 supercell at $450\,^{\circ}\text{C}$ \small -- 2.39.2