From cd4a800ff86da3ff4d0db6906fd615d968ad8213 Mon Sep 17 00:00:00 2001 From: hackbard Date: Tue, 10 Nov 2009 17:51:20 +0100 Subject: [PATCH] sec checkin ... --- posic/talks/upb-ua-xc.tex | 74 +++++++++++++++++++++++++++++++++++++++ 1 file changed, 74 insertions(+) diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex index c525f0c..fb06435 100644 --- a/posic/talks/upb-ua-xc.tex +++ b/posic/talks/upb-ua-xc.tex @@ -2043,6 +2043,80 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ \end{slide} +\begin{slide} + + {\large\bf\boldmath + C \hkl<1 0 0> migration - yet another method! + } + + {\color{red}Problem:} + + Abrubt changes in atomic configurations (and energy) + in consecutive steps. + In addition - sometimes - the final configuration is not obtained! + + {\color{blue}New method:} + + Displace {\color{red}all} atoms towards the final configuration + and apply corresponding constraints for each atom. + + Usage: + (\href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/sd_rot_all-atoms.patch}{Patch}) + +\footnotesize + +\begin{verbatim} +cubic diamond + 5.48000000000000 + 2.9909698580839312 0.0039546630279804 -0.0039658085666586 + 0.0039548953566878 2.9909698596656376 -0.0039660323646892 + -0.0039680658132861 -0.0039674231313905 2.9909994291263242 + 216 1 +Transformed selective dynamics +Direct + 0.994174 0.994174 -0.000408732 T F T 45 36.5145 + 0.182792 0.182792 0.981597 T F T -135 -5.95043 + ... + 0.119896 0.119896 0.0385525 T F T -135 21.8036 +\end{verbatim} + +\end{slide} + +\begin{slide} + + {\large\bf\boldmath + BC to \hkl<0 0 -1> migration (all atoms CRT) + } + + \includegraphics[width=6cm]{im_00-1_nosym_sp_fullct.ps} + \includegraphics[width=6cm]{im_00-1_nosym_sp_fullct_rc.ps} + +\end{slide} + +\begin{slide} + + {\large\bf\boldmath + \hkl<0 0 -1> to \hkl<0 -1 0> migration (all atoms CRT) + } + + \includegraphics[width=6cm]{00-1_0-10_nosym_sp_fullct.ps} + \includegraphics[width=6cm]{00-1_0-10_nosym_sp_fullct_rc.ps} + +\end{slide} + +\begin{slide} + + {\large\bf\boldmath + \hkl<0 0 -1> to \hkl<0 -1 0> migration in place (all atoms CRT) + } + + \includegraphics[width=6cm]{00-1_ip0-10_nosym_sp_fullct.ps} + \includegraphics[width=6cm]{00-1_ip0-10_nosym_sp_fullct_rc.ps} + + in progress ... + +\end{slide} + \begin{slide} {\large\bf\boldmath -- 2.39.2