From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Tue, 10 Nov 2009 16:51:20 +0000 (+0100)
Subject: sec checkin ...
X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=commitdiff_plain;h=cd4a800ff86da3ff4d0db6906fd615d968ad8213

sec checkin ...
---

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