more mig (weekend checkin)

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index e7fe230..63139ee 100644 (file)
--- a/posic/talks/upb-ua-xc.tex
+++ b/posic/talks/upb-ua-xc.tex
@@ -1994,6 +1994,18 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
  \includegraphics[width=6cm]{c_00-1_0-10_mig_vasp.ps}
  \includegraphics[width=6cm]{c_00-1_0-10_mig_dis_vasp.ps}
 
  \includegraphics[width=6cm]{c_00-1_0-10_mig_vasp.ps}
  \includegraphics[width=6cm]{c_00-1_0-10_mig_dis_vasp.ps}
 

+ Calculations without spin:\\
+ Video \href{../video/c_00-1_0-10_vasp.avi}{$\rhd_{\text{local}}$ } $|$
+ \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/c_00-1_0-10_vasp.avi}{$\rhd_{\text{remote url}}$} ... see the whole truth! WAAAAH!!!
+ \begin{itemize}
+  \item Refined starting from 70\% due to
+        abrubt jumps in energy and configuration 
+  \item Displacement from 80 to 85\% disastrous
+  \item Subsequent displacements too large
+ \end{itemize}
+
+ Waiting for spin polarized calculations before deciding what to do ...
+

 \end{slide}
 
 \begin{slide}
 \end{slide}
 
 \begin{slide}


@@ -2281,19 +2293,19 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
  \hline
  & 2 & 3 & 4 & 5 & 6 \\
  \hline
  \hline
  & 2 & 3 & 4 & 5 & 6 \\
  \hline

-C \hkl<0 0 -1> & 6.23/-0.08 & 5.16/-1.15 & 6.23/-0.08 & 6.35 & 4.65\\
+C \hkl<0 0 -1> & 6.23/-0.08 & 5.16/-1.15 & 6.23/-0.08 & 6.35/0.04 & 4.65/-1.66\\

  \hline
  \hline

-C \hkl<0 0 1> & 6.64/0.34 & 6.31/0.01 & 4.26 & 6.57 & 4.78 \\
+C \hkl<0 0 1> & 6.64/0.34 & 6.31/0.01 & 4.26/-2.05 & 6.57/0.26 & 4.78/-1.53 \\

  \hline
  \hline

-C \hkl<1 0 0> & 4.06/-2.25 & 6.13/-0.17 & 6.21 & 6.03 & 4.93 \\
+C \hkl<1 0 0> & 4.06/-2.25 & 6.13/-0.17 & 6.21/-0.10 & 6.03/-0.27 & 4.93/-1.38 \\

  \hline
  \hline

-C \hkl<-1 0 0> & \hkl<0 -1 0> & 4.41/-1.90 & 4.06 & 6.19 & 4.43 \\
+C \hkl<-1 0 0> & \hkl<0 -1 0> & 4.41/-1.90 & 4.06/-2.25 & 6.19/-0.12 & 4.43/-1.88 \\

  \hline
 C \hkl<0 1 0> & \hkl<1 0 0> & 5.95/-0.36 & \hkl<-1 0 0> & \hkl<-1 0 0> & \hkl<1 0 0> \\
  \hline
 C \hkl<0 -1 0> & 3.92/-2.39 & 4.15/-2.16 & \hkl<1 0 0> & \hkl<1 0 0> & \hkl <-1 0 0> \\
  \hline
  \hline
 C \hkl<0 1 0> & \hkl<1 0 0> & 5.95/-0.36 & \hkl<-1 0 0> & \hkl<-1 0 0> & \hkl<1 0 0> \\
  \hline
 C \hkl<0 -1 0> & 3.92/-2.39 & 4.15/-2.16 & \hkl<1 0 0> & \hkl<1 0 0> & \hkl <-1 0 0> \\
  \hline

-Vacancy & 1.39/-5.39 ($\rightarrow\text{ C}_{\text{S}}$) & 6.19/-0.59 & 3.65 & 6.24 & 6.50 \\
+Vacancy & 1.39/-5.39 ($\rightarrow\text{ C}_{\text{S}}$) & 6.19/-0.59 & 3.65/-3.14 & 6.24/-0.54 & 6.50/-0.50 \\

  \hline
  \end{tabular}\\[0.2cm]
  Energies: $x/y$\\
  \hline
  \end{tabular}\\[0.2cm]
  Energies: $x/y$\\