From: hackbard Date: Fri, 23 Oct 2009 15:53:27 +0000 (+0200) Subject: more mig (weekend checkin) X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=ed6682d70ad5a945b3c518c928445be3f70d4016;p=lectures%2Flatex.git more mig (weekend checkin) --- diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex index e7fe230..63139ee 100644 --- 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} + 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} @@ -2281,19 +2293,19 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$ \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 -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 -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 -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 -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: $x/y$\\