some new stuff + new todo ...

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index 502375b..4197c0a 100644 (file)
--- a/posic/talks/upb-ua-xc.tex
+++ b/posic/talks/upb-ua-xc.tex
@@ -219,7 +219,7 @@ POTIM = 0.1
   \item Calculation of cohesive energies for different lattice constants
   \item No ionic update
   \item Tetrahedron method with Blöchl corrections for
-        the partial occupancies $f_{nk}$
+        the partial occupancies $f(\{\epsilon_{n{\bf k}}\})$
   \item Supercell 3 (8 atoms, 4 primitive cells)
  \end{itemize}
  \vspace*{0.6cm}
@@ -270,7 +270,7 @@ POTIM = 0.1
   \item Calculation of cohesive energies for different lattice constants
   \item No ionic update
   \item Tetrahedron method with Blöchl corrections for
-        the partial occupancies $f_{nk}$
+        the partial occupancies $f(\{\epsilon_{n{\bf k}}\})$
  \end{itemize}
  \vspace*{0.6cm}
  \begin{minipage}{6.5cm}
@@ -283,7 +283,15 @@ POTIM = 0.1
  \begin{center}
  {\color{red}
   Non-continuous energies\\
-  for $E_{\textrm{cut-off}}<1050\,\textrm{eV}$!
+  for $E_{\textrm{cut-off}}<1050\,\textrm{eV}$!\\
+ }
+ \vspace*{0.5cm}
+ {\footnotesize
+ Does this matter in structural optimizaton simulations?
+ \begin{itemize}
+  \item Derivative might be continuous
+  \item Similar lattice constants where derivative equals zero
+ \end{itemize}
  }
  \end{center}
  \end{minipage}
@@ -348,25 +356,30 @@ POTIM = 0.1
          \item Spin polarized calculation
          \item Interpolation formula according to Vosko Wilk and Nusair
                for the correlation part of the exchange correlation functional
-         \item Gaussian smearing for the partial occupancies $f_{nk}$
+         \item Gaussian smearing for the partial occupancies
+               $f(\{\epsilon_{n{\bf k}}\})$
                ($\sigma=0.05$)
          \item Magnetic mixing: AMIX = 0.2, BMIX = 0.0001
          \item Supercell: one atom in cubic
                $10\times 10\times 10$ \AA$^3$ box
         \end{itemize}
         {\color{blue}
-        $E_{\textrm{free,sp}}(\textrm{Si},250\, \textrm{eV})=
+        $E_{\textrm{free,sp}}(\textrm{Si},{\color{green}250}\, \textrm{eV})=
          -0.70036911\,\textrm{eV}$
+        }\\
+        {\color{blue}
+        $E_{\textrm{free,sp}}(\textrm{Si},{\color{red}650}\, \textrm{eV})=
+         -0.70021403\,\textrm{eV}$
         },
         {\color{gray}
-        $E_{\textrm{free,sp}}(\textrm{C},xxx\, \textrm{eV})=
-         yyy\,\textrm{eV}$
+        $E_{\textrm{free,sp}}(\textrm{C},{\color{red}650}\, \textrm{eV})=
+         -1.3535731\,\textrm{eV}$
         }
   \item $E$:
         energy (non-polarized) of system of interest composed of\\
         n atoms of type N, m atoms of type M, \ldots
  \end{itemize}
- \vspace*{0.3cm}
+ \vspace*{0.2cm}
  {\color{red}
  \[
  \Rightarrow
@@ -451,10 +464,10 @@ POTIM = 0.1
  \includegraphics[width=7.0cm]{si_self_int.ps}
  \end{minipage}
  \begin{minipage}{5cm}
- $E_{\textrm{f}}^{\textrm{110},\,32\textrm{pc}}=3.38\textrm{ eV}$\\
- $E_{\textrm{f}}^{\textrm{tet},\,32\textrm{pc}}=3.41\textrm{ eV}$\\
- $E_{\textrm{f}}^{\textrm{hex},\,32\textrm{pc}}=3.42\textrm{ eV}$\\
- $E_{\textrm{f}}^{\textrm{vac},\,32\textrm{pc}}=3.51\textrm{ eV}$
+ $E_{\textrm{f}}^{\textrm{110},\,{\color{red}32}\textrm{pc}}=3.38\textrm{ eV}$\\
+ $E_{\textrm{f}}^{\textrm{hex},\,54\textrm{pc}}=3.42\textrm{ eV}$\\
+ $E_{\textrm{f}}^{\textrm{tet},\,54\textrm{pc}}=3.45\textrm{ eV}$\\
+ $E_{\textrm{f}}^{\textrm{vac},\,54\textrm{pc}}=3.47\textrm{ eV}$
  \end{minipage}
 
 \end{slide}
@@ -479,6 +492,7 @@ POTIM = 0.1
          \item hence also connected to choice of smearing method?
          \item constraints can only be applied to the lattice vectors!
         \end{itemize}
+  \item Use of real space projection operators?
   \item \ldots
  \end{itemize}
 
@@ -490,8 +504,91 @@ POTIM = 0.1
   Review (so far) ...\\
  }
 
- 
- 
+ Smearing method for the partial occupancies $f(\{\epsilon_{n{\bf k}}\})$
+ and $k$-point mesh
+
+ \begin{itemize}
+  \item $1\times 1\times 1$ Type 0 simulations
+        \begin{itemize}
+         \item No difference in tetrahedron method and Gauss smearing
+         \item ...
+        \end{itemize}
+  \item $1\times 1\times 1$ Type 2 simulations
+        \begin{itemize}
+         \item Again, no difference in tetrahedron method and Gauss smearing
+         \item ...
+        \end{itemize}
+ \end{itemize}
+
+ {\LARGE\bf\color{red}
+ More simulations running ...
+ }
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  Review (so far) ...\\
+ }
+
+ Symmetry (in defect simulations)
+
+ {\LARGE\bf\color{red}
+ Simulations running ...
+ }
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  Review (so far) ...\\
+ }
+
+ Real space projection
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  Review (so far) ...\\
+ }
+
+ Energy cut-off
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  Review (so far) ...\\
+ }
+
+ Size and type of supercell
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf
+  Not answered (so far) ...\\
+ }
+
+\vspace{1.5cm}
+
+ \LARGE
+ \bf
+ \color{blue}
+
+ \begin{center}
+ Continue\\
+ with\\
+ US LDA?
+ \end{center}
+
+\vspace{1.5cm}
 
 \end{slide}