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
   \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}
   \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
   \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}
  \end{itemize}
  \vspace*{0.6cm}
  \begin{minipage}{6.5cm}


@@ -283,7 +283,15 @@ POTIM = 0.1
  \begin{center}
  {\color{red}
   Non-continuous energies\\
  \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}
  }
  \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 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}
                ($\sigma=0.05$)
          \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}$
          -0.70036911\,\textrm{eV}$

+        }\\
+        {\color{blue}
+        $E_{\textrm{free,sp}}(\textrm{Si},{\color{red}650}\, \textrm{eV})=
+         -0.70021403\,\textrm{eV}$

         },
         {\color{gray}
         },
         {\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}
         }
   \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
  {\color{red}
  \[
  \Rightarrow


@@ -451,10 +464,10 @@ POTIM = 0.1
  \includegraphics[width=7.0cm]{si_self_int.ps}
  \end{minipage}
  \begin{minipage}{5cm}
  \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}
  \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 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}
 
   \item \ldots
  \end{itemize}
 


@@ -490,8 +504,91 @@ POTIM = 0.1
   Review (so far) ...\\
  }
 
   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}
 
 
 \end{slide}