X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic%2Ftalks%2Fupb-ua-xc.tex;h=baa8758d498e4df49140316c7ce471e6b7643ccb;hb=3fd329819587d5b3b4d868d1b47e6c87fc47ec3e;hp=bc686f21d3899a62c4e391141f1f5910130a1af4;hpb=e7b1460218a9d3da9c878e4f1294971d0178942d;p=lectures%2Flatex.git

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index bc686f2..baa8758 100644
--- a/posic/talks/upb-ua-xc.tex
+++ b/posic/talks/upb-ua-xc.tex
@@ -1489,6 +1489,53 @@ POTIM = 0.1
 
 \end{slide}
 
+\begin{slide}
+
+ {\large\bf\boldmath
+  C \hkl<1 0 0> interstitial migration (VASP)
+ }
+
+ \small
+
+ \begin{minipage}{6.2cm}
+ \begin{itemize}
+  \item $3\times 3\times 3$ Type 2 supercell
+  \item \hkl<1 1 0> constraints applied
+        (\href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/sd_rot.patch}{Patch})
+  \item Move from \hkl<1 0 0> towards\\
+        bond centered configuration
+ \end{itemize}
+ \underline{Sd Rot usage (POSCAR):}
+\begin{verbatim}
+cubic diamond                           
+5.480
+ 3.0 0.0 0.0
+ 0.0 3.0 0.0
+ 0.0 0.0 3.0
+216 1
+Transformed selective dynamics
+45.0 0.0
+Direct
+ ...
+\end{verbatim}
+Only works in direct mode!\\
+$z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
+ \end{minipage}
+ \begin{minipage}{6.2cm}
+ \includegraphics[width=5cm]{c_100_110sp-i_2333_vasp.ps}
+ \includegraphics[width=5cm]{c_100_110sp-i_2333_rc_vasp.ps}\\
+ {\color{red}One fixed Si atom not enough!}\\
+ Video: \href{../video/c_in_si_233_110mig_vasp.avi}{$\rhd_{\text{local}}$ } $|$
+ \href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/c_in_si_233_110mig_vasp.avi}{$\rhd_{\text{remote url}}$}\\
+ \end{minipage}
+
+ {\color{blue}
+  Next: Migration calculation in 2333 using CRT
+  (\hkl<0 0 -1> $\rightarrow$ \hkl<0 0 1> and \hkl<0 -1 0>)
+ }
+
+\end{slide}
+
 \begin{slide}
 
  {\large\bf\boldmath
@@ -1590,69 +1637,7 @@ POTIM = 0.1
 \begin{slide}
 
  {\large\bf\boldmath
-  C \hkl<1 0 0> interstitial migration (VASP)
- }
-
- \small
-
- \begin{minipage}{6.2cm}
- \begin{itemize}
-  \item $3\times 3\times 3$ Type 2 supercell
-  \item \hkl<1 1 0> constraints applied
-        (\href{http://www.physik.uni-augsburg.de/~zirkelfr/download/posic/sd_rot.patch}{Patch})
-  \item Move from \hkl<1 0 0> towards\\
-        bond centered configuration
- \end{itemize}
- \underline{Sd Rot usage (POSCAR):}
-\begin{verbatim}
-cubic diamond                           
-5.480
- 3.0 0.0 0.0
- 0.0 3.0 0.0
- 0.0 0.0 3.0
-216 1
-Transformed selective dynamics
-45.0 0.0
-Direct
- ...
-\end{verbatim}
-Only works in direct mode!\\
-$z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
- \end{minipage}
- \begin{minipage}{6.2cm}
- \includegraphics[width=6cm]{c_100_110sp-i_2333_vasp.ps}
- \includegraphics[width=6cm]{c_100_110sp-i_2333_rc_vasp.ps}
- \end{minipage}
-
- {\color{blue}
-  Next: Migration calculation in 2333 using CRT
-  (\hkl<0 0 -1> $\rightarrow$ \hkl<0 0 1> and \hkl<0 -1 0>)
- }
-
-\end{slide}
-
-\begin{slide}
-
- {\large\bf\boldmath
-  \hkl<0 0 -1> to \hkl <0 0 1> migration
-   in the $3\times 3\times 3$ Type 2 supercell
- }
-
-\end{slide}
-
-\begin{slide}
-
- {\large\bf\boldmath
-  \hkl<0 0 -1> to \hkl <0 -1 0> migration
-  in the $3\times 3\times 3$ Type 2 supercell
- }
-
-\end{slide}
-
-\begin{slide}
-
- {\large\bf\boldmath
-  Defect configurations in $3\times 3\times 3$ Type 2 supercells revisited
+  Defect configurations in $3\times 3\times 3$ Type 2 supercells revisited\\
  }
 
  \footnotesize
@@ -1690,16 +1675,16 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
                434: 5.0113 - 1.00140\newline
                435: 5.0114 - 0.99860} \\
  \hline
- $+$ spin polarized & $E_{\text{f}}=??\text{ eV}$\newline
+ $+$ spin polarized & $E_{\text{f}}=3.16107\text{ eV}$\newline
                       {\tiny
                       {\color{blue}
-                      ??\newline
-                      ??\newline%
+                      434: 4.9033 - 1.00000\newline
+                      435: 5.2544 - 0.00000\newline%
                       }%
                       {\color{green}%
-                      ??\newline
-                      ??}}
-                    & $E_{\text{f}}={\color{red}??}\text{ eV}$\newline
+                      434: 4.9035 - 1.00000\newline
+                      435: 5.2550 - 0.00000}}
+                    & $E_{\text{f}}=??\text{ eV}$\newline
                       {\tiny
                       {\color{blue}
                       ??\newline
@@ -1720,6 +1705,14 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
  \hline
  \end{tabular}
 
+ \normalsize
+
+ \vspace*{0.3cm}
+
+ {\color{blue}Tracer:}\\
+ Smearing of electrons over two or more (degenerated) energy levels\\
+ $\Rightarrow$ use spin polarized calculations!
+
 \end{slide}
 
 \begin{slide}
@@ -1728,9 +1721,231 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
   Bond centered configuration revisited ($3\times 3\times 3$ Type 2)
  }
 
- \begin{minipage}{6cm}
- Besetzungen hier rein ... Netto Spin 2 ...
+ Spin polarized calculations
+
+ {\small
+ \begin{minipage}[t]{5.8cm}
+ \underline{Kohn-Sham eigenvalues}\\
+  \begin{minipage}{2.8cm}
+  Spin up:\\
+  430: 4.2639 - 1\newline
+  431: 4.7332 - 1\newline
+  432: 4.7354 - 1\newline
+  433: 4.7700 - 1\newline
+  434: 4.8116 - 1\newline
+  435: 4.8118 - 1\newline
+  436: 5.5360 - 0\newline
+  437: 5.5623 - 0
+  \end{minipage}
+  \begin{minipage}{2.8cm}
+  Spin down:\\
+  430: 4.2682 - 1\newline
+  431: 4.7738 - 1\newline
+  432: 4.8150 - 1\newline
+  433: 4.8151 - 1\newline
+  434: 5.3475 - 0\newline
+  435: 5.3476 - 0\newline
+  436: 5.5455 - 0\newline
+  437: 5.5652 - 0
+  \end{minipage}\\[0.3cm]
+ \begin{itemize}
+  \item linear Si-C-Si bond
+  \item Each Si has another 3 Si neighbours
+ \end{itemize}
+ \begin{center}
+ {\color{blue}Spin polarized calculations necessary!}\\[0.3cm]
+ \end{center}
+ {\scriptsize Charge density isosurface of
+              {\color{gray}spin up}, {\color{green}spin down} and
+              the {\color{blue}resulting spin up} electrons.\\
+              Two {\color{yellow} Si} atoms and one {\color{red}C}
+              atom are shown.
+ }
+ \end{minipage}
+ \begin{minipage}[t]{6.5cm}
+ \underline{MO diagram}\\
+  \begin{minipage}[t]{1.2cm}
+  {\color{red}Si}\\
+  {\tiny sp$^3$}\\[0.8cm]
+  \underline{${\color{red}\uparrow}$}
+  \underline{${\color{red}\uparrow}$}
+  \underline{${\color{red}\uparrow}$}
+  \underline{${\color{red}\uparrow}$}\\
+  sp$^3$
+  \end{minipage}
+  \begin{minipage}[t]{1.4cm}
+  \begin{center}
+  {\color{red}M}{\color{blue}O}\\[1.0cm]
+  \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\
+  $\sigma_{\text{ab}}$\\[0.5cm]
+  \underline{${\color{red}\uparrow}{\color{blue}\downarrow}$}\\
+  $\sigma_{\text{b}}$
+  \end{center}
+  \end{minipage}
+  \begin{minipage}[t]{1.0cm}
+  \begin{center}
+  {\color{blue}C}\\
+  {\tiny sp}\\[0.2cm]
+  \underline{${\color{white}\uparrow\uparrow}$}
+  \underline{${\color{white}\uparrow\uparrow}$}\\
+  2p\\[0.4cm]
+  \underline{${\color{blue}\uparrow}{\color{blue}\downarrow}$}
+  \underline{${\color{blue}\uparrow}{\color{blue}\downarrow}$}\\
+  sp
+  \end{center}
+  \end{minipage}
+  \begin{minipage}[t]{1.4cm}
+  \begin{center}
+  {\color{blue}M}{\color{green}O}\\[1.0cm]
+  \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\
+  $\sigma_{\text{ab}}$\\[0.5cm]
+  \underline{${\color{green}\uparrow}{\color{blue}\downarrow}$}\\
+  $\sigma_{\text{b}}$
+  \end{center}
+  \end{minipage}
+  \begin{minipage}[t]{1.2cm}
+  \begin{flushright}
+  {\color{green}Si}\\
+  {\tiny sp$^3$}\\[0.8cm]
+  \underline{${\color{green}\uparrow}$}
+  \underline{${\color{green}\uparrow}$}
+  \underline{${\color{green}\uparrow}$}
+  \underline{${\color{green}\uparrow}$}\\
+  sp$^3$
+  \end{flushright}
+  \end{minipage}\\[0.4cm]
+ \begin{flushright}
+ \includegraphics[width=6cm]{c_100_mig_vasp/im_spin_diff.eps}
+ \end{flushright}
  \end{minipage}
+ }
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  \hkl<0 0 -1> configuration revisited ($3\times 3\times 3$ Type 2)
+ }
+
+ Spin polarized calculations
+
+ {\small
+ \begin{minipage}[t]{5.8cm}
+ \underline{Kohn-Sham eigenvalues}\\
+  \begin{minipage}{2.8cm}
+  Spin up:\\
+  430: 4.3317 - 1\newline
+  431: 4.7418 - 1\newline
+  432: 4.8014 - 1\newline
+  433: 4.8060 - 1\newline
+  434: 4.9033 - 1\newline
+  435: 5.2544 - 0\newline
+  436: 5.5723 - 0\newline
+  437: 5.5848 - 0
+  \end{minipage}
+  \begin{minipage}{2.8cm}
+  Spin down:\\
+  430: 4.3317 - 1\newline
+  431: 4.7420 - 1\newline
+  432: 4.8013 - 1\newline
+  433: 4.8059 - 1\newline
+  434: 4.9035 - 1\newline
+  435: 5.2550 - 0\newline
+  436: 5.5724 - 0\newline
+  437: 5.5846 - 0
+  \end{minipage}
+ \end{minipage}
+ \begin{minipage}[t]{6.5cm}
+ \underline{MO diagram}\\
+  \begin{minipage}[t]{1.2cm}
+  {\color{red}Si}\\
+  {\tiny sp$^2$}\\[0.1cm]
+  \underline{${\color{white}\uparrow}$}\\
+  p\\[0.4cm]
+  \underline{${\color{red}\uparrow\downarrow}$}
+  \underline{${\color{red}\uparrow}{\color{white}\downarrow}$}
+  \underline{${\color{red}\uparrow}{\color{white}\downarrow}$}\\
+  sp$^2$
+  \end{minipage}
+  \begin{minipage}[t]{1.2cm}
+  \begin{flushright}
+  {\color{red}M}\\[1.0cm]
+  \underline{${\color{white}\uparrow}{\color{white}\downarrow}$}\\
+  $\sigma_{\text{ab}}$\\[0.5cm]
+  \underline{${\color{red}\uparrow}{\color{blue}\downarrow}$}\\
+  $\sigma_{\text{b}}$
+  \end{flushright}
+  \end{minipage}
+  \begin{minipage}[t]{1.2cm}
+  \begin{flushleft}
+  {\color{blue}O}\\[0.4cm]
+  \underline{${\color{white}\uparrow}{\color{white}\downarrow}$}\\
+  $\pi_{\text{ab}}$\\[0.5cm]
+  \underline{${\color{red}\uparrow}{\color{blue}\downarrow}$}\\
+  $\pi_{\text{b}}$
+  \end{flushleft}
+  \end{minipage}
+  \begin{minipage}[t]{2.0cm}
+  \begin{center}
+  {\color{blue}C}\\
+  {\tiny sp$^2$}\\[0.5cm]
+  \underline{${\color{white}\uparrow\uparrow}$}\\
+  p\\[0.4cm]
+  \underline{${\color{blue}\uparrow}{\color{blue}\downarrow}$}
+  \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}
+  \underline{${\color{blue}\uparrow}{\color{white}\downarrow}$}\\
+  sp$^2$
+  \end{center}
+  \end{minipage}
+ \end{minipage}
+ }
+
+ \vspace*{0.4cm}
+
+ \begin{itemize}
+  \item Si-C double bond
+  \item Si and C atom have another 2 Si neighbours
+ \end{itemize}
+ 
+ \begin{center}
+ {\color{blue}Spin polarized calculations {\color{red}not} necessary!}
+ \end{center}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  New default parameter set\\[1cm]
+ }
+
+ Since some defect configurations need spin polarized calculations ...\\[1cm]
+
+ from now on the default parameter set\\
+ {\bf\color{blue}
+ $+$ no symmetry\\
+ $+$ spin polarized\\
+ }
+ \ldots is used!\\[1cm]
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  \hkl<0 0 -1> to \hkl<0 0 1> migration
+   in the $3\times 3\times 3$ Type 2 supercell
+ }
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  \hkl<0 0 -1> to \hkl<0 -1 0> migration
+  in the $3\times 3\times 3$ Type 2 supercell
+ }
 
 \end{slide}
 
@@ -1761,22 +1976,33 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
 
  \underline{Along \hkl<1 1 0>:}
 
- \begin{tabular}{|l|l|l|l|l|}
+ \begin{tabular}{|l|p{1.8cm}|p{1.8cm}|p{1.8cm}|p{1.8cm}|}
  \hline
   {\scriptsize
   \backslashbox{2nd interstitial}{Distance $[\frac{a}{4}]$}
   }
   & \hkl<1 1 -1> & \hkl<2 2 0> & \hkl<3 3 -1> & \hkl<4 4 0>\\
  \hline
- \hkl<0 0 -1> & 6.23514 & 4.65014 & - & -\\
+ \hkl<0 0 -1> & 6.23514\newline {\color{blue}6.23514} 
+              & 4.65214\newline {\color{blue}4.65014} 
+              & 5.97314\newline {\color{blue}5.97314}
+              & 6.45514\newline {\color{blue}6.45714} \\
  \hline
- \hkl<0 0 1> & - & - & 6.53614 & - \\
+ \hkl<0 0 1> & 6.65114\newline {\color{blue}6.65114} 
+             & 4.78514\newline {\color{blue}4.78314} 
+             & 6.53614\newline {\color{blue}6.53614}
+             & 6.18914\newline {\color{blue}6.18914} \\
  \hline
- \hkl<1 0 0>, \hkl<0 1 0> & & & &\\
+ \hkl<1 0 0>, \hkl<0 1 0> & 4.07014\newline alkmene
+                          & 4.93814
+                          & 5.72914
+                          & 6.00214\\
  \hline
- \hkl<-1 0 0>, \hkl<0 -1 0> & & & &\\
+ \hkl<-1 0 0>, \hkl<0 -1 0> & TODO & TODO & TODO & TODO\\
  \hline
  \end{tabular}
+
+ Spin polarized and {\color{blue}non spin polarized} results
  
 \end{slide}