+\begin{slide}
+
+ {\large\bf
+ Reminder (just for me to keep in mind ...)
+ }
+
+ \small
+
+ \underline{Volume of the MD cell}
+ \begin{itemize}
+ \item $T=450, 900, 1400\text{ K}$ - (no melting, N\underline{V}T!)
+ \item $\alpha=2.0 \cdot 10^{-6}\text{ K}^{-1}$
+ \item $a = a_0(1+\alpha \Delta T)$
+ \item Plain Si$(T=0)$: $a_0=5.4575\text{ \AA}$
+ $\rightarrow a(900\text{ K})=5.4674\text{ \AA}$
+ \item C \hkl<1 0 0> in Si$(T=0)$: $a_0^{\text{avg}}=
+ \frac{1}{3}(a_0^x+a_0^y+a_0^z)=5.4605\text{ \AA}$
+ $\rightarrow a(900\text{ K})=5.4704{ \AA}$
+ \end{itemize}
+ Used in first 900 K simulations: 5.4705 \AA\\
+ BUT: Better use plain Si lattice constant! (only local distortions)\\
+ $\Rightarrow a(1400\text{ K})=5.4728\text{ \AA}$
+
+ \underline{Zero total momentum simulations}
+ \begin{itemize}
+ \item If C is randomly inserted there is a net total momentum
+ \item No correction in the temperature control routine of VASP?
+ \item Relax a Si:C configuration first
+ (at T=0, no volume relaxation, scaled volume)
+ \item Use this configuration as the MD initial configuration
+ \end{itemize}
+
+\end{slide}
+