+\begin{slide}
+
+ {\large\bf
+ Reminder (just for me to keep in mind ...)
+ }
+
+ \scriptsize
+
+ \underline{Volume of the MD cell}
+ \begin{itemize}
+ \item $T=900\text{ K}$
+ \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 the 900 K simulations: 5.4705 \AA\\
+ Consider next thoughts as well!
+
+ \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)
+ \item Use this configuration as the MD initial configuration
+ \end{itemize}
+ Two possibilities regarding volume which came to my mind:
+ \begin{enumerate}
+ \item Calculate and use an averaged $a_0$ (in each direction)
+ from the relaxed configuration.
+ Else there might be a preferred orientation for the defect.
+ \item On the other hand this might be important
+ for the way defects agglomerate.
+ Continue using the relaxation results.
+ \end{enumerate}
+ In both methods the corrections due to the non zero temperature
+ are applied!
+
+\end{slide}
+