lehsrstuhlseminar

diff --git a/posic/thesis/defects.tex b/posic/thesis/defects.tex
index affa8d0..14b5514 100644 (file)
--- a/posic/thesis/defects.tex
+++ b/posic/thesis/defects.tex
@@ -718,6 +718,7 @@ The method in which the constraints are only applied to the diffusing C atom and
 
 The same method for obtaining migration barriers and the same suggested pathways are applied to calculations employing the classical Erhard/Albe potential.
 Since the evaluation of the classical potential and force is less computationally intensive higher amounts of steps can be used.
+The time constant $\tau$ for the Berendsen thermostat is set to 1.0 fs in order to have direct velocity scaling and with the temperature set to zero Kelvin perform a steepest descent minimazation to drive the system into a local minimum.
 
 \begin{figure}[th!]
 \begin{center}
@@ -725,6 +726,7 @@ Since the evaluation of the classical potential and force is less computationall
 \end{center}
 \caption{Migration barrier of the bond-centered to \hkl<0 0 -1> dumbbell transition using the classical Erhard/Albe potential.}
 \label{fig:defects:cp_bc_00-1_mig}
+% ./visualize -w 640 -h 480 -d saves/c_in_si_mig_bc_00-1_s20 -nll -0.56 -0.56 -0.7 -fur 0.2 0.2 0.0 -c 0.75 -1.25 -0.25 -L -0.25 -0.25 -0.25 -r 0.6 -B 0.1
 \end{figure}
 Figure \ref{fig:defects:cp_bc_00-1_mig} shows the migration barrier of the bond-centered to \hkl<0 0 -1> dumbbell transition.
 Since the bond-centered configuration is unstable relaxing into the \hkl<1 1 0> C-Si dumbbell interstitial configuration within this potential the low kinetic energy state is used as a starting configuration.