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 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}
 
 \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}
 \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.
 \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.