From b6eb44f3d058876e905d3ceeb9ec6d52c3ed1ca3 Mon Sep 17 00:00:00 2001 From: hackbard Date: Thu, 27 May 2010 12:57:45 +0200 Subject: [PATCH] lehsrstuhlseminar --- posic/thesis/defects.tex | 2 ++ 1 file changed, 2 insertions(+) diff --git a/posic/thesis/defects.tex b/posic/thesis/defects.tex index affa8d0..14b5514 100644 --- 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. -- 2.20.1