# Open SourceMolecular Dynamics

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exercises:2018_uzh_cmest:defects_in_silicon

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 exercises:2018_uzh_cmest:defects_in_silicon [2018/10/30 09:24]abussy [Analyzing defects in bulk silicon] exercises:2018_uzh_cmest:defects_in_silicon [2018/10/30 09:45]abussy [Observing changes in the density of states] Both sides previous revision Previous revision 2018/10/30 13:13 abussy [Observing changes in the density of states] 2018/10/30 13:11 abussy [Observing changes in the density of states] 2018/10/30 09:45 abussy [Observing changes in the density of states] 2018/10/30 09:24 abussy [Analyzing defects in bulk silicon] 2018/09/17 12:52 external edit 2018/10/30 13:13 abussy [Observing changes in the density of states] 2018/10/30 13:11 abussy [Observing changes in the density of states] 2018/10/30 09:45 abussy [Observing changes in the density of states] 2018/10/30 09:24 abussy [Analyzing defects in bulk silicon] 2018/09/17 12:52 external edit Next revision Both sides next revision Line 76: Line 76: Now do a geometry optimization on the ''​silicon8''​ structure with the vacancy and plot the total density of states on that relaxed structure again. Compare again to the total density of states for the unaltered structure, what do you see? Now do a geometry optimization on the ''​silicon8''​ structure with the vacancy and plot the total density of states on that relaxed structure again. Compare again to the total density of states for the unaltered structure, what do you see? + + Your last task is to compare the total energy of the geometry optimized (with the vacancy) ''​silicon8''​ structure to that of the standard one minus the energy of a single atom. That is, compute the vacancy formation energy with the relaxed structure and compare it to the one obtained previously. Which of those is the best representation of reality and why ?