exercises:2018_uzh_cmest:defects_in_silicon
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exercises:2018_uzh_cmest:defects_in_silicon [2018/10/30 13:11] – [Observing changes in the density of states] abussy | exercises:2018_uzh_cmest:defects_in_silicon [2018/10/30 13:13] – [Observing changes in the density of states] abussy | ||
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Finally we are going to look at the change of the density of states due to the vacancy: | Finally we are going to look at the change of the density of states due to the vacancy: | ||
- | Alter the input files for the small geometry (the '' | + | Alter the input files for the small geometry (the '' |
- | ``vacancy`` calculation is harder to converge ? | + | '' |
Now do a geometry optimization on the '' | Now do a geometry optimization on the '' | ||
Your last task is to compare the total energy of the geometry optimized (with the vacancy) '' | Your last task is to compare the total energy of the geometry optimized (with the vacancy) '' |
exercises/2018_uzh_cmest/defects_in_silicon.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1