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exercises:2016_uzh_cmest:calculating_pdos

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exercises:2016_uzh_cmest:calculating_pdos [2016/10/31 05:45] – tmuellerexercises:2016_uzh_cmest:calculating_pdos [2016/10/31 05:57] – tmueller
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 While some of the new options to help with convergence are of numerical nature, [[howto:static_calculation#adding_smearing|the smearing is not]]. While some of the new options to help with convergence are of numerical nature, [[howto:static_calculation#adding_smearing|the smearing is not]].
 +
 +  * Repeat the above calculation for the different multiple cells 3x3x1, 4x4x1, 5x5x1, 6x6x1 and 7x7x1
 +  * Even though you are not required to do any smoothing, create the DOS plots for each simulation.
 +  * Do you see why it is necessary to do the unit cell replication (hint: does graphene have a band gap)?
exercises/2016_uzh_cmest/calculating_pdos.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1