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exercises:2017_uzh_cmest:defects_in_graphene

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exercises:2017_uzh_cmest:defects_in_graphene [2017/10/31 18:38] – [Analyzing defects in graphene] tmuellerexercises:2017_uzh_cmest:defects_in_graphene [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 <note tip>When comparing scaled coordinates between papers and code input scripts, always make sure that they use the same coordinate systems and definitions for a unit cell (both real and reciprocal space). For example while many sources (like the [[http://www.sciencedirect.com/science/article/pii/S0927025610002697|paper of Curtarolo, Setyawan]]) assume a 120° degree angle between $a$ and $b$ for a hexagonal cell, you can also define it to be a 60° angle (like the default in CP2K).</note> <note tip>When comparing scaled coordinates between papers and code input scripts, always make sure that they use the same coordinate systems and definitions for a unit cell (both real and reciprocal space). For example while many sources (like the [[http://www.sciencedirect.com/science/article/pii/S0927025610002697|paper of Curtarolo, Setyawan]]) assume a 120° degree angle between $a$ and $b$ for a hexagonal cell, you can also define it to be a 60° angle (like the default in CP2K).</note>
exercises/2017_uzh_cmest/defects_in_graphene.1509475103.txt.gz · Last modified: (external edit)