# Open SourceMolecular Dynamics

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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]tmueller [Analyzing defects in graphene] exercises:2017_uzh_cmest:defects_in_graphene [2017/11/02 10:08] (current)tmueller Both sides previous revision Previous revision 2017/11/02 10:08 tmueller 2017/10/31 18:38 tmueller [Analyzing defects in graphene] 2017/10/31 18:37 tmueller created 2017/11/02 10:08 tmueller 2017/10/31 18:38 tmueller [Analyzing defects in graphene] 2017/10/31 18:37 tmueller created Line 80: Line 80: &END FORCE_EVAL &END FORCE_EVAL ​ - The 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).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).
exercises/2017_uzh_cmest/defects_in_graphene.txt · Last modified: 2017/11/02 10:08 by tmueller