# Open SourceMolecular Dynamics

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exercises:2016_uzh_cmest:calculating_pdos

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 exercises:2016_uzh_cmest:calculating_pdos [2016/10/31 06:14]tmueller exercises:2016_uzh_cmest:calculating_pdos [2016/11/06 15:08] (current)tmueller Both sides previous revision Previous revision 2016/11/06 15:08 tmueller 2016/10/31 06:14 tmueller 2016/10/31 06:11 tmueller 2016/10/31 06:01 tmueller 2016/10/31 05:57 tmueller 2016/10/31 05:45 tmueller 2016/10/31 05:41 tmueller 2016/10/31 05:40 tmueller 2016/10/31 05:24 tmueller 2016/10/30 18:56 tmueller 2016/10/30 18:55 tmueller 2016/10/30 17:49 tmueller 2016/10/30 16:33 tmueller 2016/10/30 16:24 tmueller 2016/10/30 13:11 tmueller created 2016/11/06 15:08 tmueller 2016/10/31 06:14 tmueller 2016/10/31 06:11 tmueller 2016/10/31 06:01 tmueller 2016/10/31 05:57 tmueller 2016/10/31 05:45 tmueller 2016/10/31 05:41 tmueller 2016/10/31 05:40 tmueller 2016/10/31 05:24 tmueller 2016/10/30 18:56 tmueller 2016/10/30 18:55 tmueller 2016/10/30 17:49 tmueller 2016/10/30 16:33 tmueller 2016/10/30 16:24 tmueller 2016/10/30 13:11 tmueller created Line 115: Line 115: * Do you see why it is necessary to do the unit cell replication?​ Hints: does graphene have a band gap? Compare the plots for 3x3x1 and 5x5x1. * Do you see why it is necessary to do the unit cell replication?​ Hints: does graphene have a band gap? Compare the plots for 3x3x1 and 5x5x1. * .. which state ($s$, $p_x$, ..) is mainly responsible for that? * .. which state ($s$, $p_x$, ..) is mainly responsible for that? - * Repeat the calculations for h-BN instead (use the DZVP-MOLOPT-SR-GTH basis set for boron instead of the DZVP-MOLOPT-GTH). + * Repeat the calculations for h-BN instead (use the DZVP-MOLOPT-SR-GTH basis set for boron instead of the DZVP-MOLOPT-GTH ​and change the lattice constant to $2.504 Å$). * Create the plots again (remember: now there are two pdos files, one for each kind). What is the clear difference to graphene? * Create the plots again (remember: now there are two pdos files, one for each kind). What is the clear difference to graphene? * Do you now understand why we need smearing? * Do you now understand why we need smearing?