exercises:2016_uzh_cmest:calculating_pdos
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exercises:2016_uzh_cmest:calculating_pdos [2016/10/31 06:01] – tmueller | exercises:2016_uzh_cmest:calculating_pdos [2016/10/31 06:11] – tmueller | ||
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* Do you see why it is necessary to do the unit cell replication? | * Do you see why it is necessary to do the unit cell replication? | ||
* .. 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). | ||
+ | * Create the plots again (remember: now there are two pdos files, one for each kind). What is the clear difference to graphene? |
exercises/2016_uzh_cmest/calculating_pdos.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1