exercises:2016_uzh_cmest:calculating_pdos
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| Both sides previous revisionPrevious revision | Last revisionBoth sides next revision | ||
| exercises:2016_uzh_cmest:calculating_pdos [2016/10/31 06:14] – tmueller | exercises:2016_uzh_cmest:calculating_pdos [2016/11/06 15:08] – 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). | + | * 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? | * 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? | ||
exercises/2016_uzh_cmest/calculating_pdos.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1