exercises:2016_uzh_cmest:calculating_pdos
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| exercises:2016_uzh_cmest:calculating_pdos [2016/10/31 05:57] – tmueller | exercises:2016_uzh_cmest:calculating_pdos [2016/10/31 06:11] – tmueller | ||
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| * Repeat the above calculation for the different multiple cells 3x3x1, 4x4x1, 5x5x1, 6x6x1 and 7x7x1 | * Repeat the above calculation for the different multiple cells 3x3x1, 4x4x1, 5x5x1, 6x6x1 and 7x7x1 | ||
| * Even though you are not required to do any smoothing, create the DOS plots for each simulation. | * Even though you are not required to do any smoothing, create the DOS plots for each simulation. | ||
| - | * 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? Hints: does graphene have a band gap? Compare the plots for 3x3x1 and 5x5x1. |
| + | * .. 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