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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
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?
exercises/2016_uzh_cmest/calculating_pdos.txt · Last modified: 2016/11/06 15:08 by tmueller