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exercises:2016_uzh_cmest:calculating_pdos

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exercises:2016_uzh_cmest:calculating_pdos [2016/10/31 06:01] – tmuellerexercises:2016_uzh_cmest:calculating_pdos [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 The columns correspond to the orbitals present in the basis set (hence //projected// DOS). Normally you would now do a convolution plot using a gaussian to get a smooth DOS, but instead you can also simply plot it in a scatter or vertical line plot. The columns correspond to the orbitals present in the basis set (hence //projected// DOS). Normally you would now do a convolution plot using a gaussian to get a smooth DOS, but instead you can also simply plot it in a scatter or vertical line plot.
 +
 +Please also note the unit of the energy, it is in $E_h$. When looking at DOS plots you may want to convert it to Electronvolt instead. 
  
 While some of the new options to help with convergence are of numerical nature, [[howto:static_calculation#adding_smearing|the smearing is not]]. While some of the new options to help with convergence are of numerical nature, [[howto:static_calculation#adding_smearing|the smearing is not]].
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   * 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 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?
 +  * Do you now understand why we need smearing?
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