exercises:2016_uzh_cmest:calculating_pdos
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revisionLast revisionBoth sides next revision | ||
exercises:2016_uzh_cmest:calculating_pdos [2016/10/31 06:01] – tmueller | exercises:2016_uzh_cmest:calculating_pdos [2016/11/06 15:08] – tmueller | ||
---|---|---|---|
Line 106: | Line 106: | ||
The columns correspond to the orbitals present in the basis set (hence // | The columns correspond to the orbitals present in the basis set (hence // | ||
+ | |||
+ | 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: | While some of the new options to help with convergence are of numerical nature, [[howto: | ||
Line 113: | Line 115: | ||
* 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 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? |
exercises/2016_uzh_cmest/calculating_pdos.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1