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 revision | ||
exercises:2016_uzh_cmest:calculating_pdos [2016/10/31 05:24] – tmueller | exercises:2016_uzh_cmest:calculating_pdos [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
---|---|---|---|
Line 57: | Line 57: | ||
# print all projected DOS available: | # print all projected DOS available: | ||
NLUMO -1 | NLUMO -1 | ||
+ | # split the density by quantum number: | ||
COMPONENTS | COMPONENTS | ||
&END | &END | ||
Line 92: | Line 93: | ||
The replication of the unit cell is necessary since the program samples only at he $\Gamma$ point unless instructed otherwise and we will otherwise do get a meaningful sampling of the density of states (e.g. the grid over the Brillouin Zone will be too coarse). Another option (which we will look into in the next exercise) is to sample over k-points instead. | The replication of the unit cell is necessary since the program samples only at he $\Gamma$ point unless instructed otherwise and we will otherwise do get a meaningful sampling of the density of states (e.g. the grid over the Brillouin Zone will be too coarse). Another option (which we will look into in the next exercise) is to sample over k-points instead. | ||
+ | |||
+ | What you will get in addition to the output file is a file named '' | ||
+ | |||
+ | < | ||
+ | | ||
+ | # MO Eigenvalue [a.u.] | ||
+ | d0 | ||
+ | | ||
+ | | ||
+ | [...] | ||
+ | </ | ||
+ | |||
+ | 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: | ||
+ | |||
+ | * 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. | ||
+ | * Do you see why it is necessary to do the unit cell replication? | ||
+ | * .. 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.1477891483.txt.gz · Last modified: 2020/08/21 10:15 (external edit)