[DFTB-Plus-User] px, py, pz PDOS for graphene

[Peter Klaver]

Hello people,

I am a bit unclear about the PDOS files produced in a calculation of graphene. I set

ShellResolved = Yes
OrbitalResolved = Yes

so for p PDOS on C atoms I get output files with two numerical indices, the second with values -1, 0, 1. I assumed the second index to be l_m

However, the DOS values in the files with indices -1 and 1 are nearly the  same, so when I subtract them or add them up to get values for px and py, the values are either twice as big as those reported by others, or the values are all very close to 0. However, the values in the files with indices -1 and 1 appear to already be equal to px and py PDOS?

Others reported PDOS for graphene e.g. at

https://docs.nanoacademic.com/rescu/getting_started/dos/pdos/

When I subtract and add the values in files with indices -1 and 1 the result is as in the first figure below, when I presume files with indices -1, 0, 1 to be px, pz, py, the outcome roughly matches the outcome in the url above, see second figure below. In both figures  below the Dirac cone at the Fermi level is not a sharp tip, due to the broadening I applied.

So do the files with indices -1, 0, 1 contain PDOS data for px, pz, py or for increasing values of l_m? Or is it something else still that I am missing?

Kind regards,
Peter Klaver







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