ABINIT Discussion Forums

Hi,

I am doing a density of states and bandstructure calculation of
graphene, graphite, and related structures.

When I have the DOS and bandstructure graphs, I wonder which
lines/peaks belong to pi-orbitals (perpendicular to the carbon plane)
and sigma orbitals (in-plane of the carbons).

Is it possible to extract this from the Abinit output data?

Thanks,
Rob.

Try http://www.abinit.org/documentation/hel ... #pawfatbnd with paw datasets for the band structure,

and

"prtdos 3" for the DOS. By default the latter will not discern different p-based orbitals. For that you need http://www.abinit.org/documentation/hel ... ml#prtdosm which gives m-angular momemtum resolution of the DOS (the m=0 case will probably be the sigma band).

Matthieu