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Hi !

I computed a slab with a single atom ontop of it. I computed lm decomposed DOS and I looked at band-decomposed charge densities.

In particular, I computed the bands corresponding to the dxz and the dyz orbitals of the adsorbate. These two orbitals are however degenerate. What happens is that the two densities are similar.

I did the same with the dxy and the dx²-y² orbitals, which are not degenerate and I found an "expected" shape.

So, what occurs with degenerate orbitals ? How is performed the projection of the density on the different orbitals ?

Thanks...

Hi,

I am also looking at projected LDOS. My question is How did you generate the bond decomposed density?

Thank and best regards.

Hi, pen2kin, please have a look at the manual, chapter "Band decomposed chargedensity " for the parameters you have to set, and how to choose appropriate values: LPARD IBAND,EINT, NBMOD KPUSE, LSEPB . Yes, Admin has replied for this question.