[Wien] 3p partial dos for Si
Stefaan Cottenier
Stefaan.Cottenier at fys.kuleuven.be
Thu Apr 27 11:38:26 CEST 2006
> I have a system with 10 inequivalent Si atoms. I have computed the
> 3p partial density of states for each atom (case.int) using tetra.
> The output was written to case.dos1ev. How do I compute the density
> of states of all 3p electrons using the density of 3p states of the
> individual atoms? Do I just sum the 3p DOS over all atoms for a given
> energy? Suggestions would be much appreciated.
Almost. You have to pay attention to the multiplicity. I always
forget, but check in the UG or with a simple unit cell whether or not
the partial DOS is multiplied with the multiplicity or not (I think it
isn't). If that's true, then before summing, multiply with MULT.
Stefaan
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