[Wien] Electron density plots

[Peter Blaha]

> I see your point, but ALL orbitals will contribute to the density. So it would
> sum up to a single maximum as it is observe for instance in a experimental
> density plot from a X-Ray experiment. Here you clearly get huge maxima at the
> location of the nucleus and there are no features like the ones seen here.
> And as far as I know from my calculations you also get this structure when
> plotting the total density. So in my eyes this is not a sufficient
> explanation why this structured density makes sense....

When you use    x lapw5  (or w2web) you use case.clmval. This file
contains the density of e.g. C 2s and C 2p. Even wen you sum this up, you
will see the high density at the nucleus (from 2s), then a node (not
exactly zero, because the 2p orbital already has some density at this
distance ) and then a "mountain" coming from the maxima of 2s and 2p
densities. This is what you see around C in your plot.

Only when you also sum C 1s contributions (they are in case.clmsum) the
density is monotonously decreasing.


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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