[Wien] orbital-projected charge

[Peter Blaha]

Do you want to "plot" charge densities or just a number, namely the
"total charge inside the muffin-tin sphere"  ?

The latter is already provided in the scf file (:QTLxxx)

Eventually you can also run lapw2 with a specific energy range (-emin XX or -all X Y), so that
you do not get the contributions from eg. semicore states, .....

One with some tricks can also "plot" densities corresponding to s,p or d orbitals only, however,
only inside the atomic spheres (such densities will be discontinous at RMT). I'd argue that
in general this is of limited value. Anyway, the procedure to obtain such a case.clmval file
follows the procedure for "hybrid-DFT for localized electrons" (-eece). In this procedure
a case.clmval file is created, whose density INSIDE the spheres consists ONLY of the selected
s,p,or d orbitals.


Am 20.10.2011 05:22, schrieb Yundi Quan:
> Hi,
> Is it possible to plot orbital-projected charge? For example, the 3s, 3p and 3d of atom 1 form valence bands. I want to know the total charge inside the muffin-tin sphere which
> corresponds to the contribution from 3s, 3p and 3d, i.e. decompose the valence charge into 3s, 3p and 3d charges.
>
> Yundi
>
>
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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