[Wien] orbital-projected charge

Yundi Quan Wed, 19 Oct 2011 20:22:02 -0700

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

Re: [Wien] orbital-projected charge

Peter Blaha Thu, 20 Oct 2011 09:16:56 +0200

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.

Reference:  https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05099.html