[Wien] enery of px, py, .. orbitals

Peter Blaha pblaha at theochem.tuwien.ac.at
Sun Dec 1 11:00:01 CET 2013

We don't have an atom or a small molecule, but a solid. Thus, one
cannot speek about an "energy of a px orbital". Instead, we have
energy bands and a "px-orbital" can contribute over a wide energy range.

Plot the partial DOS to see the relation "px-character vs. energy".

In the scf file under the header :QTLxxx you can find the "amount" of charge
with a certain character ("px", if meaningful by symmetry, eg. in cubic
cases only "p", because px=p/3 and px=py=pz.

Am 30.11.2013 12:05, schrieb ali ghafari:
> Dear Prof. Blaha and Users
> I have seen at case.scf file (page 42 of UG) we can find out some information about each atom in the structure.
> But how can I find enery of each orbitals of atom in the structure (i.e. px,py,pz, dx2-y2, dz2, ...)
> Best Regards
> Ali
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at

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