[Wien] Decomposition of total energy

[Peter Blaha]

> Is it easily possible to decompose the total energy into contributions from
> core, semi-core and valence states.
> As I understand, there is a difficult way around. In the case.output1 file, a
> list of eigen-values for the different k-points is provided, where the
> distinction between the semi-core and the valence states become quite obvious.
> Again, the core level energies are provided in the case.scf file. So, its
> possible to pick up each contribution separately. What I am interested to know
> is whether it is readily available in some output file of WIEN.

The sum of eigenvalues (valence + semicore) is printed in the scf file.
The core energies as well.

However, please note that the total energy is NOT at all only this sum of 
eigenvalues, but that potential-density integrals also contribute a lot.

                                      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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