[Wien] Isolated Atomic Calculation - Fermi Energy

[Stefaan Cottenier]

> How is it possible that Fermi Energy equals to -0.2181 (as you said 
> this is energy of top highest occupied valence band  i.e. 2p)
> but for 2p orbital I use /-0.34083 (pls. see posts before)./

That -0.34 is your linearization energy (which is input !), not the 
converged energies (output) of the orbitals. Look at the eigenvalues in 
the last iteration of your case.scf to get them.

For optimal accuracy, you might want to continue your calculation with 
the eigenvalues from your last iteration as linearization energies for 
2s and 2p.

> Where can I see a bottom and top energy for each orbitals?

It's a (dummy) free atom, remember. Ideally each 'band' should have zero 
width.

Stefaan


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