[Wien] Isolated Atomic Calculation - Fermi Energy

Konstantin Nefedev nefedev at gate.sinica.edu.tw
Mon Jul 16 10:09:21 CEST 2007


Hi Hong, and all

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).*

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

Regads,
Konstantin
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