[Wien] HUMO LUMO

[Peter Blaha]

Just to use a proper terminology:

HOMO/LUMO refer to "Molecular orbitals", i.e. to molecules.

Ins solids theHOMO/LUMO is called Valence/Conduction band maximum (VBM/CBM).

You find it either from :BAN or you plot the band structure and identify 
VBM/CBM there.

Am 31.01.2020 um 15:55 schrieb Tran, Fabien:
> The band ranges are given in case.scf (search for :BAN). The third 
> column is the occupancy.
> 
> 
> ------------------------------------------------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of 
> Wahid Kamal <kamal.wahhid at gmail.com>
> *Sent:* Friday, January 31, 2020 3:05 PM
> *To:* Wien at zeus.theochem.tuwien.ac.at
> *Subject:* [Wien] HUMO LUMO
> Dear wien2k users;
> 
> how to find HUMO LUMO using WIEN2k?
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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