[Pw_forum] Problem with TiO2 (anatase) band structure

[Sadegh Ghaderzadeh]

Dear QE users
I'm studying the TiO2 anatese (101) surface. I calculated the band
structure, but there were some extra bands in the gap region. I found out
that they are because of free electrons arising from cutting the bulk. So I
tried to passivate the surface with Hydrogen. After passivation, I have
less extra bands, but some bands are still there. How can I solve this
problem? and how can I eliminate these extra bands?
Attached are my bands before and after passivation.

Thanks in advance
Sadegh
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