[Pw_forum] Best strategy to calculate band gap

[Yura Vishnevskiy]

Dear Stefano,
I suspect it was a rhetorical question, but yes, it must be less or 
equal to zero. In my case the band gap is in any case somewhat larger 
than zero. The object is a semiconductor. When I say "metallic-like", it 
means that QE reports it to be formally like that and I use smearing of 
electrons. By the way, is there a possibility to force QE to calculate 
just band gap number so that I do not need to plot a band structure?

Sincerely,
Yura
Uni-Bielefeld, Germany


 >Dear Yura,
 >
 >isn't the gap zero for a metal (by definition)?
 >
 >SB
 >
 >On Dec 6, 2012, at 2:08 PM, Yury Vishnevskiy wrote:
 >
 > Dear QE developers and users,
 > I am calculating a metallic-like system with gaussian smearing and want
 > to estimate the band gap. Now I've faced the problem that my highest
 > formally occupied band is in fact not uniformly occupied. It is occupied
 > in its minimums on my plot but in the maximum (which is the formal place
 > of band gap) the occupation number is 0.0. What would be the most
 > scientifically grounded way to calculate the band gap in my case?
 >
 > Sincerely,
 > Yura Vishnevskiy
 > Uni-Bielefeld, Germany
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 > Pw_forum at pwscf.org
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