[Pw_forum] Best strategy to calculate band gap

[Stefano Baroni]

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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---
Stefano Baroni -  http://stefano.baroni.me, stefanobaroni (skype)
on leave of absence from SISSA, Trieste, presently at the Department of Materials, EPF Lausanne (until March 2013)

I believe in the despotism of human life and happiness against the liberty of money and possessions - John Steinbeck






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