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Dear Stefano,<br>
I suspect it was a rhetorical question, <span
class="Apple-style-span" style="border-collapse: separate; color:
rgb(0, 0, 0); font-family: Arial; font-style: normal;
font-variant: normal; font-weight: normal; letter-spacing: normal;
line-height: normal; orphans: 2; text-align: auto; text-indent:
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word-spacing: 0px; -webkit-border-horizontal-spacing: 0px;
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font-size: medium; "><span class="Apple-style-span"
style="font-family: Tahoma, Verdana, 'Lucida Sans Unicode',
sans-serif; font-size: 13px; "></span></span>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?<br>
<br>
Sincerely,<br>
Yura<br>
Uni-Bielefeld, Germany<br>
<br>
<br>
>Dear Yura,<br>
><br>
>isn't the gap zero for a metal (by definition)?<br>
><br>
>SB<br>
><br>
>On Dec 6, 2012, at 2:08 PM, Yury Vishnevskiy wrote:<br>
><br>
> Dear QE developers and users,<br>
> I am calculating a metallic-like system with gaussian smearing
and want <br>
> to estimate the band gap. Now I've faced the problem that my
highest <br>
> formally occupied band is in fact not uniformly occupied. It is
occupied <br>
> in its minimums on my plot but in the maximum (which is the
formal place <br>
> of band gap) the occupation number is 0.0. What would be the
most <br>
> scientifically grounded way to calculate the band gap in my
case?<br>
> <br>
> Sincerely,<br>
> Yura Vishnevskiy<br>
> Uni-Bielefeld, Germany<br>
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