No subject

point.
I was just confused because the scf calculation does not output a zero gap.
I mean the line "highest occupied, lowest unoccupied level" shows two
different values and I expected them to be equal.
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      <pre wrap="">This was just explained by Mehmet. Check it again
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        <pre wrap="">So, it seems I did not too bad in fact.
But how to experimentally get a zero gap then?
Thanks,

                    Eric.

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--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"
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        <pre wrap="">On 03/09/2011 07:02 AM, Mehmet Topsakal wrote:

Dear Eric,
In addition, if you select 18x18x1 kpoints, your mesh should include both K
and M points.
But for a band-structure calculation, you should arrange a kpoints list
along special directions, such as from GAMMA-to-M-to-K-to-GAMMA, and do a
nscf calculation....


On Wed, Mar 9, 2011 at 11:28 AM, xirainbow <a class="moz-txt-link-rfc2396E" href="mailto:nkxirainbow at gmail.com">&lt;nkxirainbow at gmail.com&gt;</a> wrote:
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Dear Eric:
The occupied and unoccupied bands touch each other only at M point(or K
point, I forget it).
You must include this point in you k-mesh.
Furthermore, if you include spin-orbital coupling, the band gap will be
opened at this point.

On Thu, Mar 10, 2011 at 1:30 AM, Eric Germaneau <a class="moz-txt-link-rfc2396E" href="mailto:germaneau at gucas.ac.cn">&lt;germaneau at gucas.ac.cn&gt;</a>
wrote:
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Dear all,

I'm trying to compute graphene's band gap but get stuck.