[Wien] Correct band gap value

[tran at theochem.tuwien.ac.at]

What does "manually" mean? If it means band structure plotting, then
probably the VBM and/or CBM is not along the path in the Brillouin zone
that you chose.

F. Tran

On Thu, 10 Dec 2015, Muhammad Sajjad wrote:

> I selected 2000 k-points. grep GAP *.scf gives 0.923 eV while manually I
> found VBM at 0.0 eV and CBM at 1.10023 eV. So which one should be correct?
> 
> On Thu, Dec 10, 2015 at 12:20 AM, <tran at theochem.tuwien.ac.at> wrote:
>       If your k-mesh is not dense enough such that there is no k-point
>       at the VBM and/or CBM or close to, then :GAP will be larger than
>       the band gap from a band structure.
>
>       F. Tran
>
>       On Wed, 9 Dec 2015, Muhammad Sajjad wrote:
>
>             Dear AllDoes the command "grep GAP *.scf" gives
>             correct band gap value? as when I found the bottom
>             of conduction band in xmgrace it is higher. (bottom
>             of CB is
>             read correctly by opening the plot in xmgrace and
>             then read the date by editing in text editor).
>
>             --
>             Kind Regards
>             Muhammad Sajjad 
>             Post Doctoral Fellow
>             KAUST, KSA.
> 
>
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> 
> 
> 
> --
> Kind Regards
> Muhammad Sajjad 
> Post Doctoral Fellow
> KAUST, KSA.
> 
>