[Wien] Correct band gap value

[Muhammad Sajjad]

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.
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