[Wien] Correct band gap value

[Muhammad Sajjad]

Manually means I opened the band structure in xmgrace then simply clicked
on the CBM and the went to the text editor to read the exact lowest value.
I am simply using Silicon (with 2% strain) and the plot is along W L G X W.

On Thu, Dec 10, 2015 at 10:35 AM, <tran at theochem.tuwien.ac.at> wrote:

> 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.
>>
>>
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-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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