[Wien] Correct band gap value

[Muhammad Sajjad]

It looks same (in shape). I selected lattice type F and applied strain.
Only symmetry operations reduce to 16 from 48 (for bulk Si). Also I kept
the volume constant for every value of strain.

On Thu, Dec 10, 2015 at 11:29 AM, Fecher, Gerhard <fecher at uni-mainz.de>
wrote:

> Did you check how the Brillouin zone looks like in the tetragonal case
> after you applied the strain ?
> Is your k-path that you used for the xmgrace plot the one that you like to
> have to find the correct gap ?
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [
> wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
> sajjadpu at gmail.com]
> Gesendet: Donnerstag, 10. Dezember 2015 09:19
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Correct band gap value
>
> 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<mailto:
> 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<mailto:
> 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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-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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