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, <t...@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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