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. >> >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA.
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