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, <t...@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, <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. >> >> > _______________________________________________ > 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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