Your condition is normal. The Brillouin zone folding must change the electronic gap.
On Mon, Oct 6, 2014 at 11:15 AM, Juliana Morbec <jmmor...@gmail.com> wrote: > Dear All. > > I have tried to calculate the band gap of Ta3N5. When I use the primitive > cell with 16 atoms I obtain a band gap of 1.68 eV at the Gamma point; > however, when I use the conventional cell with 32 atoms, I find a band gap > of 1.34 eV at the Gamma point. I have already checked the convergence of > both calculations with respect to the energy cutoff and the k-point grid. > > I was wondering if this could be related to the Brillouin zone folding. Do > anyone have any idea why I obtain too different values at the same point? > > I will really appreciate any help in this issue. > > Best wishes, > > Juliana Morbec > ----- > Juliana M. Morbec, Ph.D. > Postdoctoral Researcher > Institute for Molecular Engineering, The University of Chicago > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- ____________________________________ Hui Wang School of physics, Henan University of Science and Technology, Henan, China _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
