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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20141005/0ff23107/attachment.html
