Dear Users Apologize for this simple question. Please guide me: I have used Si bulk for calculating its band gap. I used two approaches for doing it. One with ibrav=2 and working with primitive cell, and the other with ibrav=0 and working with its conventional cell. For primitive I used following high-symmetric points: G: 0.0 0.0 0.0 X: 0.5 0.0 0.5 L: 0.5 0.5 0.5 K: 0.375 0.375 0.75
and for conventional: G: 0.0 0.0 0.0 X: 0.5 0.0 0.0 M: 0.5 0.5 0.0 R: 0.5 0.5 0.5 I got two different band structures.Conventional cell can be supposed as a supercell of its primitive, so, in the case of conventional, I thought I get only folded band structure. I have attached them. Regards David Foster Ph.D. Student of Chemistry -------------- next part -------------- A non-text attachment was scrubbed... Name: conventional_BS.gif Type: image/gif Size: 24964 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140623/ba86d26e/attachment.gif -------------- next part -------------- A non-text attachment was scrubbed... Name: primitive_BS.gif Type: image/gif Size: 25091 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140623/ba86d26e/attachment-0001.gif
