Hi, In 2x2x2 cell, the band folding effects in a Brillouin Zone plays a role on the arrangement of band structure due to increased cell sizes...this may give clue to explain the absent of gap in 2x2x2 cell....
venkatesh. On Sat, Sep 7, 2013 at 6:58 PM, Huang Bing <[email protected]> wrote: > Hi, > I'm using Siesta to calculate band structure of bulk gold. It's expected > to find one relative band gap (in which fermi level lies. PS: this gap > supports an occupied Shockley surface state) along GL line (corresponding > to [111] direction) in reciprocal space. I did find one when setting the > cell size to 1x1x1 (primitive cell containing only one atom), but failed > when setting cell size to 2x2x2 (primitive cell containing 8 atoms), see > the attachment for detail. I don't quite understand why the relative gap > vanish near fermi level, one consequence of which seems to be the > disappearance of the previously-mentioned Shockley surface state. Can > anyone explain this? > -- Ch. Venkatesh, C/o. Prof. V. Srinivas, Department of Physics & Meteorology, IIT Kharagpur. ph: +919445909693
