On Tue, 2014-05-13 at 16:37 +0800, H.Y Geoffrey Tse wrote: > > The calculated bandgap for GGA-PBE is around 0.5-1.0eV so I would > expect the threshold of the graph should be around that value.
your calculated bandgap is reprinted on output. It is much smaller than that. P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
