Dear Izaak, a few preliminary questions you might find helpful answering before going on:
- have you used a sufficient number of k points? - have you used a sufficiently dense energy grid in the plot? - how is it possible that the curve "without smearing" is more smeared than the one "with smearing"? Check what default values are. - why do you indicate by arrows not the state found in the DOS, but the energy point at which your gaussian (of arbitrary width indeed) looks different from zero? - why not looking at eigenvalues printed by pw.x on output to get the real (computed) numbers? (Yet the DOS plot is helpful to get an overview) Hope this helps. Guido On 05/17/2012 11:43 PM, Izaak Williamson wrote: > Hello all, > > I am trying to calculate the electronic bandgap for wurtzite ZnO using > the attached plot of DoS (E), where the Fermi level is represented by a > vertical > dashed-line and EV represents the valence band maximum. > > My question is, should I use EC1 or EC2 as my conduction band minimum? > If I use EC1, the bandgap is ~0.5eV but if I consider those states at > that point negligible and use EC2 then the bandgap is ~1.5eV. (NOTE: > the experimental bandgap is 3.36eV.) > > Thanks for the help. -- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca via Cozzi 53, 20125 Milano, Italy
