Hey, Thanks for the reply. So if I use an 8 atom Si cell, and use fixed occupations with 32 bands, the difference between the highest occupied and lowest unoccupied is my actual band gap? (i.e the one I can compare to PBE and experiment)
Phil On 11 November 2015 at 10:13, Ref Fymz <reff...@gmail.com> wrote: > Hey, > > I've tried searching the forum, and I haven't come across a way to > calculate the band gap in a material using the hybrid functionals. I know > you can't do nscf calculations, but is there any simple way to calculate > the band gap for a material using scf simulations? > > Thanks, > > Phil >
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