vasp like method was giving some n+q error. DOn't know if that has been fixed in 5.2.1. But to calculate bandgap you can add enough conduction bands and use occupations='fixed' that gives you highest occupied and lowest unoccupied level in the out file.
On Wed, Nov 11, 2015 at 4:43 PM, plgong <[email protected]> wrote: > you can obtained band structure using hse method, but > first you must modify your K_points in your inputfile like > the method using vasp! > > 在2015-11-11 18:13:41，[email protected]写道： > > 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 > > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- -- Dhirendra
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
