[Pw_forum] Band gap hybrid functionals

plgong plgong at theory.issp.ac.cn
Wed Nov 11 12:13:58 CET 2015

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,plgongplgong at theory.issp.ac.cn写道:


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?



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