[Pw_forum] Band gap hybrid functionals

[evan]

Dear all

Can you describe in more detail on ‘modify your K_points in your input file like the method using vasp!’ in Q.E. input file, in order to obtain the band structure when performed with HSE functional in scf calculation.

And, how to obtain the band structure along high-symmetry line within HSE calculation.

Regards.

Evan

USC, China


At 2015-11-11 19:13:58, "plgong" <plgong at theory.issp.ac.cn> 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，plgongplgong at theory.issp.ac.cn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



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