[Wien] A basic question about full hybrid functional calculation

[Hu, Wenhao]

Thank you all for the suggestions. I was considering doing a full hybrid functional calculation. Since the corresponding structure optimization is not implemented so far, I may postpone it until I have extra node to try it. 

BTW, as Pablo mentioned in his post, a unrelaxed structure can give a really wrong results. I’m wondering whether the full hybrid function calculation in WIEN2K is valuable or not. Or maybe they can still be used in some certain systems? 

Best,
Wenhao