[Wien] A basic question about full hybrid functional calculation

[delamora]

One thing is the relaxation and another is a calculation of electronic properties; the better the functional the better the results.
Pablo
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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
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