[Wien] Correct way of band structure calculations for exact exchange

[Peter Blaha]

It is of course your first choice ! The second does NOT use any orbital
dependent potentials.

Yurko Natanzon schrieb:
> Dear wien2k users,
> Could you guide me what is the correct way of calculating band
> structure for exact exchange/hybrid functionals?
> I've tried the following:
> 1. x lapw1 -band -up -orb
> and
> 2. x lapw1 -band -up
> 
> Of course, the results were completely different. Also, if the second
> variant is correct (it seems so) then when do I use the -orb switch
> for calculation of band structure. Only for LDA+U?
> 

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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