[Wien] Problem with energy band gap

[Peter Blaha]

You need a proper antiferromagnetic structure.

Am 20.04.2016 um 16:03 schrieb ADIL ES-SMAIRI:
> Dear, Dr Blaha CuO is supposed to a semiconductor which have a direct
> band gap but,when I do the calcul  with GGA+U and MBJ the calcul show
> that CuO is a metallic element.how to solve this problem.
> cordially
>
> --
> --------------------------------------------------------------------
> Adil ES-SMAIRI
> PhD Student at university of Sultan Moulay Slimane
> Departement of physic-Beni Mellal
> Tel: +212 673 445 992
> ---------------------------------
>
>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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