[Wien] crystal indices and bandstructure route of NiO

[Peter Blaha]

1) In example_structfiles there is a AFM CoO example.
2) checkout eg. our papers (hybrid-DFT) on that
3) of course, in normal GGA the gap is much too small (or metallic).
    Use LDA+U, hybrid-DFT or TB-mBJ potentials to get this right.

Am 15.05.2011 06:33, schrieb bruce.tian:
> Dear all:
>
> I have three questions:
>
> 1.In calculation of AFM A-type NiO how to decide a crystal indice exactly and convinently?
> 2.For AFM NiO which one is the best route in Brillouin zone for plotting a bandstructure?
> 3. In DOS calculation, is the intensity of high energy unoccupied states, such as 5eV above Fermi level, low estimated by DFT?
>
> Thanks for your help beforehand.
>
>
>
>
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                                       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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