[Wien] gap problem in GGA+ U calculation of AFM NiO

[Peter Blaha]

Yes, you miss the   -orb   option in the lapw1 lines.

checkout    the file   :log to see how the scf calculations is done in 
the individual steps.


Am 29.12.2015 um 08:26 schrieb Soumen Bag:
> Dear User and expert,
>
> I am doing GGA+U calculation of AFM NiO. I am using the structure file
> given in SRC and NiO.inorb as mentioned in user guide.
>
>
> my NiO.scf file showing gap around 3.7 ev but when i plot the dos gap is
> showing around 1.3 ev. i used following steps for dos calculation.
> x lapw1 -up
> x lapw1 -dn
> x lapw2 -qtl -up
> x lapw2 -qtl -dn
> x tetra -up
> x tetra -dn
>
> am i missing something?
> any help will be appreciated.
>
> Thanks,
>
> *Soumen Kumar Bag*
> *Physical Science Dept.*
> *IISC*
>
>
>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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