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

[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*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20151229/52654136/attachment.html>