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

Question from wien mailing list

 Soumen Bag Mon, 28 Dec 2015 23:26:47 -0800

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*

Reply by  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.