Example: Fixing the Band gap of NiO with GGA+U
**********************************************

"Download NiO_Hubbard.run"

   #! /bin/sh

   # With the UNRESTRICTED keyword we do a spin polarized calculation.

   # With the HubbardU key block we set up the GGA+U calculation. You need to
   # specify per atom type (only two here, Ni, and O) the U and the l-value to
   # which it should be applied.


   $AMSBIN/ams <<eor

   Task SinglePoint 

   System
      Atoms
         Ni 0.0   0.0   0.0
         O  2.085 2.085 2.085
      End

      Lattice
         0.000 2.085 2.085
         2.085 0.000 2.085
         2.085 2.085 0.000
      End
   End

   Engine Band 
      Title NiO GGA+U (Hubbard)

      Unrestricted Yes

      HubbardU
         Enabled True
         PrintOccupations True
         Atom Element=Ni uValue=0.3 lValue=d
      End

      KSpace 
         Symmetric KInteg=3
         Type Symmetric
      End

      Basis
         Type TZP
         Core Large
      End

      XC
         GGA Becke Perdew
      End
      
      Print AtomicChargesDetails
   EndEngine

   eor
