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

#! /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