Example: Bader analysis
***********************

"Download Li2O_Bader.run"

   #! /bin/sh

   # To get the Quantum Theory of Atoms In Molecules and Crystals (QT-AIMAC)
   # analysis use the GridBasedAIM block key.

   # The grid-based AIM method is very fast, but a bit inaccurate. Hence, on has to
   # make sure that the results are converged w.r.t. the real-space integration
   # grid.

   $AMSBIN/ams <<eor

   Task SinglePoint

   System
      Lattice [Bohr]
         0.0   4.365 4.365
         4.365 0.0   4.365
         4.365 4.365 0.0
      end

      Atoms [Bohr]
         O   0.0     0.0      0.0
         Li  2.1825  2.1825   2.1825
         Li  6.5475  2.1825   2.1825
      end
   End

   Engine Band
      Title Li2O bulk (fluorite structure)

      KSpace 
         Symmetric KInteg=3
      End

      IntegrationMethod Voronoi

      Integration
         Accint 4
         accsph 6
         accpyr 6
      end

      GridBasedAIM
         Enabled Yes
      End

      Dependency basis=1e-9 fit=1e-8

      DIIS
         dimix 0.2
         ncycledamp 0
      end

      scf
         mixing 0.4
      end

      xc
         gga scf bp86
      end

      Basis
         Type TZ2P
         Core small
      end
      
      Relativity Level=None
   EndEngine 
   eor
