#! /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