Example: Finite nucleus
***********************

"Download FiniteNucleus.run"

   #! /bin/sh

   # Normally the nucleus is approximated as a point charge. However we can change
   # this to a finite size. Properties that might be affected are EFG, and the
   # A-tensor. For such calculations one needs to crank up the precision and also
   # use a relativistic Hamiltonian.

   # == First run: NuclarModel PointCharge ==

   AMS_JOBNAME=PointCharge $AMSBIN/ams <<eor

   Task SinglePoint

   System
     lattice
        30.0 0.0 0.0
     End

     Atoms
        Au  0.000000      0.000000      0.000000
     End
   End

   Engine Band 
     NuclearModel PointCharge

     Efg
       Enabled True
     End

     Atensor
       Enabled True
     End

     Unrestricted 
     Relativity
       Level Scalar
     End

     PropertiesAtNuclei
       rho
       rho(deformation/scf)
       vxc[rho(fit)]
       rho(fit)
       v(coulomb)
     End

     RadialDefaults
        nr 10000
     End

     NumericalQuality Good

     Basis
        Type TZ2P
        Core None
     End

     XC
        gga PBE
     END
   EndEngine 
   eor

   # == Second run: NuclearModel Gaussian ==

   AMS_JOBNAME=Gaussian $AMSBIN/ams <<eor

   Task SinglePoint

   System
     lattice
        30.0 0.0 0.0
     End

     Atoms
        Au  0.000000      0.000000      0.000000
     End
   End

   Engine Band 
     NuclearModel Gaussian

     Efg
       Enabled True
     End

     Atensor
       Enabled True
     End

     Unrestricted 
     Relativity
       Level Scalar
     End

     PropertiesAtNuclei
       rho
       rho(deformation/scf)
       vxc[rho(fit)]
       rho(fit)
       v(coulomb)
     End

     RadialDefaults
        nr 10000
     End

     NumericalQuality Good

     Basis
        Type TZ2P
        Core None
     End

     XC
        gga PBE
     END
   EndEngine

   eor
