Example: Finite nucleus¶

#! /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 $ADFBIN/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 $ADFBIN/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