Example: Finite nucleus

Download FiniteNucleus.run

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.

#! /bin/sh

# First run: NuclarModel PointCharge

"$ADFBIN/band" <<eor

NuclearModel PointCharge

Efg
End

Atensor
End

Unrestricted
relativistic zora

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

RadialDefaults
   nr 10000
End

UNITS
    length Angstrom
    angle Degree
END

lattice
   30.0 0.0 0.0
End

ATOMS
   Au  0.000000      0.000000      0.000000
End

NumericalQuality Good

BasisDefaults
   BasisType TZ2P
   Core None
End

XC
   gga PBE
END

end input
eor

rm RUNKF
rm Points

# Second run: NuclearModel Gaussian

"$ADFBIN/band" <<eor

NuclearModel Gaussian

Efg
End

Atensor
End

Unrestricted
relativistic zora

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

RadialDefaults
   nr 10000
End

UNITS
    length Angstrom
    angle Degree
END

lattice
   30.0 0.0 0.0
End

ATOMS
   Au  0.000000      0.000000      0.000000
End

NumericalQuality Good

BasisDefaults
   BasisType TZ2P
   Core None
End

XC
   gga PBE
END

end input
eor