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.

"$ADFBIN/band" << eor
TITLE Au atom with point charge nucl.

programmer
flioSinglePrecision false
end

relativistic zora

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

RadialDefaults
nr 10000
end

kspace 1

Accuracy 6

integration
  allElectron true
end

Unrestricted

efg
end

atensor
end

UNITS
    length Angstrom
    angle Degree
END

NuclearModel PointCharge

lattice
   30 0 0
end

screening
   rcelx 5
end

ATOMS
   Au    0.000000      0.000000      0.000000
end

CONVERGENCE
Degenerate default
END

DIIS
CLARGE 10
CHUGE 10
DIMIX 0.1
NVCTRX 20
NCYCLEDAMP 0
END

scf
mixing 0.3
end

BasisDefaults
BasisType TZ2P
Core None
End

XC
gga always pbe
END

Dependency basis=1e-8
end input
eor

rm RUNKF
rm Points

"$ADFBIN/band" << eor
TITLE Au atom with finite nucl.

programmer
flioSinglePrecision false
end

relativistic zora

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

RadialDefaults
nr 10000
end

kspace 1

Accuracy 6

integration
  allElectron true
end

Unrestricted

efg
end

atensor
end

UNITS
    length Angstrom
    angle Degree
END

NuclearModel Gaussian

lattice
30 0 0
end

screening
rcelx 5
end

ATOMS
   Au    0.000000      0.000000      0.000000
end

CONVERGENCE
Degenerate default
END

DIIS
CLARGE 10
CHUGE 10
DIMIX 0.1
NVCTRX 20
NCYCLEDAMP 0
END

scf
mixing 0.3
end

BasisDefaults
BasisType TZ2P
Core None
End

XC
gga always pbe
END

Dependency basis=1e-8
end input
eor