Example: Finite nucleus¶
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