OnsiteShifts

class OnsiteShifts

Class for representing the OnsiteShifts databases. This class is not directly exposed, but can be accessed through ATK_U and ATK_W instances.

All calculations have been performed with GGA.PBE.

OnsiteShifts.__call__(element, orbitals, identifier=None)

The call function used for accessing the parameters stored in the database.

Parameters:
  • element (PeriodicTableElement) – An element in the periodic table to get the the data for.
  • orbitals (list of str) – The list of orbitals to obtain the data for. If there is no stored calculated data for the requested orbital, the value 0.0*eV will be returned. Supported orbitals are [‘1s’, ‘2s’, ‘2p’, ‘3s’, ‘3p’, ‘4s’, ‘3d’, ‘4p’, ‘5s’, ‘4d’, ‘5p’, ‘6s’, ‘4f’, ‘5d’, ‘6p’, ‘7s’, ‘5f’, ‘6d’, ‘7p’].
  • identifier ('ae' | 'ae-exc' | 'ncp') – An identifier string for the data base entry. There are all-electron non-relativistic calculations (‘ae’), all-electron with an excited valence configuration (‘ae-exc’), and norm-conserving pseudopotential calculations (‘ncp’).
    Default: For elements up to and including Zn the all electron ‘ae’ database will be used as default, except for the 3d metals Ti, V, Mn, Fe, Co, Ni, for which the all- electron with excited configuration ‘ae-exc’ database will be used. For heavier elements, from Ga and above, the normconserving pseudo-potential ‘ncp’ database will be used, except for Kr, Sr, Xe, Cs and Ba (and the Lanthanoids and Actinoids when supported) for which the ‘ae’ values will be used.
Returns:

The stored data for the given combination of identifier, element and orbitals.

Return type:

PhysicalQuantity of type energy.

ATK_U

This database contains the onsite Hartree shifts.

Print the \(U\) parameters for iron, calculated from a pseudo-potential, all-electron, and excited-state all-electron calculation:

print ATK_U(Iron, ['1s','2s','2p','3s','3p','3d','4s','4p'], 'ncp')
print ATK_U(Iron, ['1s','2s','2p','3s','3p','3d','4s','4p'], 'ae')
print ATK_U(Iron, ['1s','2s','2p','3s','3p','3d','4s','4p'], 'ae-exc')

For more details, see Onsite Hartree shift parameters.

ATK_W

This database contains the onsite spin splitting.

Print the valence \(W\) parameters for iron, calculated from a pseudo-potential, all-electron, and excited-state all-electron calculation:

print ATK_W(Iron, ['3d','4s','4p'], 'ncp')
print ATK_W(Iron, ['3d','4s','4p'], 'ae')
print ATK_W(Iron, ['3d','4s','4p'], 'ae-exc')

For more details, see Spin polarization.