ATK_W

	ATK_W
ATK_U	DFTBDirectory

Name

ATK_W — Class for representing the ATK_W database.

Synopsis

Namespace: NanoLanguage

ATK_W(
element,
orbitals,
identifier
)

Description

Call method for the ATK_W class

ATK_W Arguments

element

An element in the periodic table to get the the data for.

Type: A PeriodicTable element.

orbitals

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.

Type: A list of strings, e.g. ['1s', '2s', '3p']. Supported orbitals are '1s','2s','2p','3s','3p','4s','3d','4p', '5s','4d','5p','6s','4f','5d','6p','7s','5f','6d','7p'.

identifier

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'). All calculations have been performed with DFT-GGA.PBE.

Type: 'ae' | 'ae-exc' | '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.

Usage Examples

Print the valence $W$ parameters for Iron, calculated from a pseudo-potential, all-electron, and excited 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')

Notes

For more details on the onsite spin splitting, see the section called “Spin polarization”.


ATK_U		DFTBDirectory