element keywords

Atomic descriptors

element.aoLcutoff

Angular momentum cutoff for the atomic orbital basis. By default, the maximal number found in the pseudopotential file is used.

type: scalar

example: element(1).aoLcutoff = 1

element.aoZcutoff

Zeta cutoff for the atomic orbital basis.

type: string

default: 'all'

allowed: 'SZ','DZ','all'

example: element(1).aoZcutoff = 'all'

element.CoulombEnergyU

If functional.includeU (and LCAO.status), RESCU includes the Hubbard interaction in the Hamiltonian and total energy (so-called DFT+U). The empirical value of U for each orbital must be passed via element.CoulombEnergyU, which is a 1xNorb array.

type: array

default: 0

example: element(2).CoulombEnergyU = [0 0 0 4.5 3.2]

element.CoulombEnergyUs

Sets the default value of U for all s-orbitals. Note that element.CoulombEnergyU has precedence over element.CoulombEnergyUd.

type: scalar

default: 0

example: element(2).CoulombEnergyUs = 1

element.CoulombEnergyUp

Sets the default value of U for all p-orbitals. Note that element.CoulombEnergyU has precedence over element.CoulombEnergyUd.

type: scalar

default: 0

example: element(2).CoulombEnergyUp = 2

element.CoulombEnergyUd

Sets the default value of U for all d-orbitals. Note that element.CoulombEnergyU has precedence over element.CoulombEnergyUd.

type: scalar

default: 0

example: element(2).CoulombEnergyUd = 3

element.CoulombEnergyUf

Sets the default value of U for all f-orbitals. Note that element.CoulombEnergyU has precedence over element.CoulombEnergyUd.

type: scalar

default: 0

example: element(2).CoulombEnergyUf = 4

element.magRad

Stands for magnetic radius. The atomic magnetic moment is calculated by integrating the magnetic moment density. The domain of integration is a ball of radius element.magRad in atomic units (Bohr radii).

type: scalar

example: element(3).magRad = 2.9

element.ortho

Determine whether to orthogonalize the atomic orbital basis.

type: scalar

default: false

allowed: true,false

example: element.ortho = true

element.path

Path to a pseudopotential file; the pseudopotential file must be in Nanodcal format.

type: string

default: "$RESCUROOT/PotentialData/(SPECIES)\_DZP.mat"

example: element(2).path = [rescupath,'/PotentialData/As\_DZP.mat']

element.species

Element label; if an xyz file is provided, element.species must correspond to one of the species in the first column of the xyz file.

type: string

example: element(2).species = 'As'

element.valence

To add/remove electrons from the system, one must define elements with altered valence.

type: scalar

default: valence of the isolated atom

example: element(1).valence = 13

element.vnlNcutoff

Number of radial projectors per angular momentum shell; necessary if an optimized norm-conserving Vanderbilt pseudopotential is used.

type: scalar

default: Maximal number found in the pseudopotential file.

example: element(1).vnlNcutoff = 2

element.vnlLcutoff

Angular momentum cutoff for the non-local pseudopotential projectors.

type: scalar

default: Maximal number corresponding to a populated state in the pseudopotential file.

example: element(1).vnlLcutoff = 3