# 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`
