units keywords

Units parameters

units.atom.xyz

Units of the atom coordinates.

type: string

default: 'Bohr'

allowed: 'Angstrom','Bohr'

example: units.atom.xyz = 'Angstrom'

units.domain.latvec

Units of the lattice vectors.

type: string

default: 'Bohr'

allowed: 'Angstrom','Bohr'

example: units.domain.latvec = 'Angstrom'

units.dos.range

Units of the DOS range.

type: string

default: 'Hartree'

allowed: 'Hartree','eV'

example: units.dos.range = 'eV'

units.dos.resolution

Units of the DOS resolution.

type: string

default: 'Hartree'

allowed: 'Hartree','eV'

example: units.dos.resolution = 'eV'

units.energy

Defines the default units of energy in the input file. More specific keywords (e.g. units.dos.range) have precedence over units.energy.

type: string

default: 'Hartree'

allowed: 'Hartree','eV'

example: units.energy = 'Hartree'

units.element.CoulombEnergyU

Units of the keyword element.CoulombEnergyU.

type: string

default: 'Hartree'

allowed: 'Hartree','eV'

example: units.element.CoulombEnergyU = 'Hartree'

units.length

Defines the default units of length in the input file. More specific keywords (e.g. units.atom.xyz) have precedence over units.length.

type: string

default: 'Bohr'

allowed: 'Angstrom','Bohr'

example: units.length = 'Angstrom'

units.kpoint.sigma

Units of the smearing parameter.

type: string

default: 'Hartree'

allowed: 'Hartree','eV'

example: units.kpoint.sigma = 'eV'