units keywords

Units parameters

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'

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'