Geometric data (atomic positions and lattice vectors) are by default understood to be in atomic units (bohr). Alternatively one may supply data in angstroms by setting the key Units (see below). Internally the program will then convert the input data into a.u.
Units of length and angle Geometric lengths and angles are in units defined by this key.
UNITS
{LENGTH {Angstrom | Bohr}}
{ANGLE {Degree | Radian}}
End
Angstrom and Bohr,
respectively Degree and Radian, are
recognized strings. Each of the subkeys is optional, as is the key
UNITS
itself. Defaults: Bohr for lengths, and Degree for angles.
The position of this key in the input is not important. It always
applies to all
input.
To avoid mistakes one should place UNITS as early as possible in input
(if at
all).
