The input of (initial) atomic positions as Cartesian coordinates can be given with the key ATOMS.
ATOMS
Atom Coords
...
End
Atom
The name of an atom type. It must be the standard one- or two-character symbol for the chemical element: H, He, Li, and so on.
Coords
This specifies the coordinates of the atom. The x, y, z values of the Cartesian coordinates must be given in Angstrom.
