ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

examples:
m: int The length of the nanoribbon.
type: str The orientation of the ribbon. Must be either ‘zigzag’ or ‘armchair’.
saturated: bool If true, hydrogen atoms are placed along the edge.
C_H: float Carbon-hydrogen bond length. Default: 1.09 Angstrom.
C_C: float Carbon-carbon bond length. Default: 1.42 Angstrom.
vacuum: float Amount of vacuum added to both sides. Default 2.5 Angstrom.
magnetic: bool Make the edges magnetic.
initial_mag: float Magnitude of magnetic moment if magnetic=True.
sheet: bool If true, make an infinite sheet instead of a ribbon.
>>> from ase.structure import graphene_nanoribbon
>>> gnr1 = graphene_nanoribbon(3, 4, type=’armchair’, saturated=True)
>>> gnr2 = graphene_nanoribbon(2, 6, type=’zigzag’, saturated=True,
>>> C_H=1.1, C_C=1.4, vacuum=6.0,
>>> magnetic=True, initial_mag=1.12)
7.9.4 Special points in the Brillouin zone
You can find the psecial points in the Brillouin zone:
>>> from ase.structure import bulk
>>> from ase.dft.kpoints import ibz_points, get_bandpath
>>> si = bulk(’Si’, ’diamond’, a=5.459)
>>> points = ibz_points[’fcc’]
>>> G = points[’Gamma’]
>>> X = points[’X’]
>>> W = points[’W’]
>>> K = points[’K’]
>>> L = points[’L’]
>>> kpts, x, X = get_bandpath([W, L, G, X, W, K], si.cell)
>>> print len(kpts), len(x), len(X)
50 50 6
ASE Manual, Release 3.6.1.2828
7.9. Creating atomic structures 85