ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
>>> from ase.structure import bulk
>>> a1 = bulk(’Cu’, ’fcc’, a=3.6)
>>> a2 = bulk(’Cu’, ’fcc’, a=3.6, orthorhombic=True)
>>> a3 = bulk(’Cu’, ’fcc’, a=3.6, cubic=True)
>>> a1.cell
array([[ 0. , 1.8, 1.8],
[ 1.8, 0. , 1.8],
[ 1.8, 1.8, 0. ]])
>>> a2.cell
array([[ 2.54558441, 0. , 0. ],
[ 0. , 2.54558441, 0. ],
[ 0. , 0. , 3.6 ]])
>>> a3.cell
array([[ 3.6, 0. , 0. ],
[ 0. , 3.6, 0. ],
[ 0. , 0. , 3.6]])
7.9.2 Nanotubes
ase.structure.nanotube(n, m, length=1, bond=1.42, symbol=’C’, verbose=False)
examples:
>>> from ase.structure import nanotube
>>> cnt1 = nanotube(6, 0, length=4)
>>> cnt2 = nanotube(3, 3, length=6, bond=1.4, symbol=’Si’)
7.9.3 Graphene nanoribbons
ase.structure.graphene_nanoribbon(n, m, type=’zigzag’, saturated=False, C_H=1.09,
C_C=1.42, vacuum=2.5, magnetic=None, initial_mag=1.12,
sheet=False, main_element=’C’,
saturate_element=’H’, vacc=None)
Create a graphene nanoribbon.
Creates a graphene nanoribbon in the x-z plane, with the nanoribbon running along the z axis.
Parameters:
n: int The width of the nanoribbon.
84 Chapter 7. Documentation for modules in ASE