ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

CHAPTER
SEVEN
DOCUMENTATION FOR MODULES IN
ASE
Quick links:
atom atoms calculators constraints dft
data gui infrared io lattice
md neb optimize parallel phonons
spacegroup structure surface transport thermochemistry
units utils vibrations visualize vtk
See Also:
• Tutorials
• Automatically generated documentation (API)
• Source code
List of all modules:
7.1 The Atoms object
The Atoms object is a collection of atoms. Here is how to define a CO molecule:
from ase import Atoms
d = 1.1
co = Atoms(’CO’, positions=[(0, 0, 0), (0, 0, d)])
Here, the first argument specifies the type of the atoms and we used the positions keywords to specify their
positions. Other possible keywords are: numbers, tags, momenta, masses, magmoms and charges.
Here is how you could make an infinite gold wire with a bond length of 2.9 Å:
from ase import Atoms
d = 2.9
L = 10.0
wire = Atoms(’Au’,
positions=[(0, L / 2, L / 2)],
cell=(d, L, L),
pbc=(1, 0, 0))
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