ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
or:
import stuff as st
print st.f(1, 2)
print st.C(1).m(2)
Python will look for stuff.py in these directories:
1. current working directory
2. directories listed in your PYTHONPATH
3. Python’s own system directory (typically /usr/lib/python2.5)
and import the first one found.
6.2 ASE
Most of the tutorials will use the EMT potential, but any other Calculator could be plugged in instead.
6.2.1 Introduction: Nitrogen on copper
This section gives a quick (and incomplete) overview of what ASE can do.
We will calculate the adsorption energy of a nitrogen molecule on a copper surface. This is done by calculating
the total energy for the isolated slab and for the isolated molecule. The adsorbate is then added to the slab and
relaxed, and the total energy for this composite system is calculated. The adsorption energy is obtained as the sum
of the isolated energies minus the energy of the composite system.
Here is a picture of the system after the relaxation:
Please have a look at the following script doc/tutorials/N2Cu.py:
from ase import Atoms
from ase.visualize import view
from ase.calculators.emt import EMT
from ase.constraints import FixAtoms
from ase.optimize import QuasiNewton
from ase.lattice.surface import fcc111,add_adsorbate
h = 1.85
d = 1.10
slab = fcc111(’Cu’, size=(4,4,2), vacuum=10.0)
slab.set_calculator(EMT())
18 Chapter 6. Tutorials