ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

print B / kJ * 1.0e24, ’GPa’
eos.plot(’Ag-eos.png’)
A quicker way to do this analysis, is to use the gui tool:
$ ag Ag.traj
And then choose Tools → Bulk modulus.
6.2.7 Dissociation
from ase import Atoms
from ase.calculators.emt import EMT
from ase.constraints import FixAtoms
from ase.optimize import QuasiNewton
from ase.io import write
# Find the initial and final states for the reaction.
# Set up a (3 x 3) two layer slab of Ru:
a = 2.70
c = 1.59 * a
sqrt3 = 3. ** .5
bulk = Atoms(’2Cu’, [(0., 0., 0.), (1./3, 1./3, -0.5*c)],
tags=(1, 1),
pbc=(1, 1, 0))
bulk.set_cell([(a, 0, 0),
(a / 2, sqrt3 * a / 2, 0),
(0, 0, 1)])
slab = bulk.repeat((4, 4, 1))
# Initial state.
# Add the molecule:
x = a / 2.
y = a * 3. ** .5 / 6.
ASE Manual, Release 3.6.1.2828
6.2. ASE 31