example of geometry optimazation

test/examples/go.py

+from __future__ import print_function
+
+from ase.lattice.cubic import FaceCenteredCubic
+from ase.optimize import BFGS
+from ase.io.trajectory import Trajectory
+from ase.constraints  import FixedPlane
+from ase import units
+
+from asap3 import EMT  # Way too slow with ase.EMT !
+#from ase.calculators.emt import EMT
+size = 3
+
+# Set up a crystal
+atoms = FaceCenteredCubic(directions=[[1, 0, 0], [0, 1, 0], [0, 0, 1]],
+                          symbol="Cu",
+                          size=(size, size, size),
+                          pbc=False)
+
+cs = [FixedPlane(a, [0, 0, 1]) for a in range(1)]
+atoms.set_constraint(cs)
+atoms.set_calculator(EMT())
+dyn = BFGS(atoms)
+traj = Trajectory('geo_opt1.traj', 'w', atoms)
+dyn.attach(traj)
+dyn.run(fmax=0.1)