Commit 7bcc89c5 authored by Mikkel Strange's avatar Mikkel Strange

smaller example file

parent 13e8554a
......@@ -20,7 +20,7 @@ atoms = FaceCenteredCubic(directions=[[1, 0, 0], [0, 1, 0], [0, 0, 1]],
n = 1
cs = [FixedPlane(a, [0, 0, 1]) for a in range(1)]
#atoms.set_constraint(cs)
atoms.set_constraint(cs)
# Describe the interatomic interactions with the Effective Medium Theory
atoms.set_calculator(EMT())
......@@ -40,7 +40,7 @@ def printenergy(a=atoms): # store a reference to atoms in the definition.
dyn.attach(printenergy, interval=50)
# We also want to save the positions of all atoms after every 100th time step.
traj = Trajectory('moldyn2.traj', 'w', atoms)
traj = Trajectory('moldyn1.traj', 'w', atoms)
dyn.attach(traj.write, interval=50)
# Now run the dynamics
......
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