23 d.set_coordinates_are_optimized(
True)
34 for i
in [0.0, -1.0, +1.0]:
35 for j
in [0.0, -1.0, +1.0]:
36 for k
in [0.0, -1.0, +1.0]:
38 float(i) * S_, float(j) * S_, float(k) * S_))
57 mc.set_return_best(
False)
61 log = open(
"traj.xyz",
"w")
64 for istep
in range(0, 5000):
74 log.write(
"Na %6.3f %6.3f %6.3f\n" % (xyz0[0], xyz0[1], xyz0[2]))
75 log.write(
"Cl %6.3f %6.3f %6.3f\n" % (xyz1[0], xyz1[1], xyz1[2]))