from ase import Atom, Atoms
from ase.calculators.jacapo import Jacapo
p1 = Atom('C', (2, 2, 2))
p2 = Atom('O', (2 + d, 2, 2))
box = Atoms([p1, p2], cell = (4, 4, 4), pbc = True)
solver = Jacapo('CO.nc', stay_alive = True, nbands = 10, pw = 300, dw = 300)
box.set_calculator(solver)
from ase.optimize import MDMin
dyn = MDMin(box, dt = 0.03)
dyn.run(fmax = 0.05)
$ python co_relaxed_in_the_box.py
MDMin: 0 17:21:14 -591.390068 8.5829
MDMin: 1 17:21:16 -591.450835 7.2344
MDMin: 2 17:21:17 -591.565545 4.0125
MDMin: 3 17:21:19 -591.624244 0.4401
MDMin: 4 17:21:20 -591.592178 2.5258
MDMin: 5 17:21:22 -591.597615 2.3262
MDMin: 6 17:21:23 -591.610491 1.7306
MDMin: 7 17:21:25 -591.622244 0.7778
MDMin: 8 17:21:26 -591.624205 0.4680
MDMin: 9 17:21:27 -591.624355 0.4211
MDMin: 10 17:21:29 -591.624700 0.2920
MDMin: 11 17:21:31 -591.624957 0.1170
MDMin: 12 17:21:32 -591.624945 0.1205
MDMin: 13 17:21:33 -591.624955 0.1187
MDMin: 14 17:21:35 -591.624978 0.0901
MDMin: 15 17:21:37 -591.625002 0.0542
MDMin: 16 17:21:38 -591.625018 0.0349
$
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