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
$ 

目次へもどる