element(s):
['Br']
AFLOW prototype label:
A_tI2_139_a
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.8668', '2.5559509']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Br']
representative atom coordinates = [[0 0 0]]
spacegroup = 139
cell = [[2.8668, 0, 0], [0, 2.8668, 0], [0, 0, 7.3274]]
=========================================
Step Time Energy fmax
BFGS: 0 16:17:06 -6.710582 7.352451
BFGS: 1 16:17:06 -7.553311 8.172474
BFGS: 2 16:17:06 -8.482399 8.930412
BFGS: 3 16:17:06 -9.493924 9.592526
BFGS: 4 16:17:06 -10.570951 9.830776
BFGS: 5 16:17:06 -11.679264 9.378603
BFGS: 6 16:17:06 -12.767841 7.657401
BFGS: 7 16:17:06 -13.644325 7.552725
BFGS: 8 16:17:06 -14.217736 8.850358
BFGS: 9 16:17:06 -14.711917 10.280673
BFGS: 10 16:17:06 -15.201851 11.918967
BFGS: 11 16:17:06 -15.687573 13.851652
BFGS: 12 16:17:06 -16.405447 15.765659
BFGS: 13 16:17:06 -17.322083 17.795788
BFGS: 14 16:17:06 -18.290793 19.313350
BFGS: 15 16:17:06 -19.342868 22.010492
BFGS: 16 16:17:06 -20.531986 24.834630
BFGS: 17 16:17:06 -21.867348 27.730267
BFGS: 18 16:17:06 -23.347126 30.593923
BFGS: 19 16:17:07 -24.963204 33.072715
BFGS: 20 16:17:07 -26.682187 34.640661
BFGS: 21 16:17:07 -28.441579 34.678287
BFGS: 22 16:17:07 -30.131490 31.740511
BFGS: 23 16:17:07 -31.547264 23.821728
BFGS: 24 16:17:08 -32.357320 8.176890
BFGS: 25 16:17:08 -32.556209 6.657248
BFGS: 26 16:17:08 -32.662676 6.111581
BFGS: 27 16:17:08 -32.725144 5.149482
BFGS: 28 16:17:08 -32.803820 2.104494
BFGS: 29 16:17:08 -32.810395 0.460549
BFGS: 30 16:17:08 -32.810610 0.077297
BFGS: 31 16:17:08 -32.810622 0.007949
BFGS: 32 16:17:08 -32.810623 0.001415
BFGS: 33 16:17:08 -32.810623 0.000162
BFGS: 34 16:17:09 -32.810623 0.000003
BFGS: 35 16:17:09 -32.810623 0.000000
BFGS: 36 16:17:09 -32.810623 0.000000
Minimization converged after 36 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.8767558094158086e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Br', 'Br']
basis = [[0. 0. 0. ]
[0.5 0.5 0.5]]
cellpar = Cell([[2.3338999762008177, -1.6097917436370605e-33, 6.027113789386647e-32], [-3.51972475930626e-33, 2.3338999762008186, 7.80989515091763e-17], [-6.893008928569954e-32, 2.119983819229518e-16, 3.3006329995833754]])
forces = [[0. 0. 0.]
[0. 0. 0.]]
stress = [-2.87675581e-11 -2.87675581e-11 1.98653265e-11 9.35447835e-28
3.20015474e-33 4.09674152e-60]
energy per atom = -16.405311579334473
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_tI2_139_a, while relaxed is A_cF4_225_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.