element(s):
['C', 'O']
AFLOW prototype label:
AB_cP8_198_a_a
Parameter names:
['a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.6402', '0.45400088', '0.57106038']
model name:
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'O']
representative atom coordinates =  [[0.45400088 0.45400088 0.45400088]
 [0.57106038 0.57106038 0.57106038]]
spacegroup =  198
cell =  [[5.6402, 0, 0], [0, 5.6402, 0], [0, 0, 5.6402]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:23:52      -46.562276       37.4578
BFGS:    1 15:23:52      -34.463236       68.2349
BFGS:    2 15:23:52      -47.363521       20.6757
BFGS:    3 15:23:52      -47.481252       23.1376
BFGS:    4 15:23:52      -48.030862        3.4462
BFGS:    5 15:23:52      -48.046364        0.5128
BFGS:    6 15:23:52      -48.046777        0.0447
BFGS:    7 15:23:52      -48.046858        0.0574
BFGS:    8 15:23:52      -48.049454        0.8163
BFGS:    9 15:23:52      -48.053602        1.3762
BFGS:   10 15:23:52      -48.058032        1.5723
BFGS:   11 15:23:52      -48.062599        1.5673
BFGS:   12 15:23:52      -48.067028        1.4147
BFGS:   13 15:23:52      -48.070986        1.1384
BFGS:   14 15:23:52      -48.074084        0.7476
BFGS:   15 15:23:52      -48.075832        0.2441
BFGS:   16 15:23:52      -48.076006        0.0730
BFGS:   17 15:23:52      -48.076020        0.0164
BFGS:   18 15:23:52      -48.076022        0.0126
BFGS:   19 15:23:52      -48.076081        0.1137
BFGS:   20 15:23:52      -48.076143        0.2099
BFGS:   21 15:23:52      -48.076240        0.3193
BFGS:   22 15:23:52      -48.076321        0.3473
BFGS:   23 15:23:52      -48.076424        0.3124
BFGS:   24 15:23:52      -48.076581        0.2130
BFGS:   25 15:23:52      -48.076797        0.0621
BFGS:   26 15:23:52      -48.076993        0.0468
BFGS:   27 15:23:52      -48.077100        0.0451
BFGS:   28 15:23:52      -48.077121        0.0086
BFGS:   29 15:23:52      -48.077122        0.0008
BFGS:   30 15:23:52      -48.077122        0.0001
BFGS:   31 15:23:52      -48.077122        0.0000
BFGS:   32 15:23:52      -48.077122        0.0000
BFGS:   33 15:23:52      -48.077122        0.0000
Minimization converged after 33 steps.
Maximum force component: 1.828550974302165e-09 eV/Angstrom
Maximum stress component: 1.1547318532675317e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O']
basis =  [[0.44470632 0.44470632 0.44470632]
 [0.05529368 0.55529368 0.94470632]
 [0.55529368 0.94470632 0.05529368]
 [0.94470632 0.05529368 0.55529368]
 [0.56604731 0.56604731 0.56604731]
 [0.93395269 0.43395269 0.06604731]
 [0.43395269 0.06604731 0.93395269]
 [0.06604731 0.93395269 0.43395269]]
cellpar =  Cell([5.344617626266308, 5.344617626266308, 5.344617626266308])
forces =  [[-1.82855097e-09 -1.82855097e-09 -1.82855097e-09]
 [ 1.82855097e-09  1.82855097e-09 -1.82855097e-09]
 [ 1.82855097e-09 -1.82855097e-09  1.82855097e-09]
 [-1.82855097e-09  1.82855097e-09  1.82855097e-09]
 [ 1.66983952e-09  1.66983952e-09  1.66983952e-09]
 [-1.66983952e-09 -1.66983952e-09  1.66983952e-09]
 [-1.66983952e-09  1.66983952e-09 -1.66983952e-09]
 [ 1.66983952e-09 -1.66983952e-09 -1.66983952e-09]]
stress =  [1.15473185e-11 1.15473185e-11 1.15473185e-11 0.00000000e+00
 0.00000000e+00 0.00000000e+00]
energy per atom =  -5.901981425846734
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0