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 11:34:39      -46.562276        37.457807
BFGS:    1 11:34:39      -34.463236        68.234947
BFGS:    2 11:34:39      -47.363521        20.675727
BFGS:    3 11:34:39      -47.481252        23.137649
BFGS:    4 11:34:40      -48.030862         3.446244
BFGS:    5 11:34:40      -48.046364         0.512816
BFGS:    6 11:34:40      -48.046777         0.044741
BFGS:    7 11:34:40      -48.046858         0.057396
BFGS:    8 11:34:40      -48.049454         0.816337
BFGS:    9 11:34:40      -48.053602         1.376201
BFGS:   10 11:34:40      -48.058032         1.572265
BFGS:   11 11:34:40      -48.062599         1.567343
BFGS:   12 11:34:40      -48.067028         1.414665
BFGS:   13 11:34:40      -48.070986         1.138427
BFGS:   14 11:34:40      -48.074084         0.747600
BFGS:   15 11:34:40      -48.075832         0.244146
BFGS:   16 11:34:40      -48.076006         0.073021
BFGS:   17 11:34:40      -48.076020         0.016367
BFGS:   18 11:34:40      -48.076022         0.012633
BFGS:   19 11:34:40      -48.076081         0.113730
BFGS:   20 11:34:40      -48.076143         0.209930
BFGS:   21 11:34:40      -48.076240         0.319313
BFGS:   22 11:34:40      -48.076321         0.347318
BFGS:   23 11:34:40      -48.076424         0.312385
BFGS:   24 11:34:40      -48.076581         0.212974
BFGS:   25 11:34:40      -48.076797         0.062103
BFGS:   26 11:34:40      -48.076993         0.046794
BFGS:   27 11:34:40      -48.077100         0.045090
BFGS:   28 11:34:40      -48.077121         0.008581
BFGS:   29 11:34:40      -48.077122         0.000808
BFGS:   30 11:34:40      -48.077122         0.000132
BFGS:   31 11:34:40      -48.077122         0.000038
BFGS:   32 11:34:40      -48.077122         0.000000
BFGS:   33 11:34:40      -48.077122         0.000000
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