element(s):
['C']
AFLOW prototype label:
A_oC8_67_m
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4679', '1.7318773', '3.3343328', '0.58332715', '0.24954517']
model name:
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.         0.41667285 0.24954517]]
spacegroup =  67
cell =  [[2.4679, 0, 0], [0, 4.2741, 0], [0, 0, 8.2288]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:55:53      -68.443912         8.340918
BFGS:    1 16:55:54      -69.266155         8.128968
BFGS:    2 16:55:54      -70.088397         8.459935
BFGS:    3 16:55:54      -70.576787         3.224174
BFGS:    4 16:55:54      -70.591804         2.465089
BFGS:    5 16:55:54      -70.605639         0.188415
BFGS:    6 16:55:54      -70.606204         0.186062
BFGS:    7 16:55:54      -70.610038         0.688552
BFGS:    8 16:55:54      -70.616351         1.371782
BFGS:    9 16:55:54      -70.623028         1.782905
BFGS:   10 16:55:54      -70.630177         2.075363
BFGS:   11 16:55:54      -70.637677         2.306013
BFGS:   12 16:55:54      -70.645429         2.500176
BFGS:   13 16:55:54      -70.653365         2.670530
BFGS:   14 16:55:54      -70.661439         2.824108
BFGS:   15 16:55:54      -70.669619         2.964825
BFGS:   16 16:55:54      -70.677881         3.095047
BFGS:   17 16:55:54      -70.686209         3.216156
BFGS:   18 16:55:54      -70.694584         3.329080
BFGS:   19 16:55:54      -70.702992         3.434369
BFGS:   20 16:55:55      -70.711417         3.532421
BFGS:   21 16:55:55      -70.719844         3.623433
BFGS:   22 16:55:55      -70.728254         3.707527
BFGS:   23 16:55:55      -70.736632         3.784678
BFGS:   24 16:55:55      -70.744958         3.854806
BFGS:   25 16:55:55      -70.753214         3.917695
BFGS:   26 16:55:55      -70.761381         3.973062
BFGS:   27 16:55:55      -70.769437         4.020473
BFGS:   28 16:55:55      -70.777362         4.059400
BFGS:   29 16:55:55      -70.785136         4.089120
BFGS:   30 16:55:55      -70.792737         4.108750
BFGS:   31 16:55:55      -70.800144         4.117133
BFGS:   32 16:55:55      -70.807340         4.112824
BFGS:   33 16:55:56      -70.814305         4.093934
BFGS:   34 16:55:56      -70.821025         4.058026
BFGS:   35 16:55:56      -70.827488         4.001840
BFGS:   36 16:55:56      -70.833692         3.920970
BFGS:   37 16:55:56      -70.839639         3.809209
BFGS:   38 16:55:56      -70.845348         3.657522
BFGS:   39 16:55:56      -70.850858         3.451888
BFGS:   40 16:55:56      -70.856242         3.168764
BFGS:   41 16:55:57      -70.861633         2.762677
BFGS:   42 16:55:57      -70.867296         2.120043
BFGS:   43 16:55:57      -70.872924         1.032626
BFGS:   44 16:55:57      -70.876124         0.399399
BFGS:   45 16:55:57      -70.878344         0.024223
BFGS:   46 16:55:57      -70.878938         0.088969
BFGS:   47 16:55:57      -70.878971         0.039196
BFGS:   48 16:55:57      -70.878981         0.012754
BFGS:   49 16:55:57      -70.878998         0.042588
BFGS:   50 16:55:58      -70.879021         0.062114
BFGS:   51 16:55:58      -70.879040         0.048340
BFGS:   52 16:55:58      -70.879048         0.015651
BFGS:   53 16:55:58      -70.879050         0.006419
BFGS:   54 16:55:59      -70.879052         0.016011
BFGS:   55 16:55:59      -70.879058         0.033767
BFGS:   56 16:55:59      -70.879068         0.049085
BFGS:   57 16:55:59      -70.879082         0.051064
BFGS:   58 16:55:59      -70.879092         0.029263
BFGS:   59 16:56:00      -70.879094         0.006755
BFGS:   60 16:56:00      -70.879094         0.000363
BFGS:   61 16:56:00      -70.879094         0.000040
BFGS:   62 16:56:00      -70.879094         0.000003
BFGS:   63 16:56:00      -70.879094         0.000000
Minimization converged after 63 steps.
Maximum force component: 3.4870734943074207e-09 eV/Angstrom
Maximum stress component: 7.731548923703869e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.00000000e+00 4.16662218e-01 2.50000000e-01]
 [0.00000000e+00 8.33377823e-02 2.50000000e-01]
 [6.78035550e-33 9.16662218e-01 7.50000000e-01]
 [1.53504605e-34 5.83337782e-01 7.50000000e-01]
 [5.00000000e-01 9.16662218e-01 2.50000000e-01]
 [5.00000000e-01 5.83337782e-01 2.50000000e-01]
 [5.00000000e-01 4.16662218e-01 7.50000000e-01]
 [5.00000000e-01 8.33377823e-02 7.50000000e-01]]
cellpar =  Cell([[2.5115265438765335, -1.1182297236055625e-36, 0.0], [1.1623007317275512e-36, 4.3498834995677225, 0.0], [0.0, 0.0, 6.477884704341292]])
forces =  [[-9.31755546e-46 -3.48707349e-09  9.26538203e-10]
 [ 9.31755546e-46  3.48707349e-09  9.26538203e-10]
 [ 4.95311276e-31 -3.48707349e-09 -9.26538203e-10]
 [ 4.95311276e-31  3.48707349e-09 -9.26538203e-10]
 [-9.31755546e-46 -3.48707349e-09  9.26538203e-10]
 [ 9.31755546e-46  3.48707349e-09  9.26538203e-10]
 [ 4.95311276e-31 -3.48707349e-09 -9.26538203e-10]
 [ 4.95311276e-31  3.48707349e-09 -9.26538203e-10]]
stress =  [ 7.73154892e-10 -3.99346223e-10  6.17187803e-10  0.00000000e+00
  0.00000000e+00 -5.26677671e-46]
energy per atom =  -8.756995348162325
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oC8_67_m, while relaxed is A_oF8_69_g. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.