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 09:42:24      -68.443912         8.340918
BFGS:    1 09:42:24      -69.266155         8.128968
BFGS:    2 09:42:24      -70.088397         8.459935
BFGS:    3 09:42:24      -70.576787         3.224174
BFGS:    4 09:42:24      -70.591804         2.465089
BFGS:    5 09:42:24      -70.605639         0.188415
BFGS:    6 09:42:24      -70.606204         0.186062
BFGS:    7 09:42:24      -70.610038         0.688552
BFGS:    8 09:42:24      -70.616351         1.371782
BFGS:    9 09:42:24      -70.623028         1.782905
BFGS:   10 09:42:24      -70.630177         2.075363
BFGS:   11 09:42:24      -70.637677         2.306013
BFGS:   12 09:42:24      -70.645429         2.500176
BFGS:   13 09:42:24      -70.653365         2.670530
BFGS:   14 09:42:24      -70.661439         2.824108
BFGS:   15 09:42:24      -70.669619         2.964825
BFGS:   16 09:42:24      -70.677881         3.095047
BFGS:   17 09:42:24      -70.686209         3.216156
BFGS:   18 09:42:24      -70.694584         3.329080
BFGS:   19 09:42:24      -70.702992         3.434369
BFGS:   20 09:42:25      -70.711417         3.532421
BFGS:   21 09:42:25      -70.719844         3.623433
BFGS:   22 09:42:25      -70.728254         3.707527
BFGS:   23 09:42:25      -70.736632         3.784678
BFGS:   24 09:42:25      -70.744958         3.854806
BFGS:   25 09:42:25      -70.753214         3.917695
BFGS:   26 09:42:25      -70.761381         3.973062
BFGS:   27 09:42:25      -70.769437         4.020473
BFGS:   28 09:42:25      -70.777362         4.059400
BFGS:   29 09:42:25      -70.785136         4.089120
BFGS:   30 09:42:25      -70.792737         4.108750
BFGS:   31 09:42:25      -70.800144         4.117133
BFGS:   32 09:42:25      -70.807340         4.112824
BFGS:   33 09:42:25      -70.814305         4.093934
BFGS:   34 09:42:25      -70.821025         4.058026
BFGS:   35 09:42:25      -70.827488         4.001840
BFGS:   36 09:42:25      -70.833692         3.920970
BFGS:   37 09:42:25      -70.839639         3.809209
BFGS:   38 09:42:25      -70.845348         3.657522
BFGS:   39 09:42:25      -70.850858         3.451888
BFGS:   40 09:42:25      -70.856242         3.168764
BFGS:   41 09:42:25      -70.861633         2.762677
BFGS:   42 09:42:25      -70.867296         2.120043
BFGS:   43 09:42:25      -70.872924         1.032626
BFGS:   44 09:42:25      -70.876124         0.399399
BFGS:   45 09:42:25      -70.878344         0.024223
BFGS:   46 09:42:26      -70.878938         0.088969
BFGS:   47 09:42:26      -70.878971         0.039196
BFGS:   48 09:42:26      -70.878981         0.012754
BFGS:   49 09:42:26      -70.878998         0.042588
BFGS:   50 09:42:26      -70.879021         0.062114
BFGS:   51 09:42:26      -70.879040         0.048340
BFGS:   52 09:42:26      -70.879048         0.015651
BFGS:   53 09:42:26      -70.879050         0.006419
BFGS:   54 09:42:26      -70.879052         0.016011
BFGS:   55 09:42:26      -70.879058         0.033767
BFGS:   56 09:42:26      -70.879068         0.049085
BFGS:   57 09:42:26      -70.879082         0.051064
BFGS:   58 09:42:26      -70.879092         0.029263
BFGS:   59 09:42:26      -70.879094         0.006755
BFGS:   60 09:42:26      -70.879094         0.000363
BFGS:   61 09:42:26      -70.879094         0.000040
BFGS:   62 09:42:26      -70.879094         0.000003
BFGS:   63 09:42:26      -70.879094         0.000000
Minimization converged after 63 steps.
Maximum force component: 3.4871059703274457e-09 eV/Angstrom
Maximum stress component: 7.731293264201024e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[1.04754179e-34 4.16662218e-01 2.50000000e-01]
 [8.04063828e-35 8.33377823e-02 2.50000000e-01]
 [0.00000000e+00 9.16662218e-01 7.50000000e-01]
 [2.72722323e-35 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, -7.715476856517648e-37, 0.0], [-1.830420629161165e-36, 4.349883499567722, 0.0], [0.0, 0.0, 6.477884704341294]])
forces =  [[ 1.46736590e-45 -3.48710597e-09  9.26538026e-10]
 [-1.46736590e-45  3.48710597e-09  9.26538026e-10]
 [ 1.46736590e-45 -3.48710597e-09 -9.26538026e-10]
 [-1.46736590e-45  3.48710597e-09 -9.26538026e-10]
 [ 1.46736590e-45 -3.48710597e-09  9.26538026e-10]
 [-1.46736590e-45  3.48710597e-09  9.26538026e-10]
 [ 1.46736590e-45 -3.48710597e-09 -9.26538026e-10]
 [-1.46736590e-45  3.48710597e-09 -9.26538026e-10]]
stress =  [ 7.73129326e-10 -3.99371089e-10  6.17187932e-10  0.00000000e+00
  0.00000000e+00 -2.25649854e-33]
energy per atom =  -8.756995348162318
===============================================
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.