element(s):
['C']
AFLOW prototype label:
A_oC16_65_pq
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374']
model name:
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C']
representative atom coordinates =  [[0.18519352 0.16660457 0.        ]
 [0.18446938 0.41082374 0.5       ]]
spacegroup =  65
cell =  [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:39:55     -132.444920         8.256872
BFGS:    1 09:39:55     -133.938994         8.297946
BFGS:    2 09:39:55     -135.188551         8.717479
BFGS:    3 09:39:55     -136.731681         3.371083
BFGS:    4 09:39:55     -137.143150         1.189291
BFGS:    5 09:39:55     -137.616825         2.790789
BFGS:    6 09:39:55     -137.375438         6.079133
BFGS:    7 09:39:55     -138.108477         2.164044
BFGS:    8 09:39:56     -138.135003         1.643182
BFGS:    9 09:39:56     -138.149774         1.891246
BFGS:   10 09:39:56     -138.167434         0.794875
BFGS:   11 09:39:56     -138.175243         0.470808
BFGS:   12 09:39:56     -138.181920         0.297961
BFGS:   13 09:39:56     -138.196126         0.356778
BFGS:   14 09:39:56     -138.200002         0.325085
BFGS:   15 09:39:56     -138.202488         0.290873
BFGS:   16 09:39:56     -138.205653         0.312385
BFGS:   17 09:39:56     -138.211482         0.312394
BFGS:   18 09:39:57     -138.216056         0.203316
BFGS:   19 09:39:57     -138.217693         0.069614
BFGS:   20 09:39:57     -138.217920         0.013468
BFGS:   21 09:39:57     -138.217930         0.010874
BFGS:   22 09:39:57     -138.217933         0.011489
BFGS:   23 09:39:57     -138.217947         0.011675
BFGS:   24 09:39:57     -138.217965         0.009675
BFGS:   25 09:39:57     -138.217984         0.006379
BFGS:   26 09:39:57     -138.217991         0.002450
BFGS:   27 09:39:57     -138.217991         0.000343
BFGS:   28 09:39:58     -138.217992         0.000034
BFGS:   29 09:39:58     -138.217992         0.000003
BFGS:   30 09:39:58     -138.217992         0.000000
BFGS:   31 09:39:58     -138.217992         0.000000
BFGS:   32 09:39:59     -138.217992         0.000000
Minimization converged after 32 steps.
Maximum force component: 5.563963624017467e-09 eV/Angstrom
Maximum stress component: 8.138983736231436e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[1.83933017e-01 1.67311143e-01 5.42461145e-35]
 [8.16066983e-01 8.32688857e-01 2.26126544e-35]
 [8.16066983e-01 1.67311143e-01 5.36688344e-36]
 [1.83933017e-01 8.32688857e-01 0.00000000e+00]
 [6.83933017e-01 6.67311143e-01 2.33306243e-35]
 [3.16066983e-01 3.32688857e-01 2.12676482e-35]
 [3.16066983e-01 6.67311143e-01 0.00000000e+00]
 [6.83933017e-01 3.32688857e-01 0.00000000e+00]
 [1.86688820e-01 4.10933933e-01 5.00000000e-01]
 [8.13311180e-01 5.89066067e-01 5.00000000e-01]
 [8.13311180e-01 4.10933933e-01 5.00000000e-01]
 [1.86688820e-01 5.89066067e-01 5.00000000e-01]
 [6.86688820e-01 9.10933933e-01 5.00000000e-01]
 [3.13311180e-01 8.90660672e-02 5.00000000e-01]
 [3.13311180e-01 9.10933933e-01 5.00000000e-01]
 [6.86688820e-01 8.90660672e-02 5.00000000e-01]]
cellpar =  Cell([[4.270797954782777, -1.862460672032597e-37, 0.0], [-9.395352342189158e-36, 8.913180589948675, 0.0], [0.0, 0.0, 2.5863934098475307]])
forces =  [[-3.34338288e-09  5.56396362e-09  0.00000000e+00]
 [ 3.34338288e-09 -5.56396362e-09  0.00000000e+00]
 [ 3.34338288e-09  5.56396362e-09  0.00000000e+00]
 [-3.34338288e-09 -5.56396362e-09  0.00000000e+00]
 [-3.34338288e-09  5.56396362e-09  0.00000000e+00]
 [ 3.34338288e-09 -5.56396362e-09  6.37595202e-32]
 [ 3.34338288e-09  5.56396362e-09 -3.18797601e-32]
 [-3.34338288e-09 -5.56396362e-09  0.00000000e+00]
 [ 2.98960963e-09 -4.52352965e-09 -6.37595202e-32]
 [-2.98960963e-09  4.52352965e-09  6.37595202e-32]
 [-2.98960963e-09 -4.52352965e-09  6.37595202e-32]
 [ 2.98960963e-09  4.52352965e-09  6.37595202e-32]
 [ 2.98960963e-09 -4.52352965e-09 -1.27519040e-31]
 [-2.98960963e-09  4.52352965e-09  4.78196402e-32]
 [-2.98960963e-09 -4.52352965e-09 -3.18797601e-32]
 [ 2.98960963e-09  4.52352965e-09  1.27519040e-31]]
stress =  [-5.85372433e-10 -7.19040051e-10 -8.13898374e-10  0.00000000e+00
  0.00000000e+00 -1.03616449e-32]
energy per atom =  -8.535733022085369
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0