element(s):
['C']
AFLOW prototype label:
A_hP16_194_e3f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429']
model name:
Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C', 'C']
representative atom coordinates =  [[0.         0.         0.04670751]
 [0.33333333 0.66666667 0.07788125]
 [0.33333333 0.66666667 0.17123739]
 [0.33333333 0.66666667 0.79740429]]
spacegroup =  194
cell =  [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:51:10     -122.514293        12.872232
BFGS:    1 16:51:10     -124.117056         8.456436
BFGS:    2 16:51:10     -125.084666         3.537245
BFGS:    3 16:51:10     -125.120870         4.381624
BFGS:    4 16:51:11     -125.484198         3.102069
BFGS:    5 16:51:11     -125.715534         1.244362
BFGS:    6 16:51:11     -125.765039         0.876138
BFGS:    7 16:51:11     -125.785714         0.522211
BFGS:    8 16:51:11     -125.790582         0.272214
BFGS:    9 16:51:11     -125.793127         0.214746
BFGS:   10 16:51:11     -125.794414         0.099988
BFGS:   11 16:51:12     -125.794682         0.036013
BFGS:   12 16:51:12     -125.794746         0.043066
BFGS:   13 16:51:12     -125.794860         0.048904
BFGS:   14 16:51:12     -125.795073         0.073378
BFGS:   15 16:51:12     -125.795373         0.082407
BFGS:   16 16:51:12     -125.795593         0.055717
BFGS:   17 16:51:12     -125.795658         0.015882
BFGS:   18 16:51:13     -125.795664         0.001477
BFGS:   19 16:51:13     -125.795664         0.000122
BFGS:   20 16:51:13     -125.795664         0.000018
BFGS:   21 16:51:13     -125.795664         0.000006
BFGS:   22 16:51:13     -125.795664         0.000001
BFGS:   23 16:51:13     -125.795664         0.000000
BFGS:   24 16:51:13     -125.795664         0.000000
Minimization converged after 24 steps.
Maximum force component: 3.289439557201996e-09 eV/Angstrom
Maximum stress component: 3.23065268448946e-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 =  [[0.00000000e+00 5.97778303e-35 4.68364774e-02]
 [1.40514750e-35 0.00000000e+00 5.46836477e-01]
 [1.81932985e-34 1.08065993e-34 9.53163523e-01]
 [0.00000000e+00 3.32591707e-34 4.53163523e-01]
 [3.33333333e-01 6.66666667e-01 7.81488276e-02]
 [6.66666667e-01 3.33333333e-01 5.78148828e-01]
 [6.66666667e-01 3.33333333e-01 9.21851172e-01]
 [3.33333333e-01 6.66666667e-01 4.21851172e-01]
 [3.33333333e-01 6.66666667e-01 1.71811522e-01]
 [6.66666667e-01 3.33333333e-01 6.71811522e-01]
 [6.66666667e-01 3.33333333e-01 8.28188478e-01]
 [3.33333333e-01 6.66666667e-01 3.28188478e-01]
 [3.33333333e-01 6.66666667e-01 7.96844097e-01]
 [6.66666667e-01 3.33333333e-01 2.96844097e-01]
 [6.66666667e-01 3.33333333e-01 2.03155903e-01]
 [3.33333333e-01 6.66666667e-01 7.03155903e-01]]
cellpar =  Cell([[2.5582200515728064, 1.2116409275184293e-18, 2.753722059165256e-34], [-1.2791100257864032, 2.2154835531327874, 5.51494582657948e-34], [1.828272229832501e-33, 5.338065004977169e-33, 16.734801807428088]])
forces =  [[ 5.57074107e-31 -6.73595931e-31  5.04527005e-10]
 [ 4.20433289e-32 -7.28211817e-32  5.04527005e-10]
 [ 2.79850908e-31 -1.93431264e-31 -5.04527005e-10]
 [ 4.41454953e-31 -1.82052954e-31 -5.04527005e-10]
 [ 1.68173315e-31 -2.91284727e-31  3.28943956e-09]
 [-3.36346631e-31  1.04926486e-42  3.28943956e-09]
 [-1.68173315e-31  2.91284727e-31 -3.28943956e-09]
 [ 4.20433289e-31 -1.04926482e-42 -3.28943956e-09]
 [ 6.34668134e-44 -5.82569454e-31  5.80837159e-10]
 [ 2.62770805e-31 -4.55132386e-31  5.80837159e-10]
 [ 3.36346631e-31 -1.85275205e-43 -5.80837159e-10]
 [ 3.99411624e-31  4.73337681e-31 -5.80837159e-10]
 [ 8.40866577e-32  1.45642363e-31  2.37460136e-09]
 [-4.20433289e-32  6.55390635e-31  2.37460136e-09]
 [-2.52259973e-31  1.45642363e-31 -2.37460136e-09]
 [ 3.15324967e-32 -6.37185340e-31 -2.37460136e-09]]
stress =  [ 1.97635633e-10  1.97635633e-10  3.23065268e-10 -5.31926171e-33
 -8.21372880e-41 -4.39187199e-26]
energy per atom =  -7.76455275308214
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0