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 15:27:21     -122.514293        12.872232
BFGS:    1 15:27:21     -124.117056         8.456436
BFGS:    2 15:27:21     -125.084666         3.537245
BFGS:    3 15:27:22     -125.120870         4.381624
BFGS:    4 15:27:22     -125.484198         3.102069
BFGS:    5 15:27:22     -125.715534         1.244362
BFGS:    6 15:27:22     -125.765039         0.876138
BFGS:    7 15:27:22     -125.785714         0.522211
BFGS:    8 15:27:22     -125.790582         0.272214
BFGS:    9 15:27:23     -125.793127         0.214746
BFGS:   10 15:27:23     -125.794414         0.099988
BFGS:   11 15:27:23     -125.794682         0.036013
BFGS:   12 15:27:23     -125.794746         0.043066
BFGS:   13 15:27:23     -125.794860         0.048904
BFGS:   14 15:27:23     -125.795073         0.073378
BFGS:   15 15:27:24     -125.795373         0.082407
BFGS:   16 15:27:24     -125.795593         0.055717
BFGS:   17 15:27:24     -125.795658         0.015882
BFGS:   18 15:27:24     -125.795664         0.001477
BFGS:   19 15:27:24     -125.795664         0.000122
BFGS:   20 15:27:24     -125.795664         0.000018
BFGS:   21 15:27:25     -125.795664         0.000006
BFGS:   22 15:27:25     -125.795664         0.000001
BFGS:   23 15:27:25     -125.795664         0.000000
BFGS:   24 15:27:25     -125.795664         0.000000
Minimization converged after 24 steps.
Maximum force component: 3.289705713125739e-09 eV/Angstrom
Maximum stress component: 3.230540712344651e-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 =  [[1.63667078e-34 6.90766939e-35 4.68364774e-02]
 [2.83937219e-34 0.00000000e+00 5.46836477e-01]
 [3.48928967e-34 0.00000000e+00 9.53163523e-01]
 [0.00000000e+00 0.00000000e+00 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([[2.558220051572806, 8.788646988363989e-18, -1.6302550540941111e-34], [-1.279110025786403, 2.215483553132786, -3.2607751585271843e-34], [-1.063577826147278e-33, -3.0326998846129077e-33, 16.734801807428095]])
forces =  [[ 5.04519946e-31 -2.91284727e-31  5.04790545e-10]
 [ 4.20433289e-31 -1.45642363e-31  5.04790545e-10]
 [-3.15324967e-31 -3.27695318e-31 -5.04790545e-10]
 [ 1.68173315e-31 -2.91284727e-31 -5.04790545e-10]
 [-2.09074718e-43  2.91284727e-31  3.28970571e-09]
 [ 1.30334319e-30 -2.18463545e-31  3.28970571e-09]
 [ 1.07210489e-30 -6.91801226e-31 -3.28970571e-09]
 [ 2.52259973e-31 -1.45642363e-31 -3.28970571e-09]
 [-3.69132528e-44  5.82569454e-31  5.80873476e-10]
 [-1.06159405e-30  9.10264771e-32  5.80873476e-10]
 [-8.82909906e-31  8.01032999e-31 -5.80873476e-10]
 [ 1.05108322e-30 -7.28211817e-32 -5.80873476e-10]
 [ 9.66996564e-31 -9.46675362e-31  2.37457583e-09]
 [-1.47151651e-30  8.01032999e-31  2.37457583e-09]
 [-9.24953235e-31  7.28211817e-31 -2.37457583e-09]
 [ 1.80786314e-30 -2.18463545e-31 -2.37457583e-09]]
stress =  [ 1.97622642e-10  1.97622642e-10  3.23054071e-10  1.77308729e-33
  4.78169648e-41 -6.21288339e-26]
energy per atom =  -7.764552753082144
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0