element(s):
['C']
AFLOW prototype label:
A_hP12_194_e2f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971']
model name:
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C']
representative atom coordinates =  [[0.         0.         0.18686753]
 [0.33333333 0.66666667 0.52076763]
 [0.33333333 0.66666667 0.6450971 ]]
spacegroup =  194
cell =  [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:48:16      -97.511716        14.195230
BFGS:    1 16:48:16      -99.626732        14.273773
BFGS:    2 16:48:16     -101.611989        15.034453
BFGS:    3 16:48:16     -103.186123         3.802890
BFGS:    4 16:48:16     -101.692786        11.024265
BFGS:    5 16:48:16     -102.950427         3.762513
BFGS:    6 16:48:16     -102.625515         5.639756
BFGS:    7 16:48:16     -103.167211         5.030033
BFGS:    8 16:48:17     -102.396600         8.376826
BFGS:    9 16:48:17     -103.147358         2.768946
BFGS:   10 16:48:17     -102.543575         5.731110
BFGS:   11 16:48:17     -103.173127         3.985757
BFGS:   12 16:48:17     -102.638978         4.506895
BFGS:   13 16:48:17     -103.205344         3.132061
BFGS:   14 16:48:17     -102.629886         5.439408
BFGS:   15 16:48:17     -103.128318         2.816947
BFGS:   16 16:48:17     -102.676711         3.599543
BFGS:   17 16:48:17     -103.274430         2.725393
BFGS:   18 16:48:18     -102.617971         5.370123
BFGS:   19 16:48:18     -103.089598         2.663484
BFGS:   20 16:48:18     -102.734437         3.121023
BFGS:   21 16:48:18     -103.321910         2.330554
BFGS:   22 16:48:18     -102.599097         5.261930
BFGS:   23 16:48:18     -103.081015         2.712950
BFGS:   24 16:48:18     -102.745439         3.060202
BFGS:   25 16:48:18     -103.325898         2.307394
BFGS:   26 16:48:18     -102.616742         4.871924
BFGS:   27 16:48:18     -103.063058         2.663895
BFGS:   28 16:48:19     -102.769440         2.981910
BFGS:   29 16:48:19     -103.342901         1.975632
BFGS:   30 16:48:19     -102.607589         4.601507
BFGS:   31 16:48:19     -103.067845         2.723787
BFGS:   32 16:48:19     -102.764487         2.966363
BFGS:   33 16:48:19     -103.330533         2.222487
BFGS:   34 16:48:19     -102.633114         4.145316
BFGS:   35 16:48:19     -103.039610         2.583634
BFGS:   36 16:48:19     -102.803244         2.870228
BFGS:   37 16:48:19     -103.360537         1.382346
BFGS:   38 16:48:20     -102.842099         2.061392
BFGS:   39 16:48:20     -103.146145         2.749624
BFGS:   40 16:48:20     -102.693188         3.921431
BFGS:   41 16:48:20     -103.211087         2.714027
BFGS:   42 16:48:20     -102.751303         3.219753
BFGS:   43 16:48:20     -103.060591         2.327214
BFGS:   44 16:48:20     -102.827662         2.973247
BFGS:   45 16:48:20     -103.318888         2.230952
BFGS:   46 16:48:20     -102.729002         2.355997
BFGS:   47 16:48:20     -103.016725         2.165373
BFGS:   48 16:48:21     -102.903217         3.152023
BFGS:   49 16:48:21     -103.362482         1.611246
BFGS:   50 16:48:21     -103.151031         2.834780
BFGS:   51 16:48:21     -103.367619         1.550440
BFGS:   52 16:48:21     -103.330913         2.392423
BFGS:   53 16:48:21     -103.377719         0.443075
BFGS:   54 16:48:21     -103.378759         0.256828
BFGS:   55 16:48:21     -103.379380         0.085869
BFGS:   56 16:48:21     -103.379441         0.075697
BFGS:   57 16:48:21     -103.379471         0.057943
BFGS:   58 16:48:22     -103.379530         0.087213
BFGS:   59 16:48:22     -103.379601         0.099964
BFGS:   60 16:48:22     -103.379659         0.074774
BFGS:   61 16:48:22     -103.379684         0.041305
BFGS:   62 16:48:22     -103.379696         0.046048
BFGS:   63 16:48:22     -103.379711         0.047127
BFGS:   64 16:48:22     -103.379732         0.047781
BFGS:   65 16:48:22     -103.379750         0.030030
BFGS:   66 16:48:22     -103.379756         0.010602
BFGS:   67 16:48:22     -103.379757         0.001442
BFGS:   68 16:48:23     -103.379757         0.000153
BFGS:   69 16:48:23     -103.379757         0.000028
BFGS:   70 16:48:23     -103.379757         0.000006
BFGS:   71 16:48:23     -103.379757         0.000001
BFGS:   72 16:48:23     -103.379757         0.000000
BFGS:   73 16:48:23     -103.379757         0.000000
BFGS:   74 16:48:23     -103.379757         0.000000
Minimization converged after 74 steps.
Maximum force component: 3.994300729123924e-09 eV/Angstrom
Maximum stress component: 5.169514891949876e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.00000000e+00 7.08555852e-33 1.87599735e-01]
 [5.55980971e-33 4.99467868e-34 6.87599735e-01]
 [2.51015039e-33 0.00000000e+00 8.12400265e-01]
 [0.00000000e+00 1.63994600e-33 3.12400265e-01]
 [3.33333333e-01 6.66666667e-01 5.20895704e-01]
 [6.66666667e-01 3.33333333e-01 2.08957042e-02]
 [6.66666667e-01 3.33333333e-01 4.79104296e-01]
 [3.33333333e-01 6.66666667e-01 9.79104296e-01]
 [3.33333333e-01 6.66666667e-01 6.45739908e-01]
 [6.66666667e-01 3.33333333e-01 1.45739908e-01]
 [6.66666667e-01 3.33333333e-01 3.54260092e-01]
 [3.33333333e-01 6.66666667e-01 8.54260092e-01]]
cellpar =  Cell([[2.5571178824031016, -1.2713229445371313e-17, -1.963605878821588e-33], [-1.2785589412015508, 2.2145290466325536, -3.927188465755876e-33], [-9.419844652122411e-33, -2.722834652282414e-32, 12.555056181367998]])
forces =  [[ 1.09265559e-30 -4.36738847e-31  1.03044331e-09]
 [-7.73124053e-43 -2.23473851e-42  1.03044331e-09]
 [-8.40504303e-32  1.45579616e-31 -1.03044331e-09]
 [ 2.52151291e-31 -4.36738847e-31 -1.03044331e-09]
 [-9.66579949e-31  5.09528655e-31  1.26021136e-09]
 [ 5.04302582e-31 -2.91159231e-31  1.26021136e-09]
 [ 9.66579949e-31 -5.09528655e-31 -1.26021136e-09]
 [-5.04302582e-31  2.91159231e-31 -1.26021136e-09]
 [ 4.20252152e-31 -1.45579616e-31  3.99430073e-09]
 [-8.40504303e-31  4.36738847e-31  3.99430073e-09]
 [-5.88353012e-31  4.36738847e-31 -3.99430073e-09]
 [ 7.98479088e-31 -2.18369424e-31 -3.99430073e-09]]
stress =  [-4.70322794e-10 -4.70322794e-10 -5.16951489e-10 -5.91097624e-33
  6.14286559e-33  8.55940665e-26]
energy per atom =  -8.506743726224816
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0