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_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000
==== 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 17:47:39      -91.918523        13.056655
BFGS:    1 17:47:39      -93.350279         6.930406
BFGS:    2 17:47:40      -94.108927         2.606205
BFGS:    3 17:47:40      -94.237702         1.833746
BFGS:    4 17:47:40      -94.306234         1.561699
BFGS:    5 17:47:41      -94.345671         0.634530
BFGS:    6 17:47:41      -94.356145         0.300625
BFGS:    7 17:47:41      -94.357501         0.159526
BFGS:    8 17:47:42      -94.358112         0.051654
BFGS:    9 17:47:42      -94.358247         0.046605
BFGS:   10 17:47:43      -94.358403         0.061182
BFGS:   11 17:47:43      -94.358684         0.076566
BFGS:   12 17:47:43      -94.359065         0.093192
BFGS:   13 17:47:43      -94.359349         0.061309
BFGS:   14 17:47:44      -94.359432         0.016111
BFGS:   15 17:47:44      -94.359439         0.001211
BFGS:   16 17:47:44      -94.359439         0.000118
BFGS:   17 17:47:44      -94.359439         0.000015
BFGS:   18 17:47:45      -94.359439         0.000002
BFGS:   19 17:47:45      -94.359439         0.000000
BFGS:   20 17:47:45      -94.359439         0.000000
BFGS:   21 17:47:46      -94.359439         0.000000
Minimization converged after 21 steps.
Maximum force component: 4.5809274668605356e-09 eV/Angstrom
Maximum stress component: 3.5821896559718803e-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 0.00000000e+00 1.87557082e-01]
 [8.66887241e-35 8.71583717e-35 6.87557082e-01]
 [7.12871873e-36 9.02056462e-35 8.12442918e-01]
 [3.97748008e-35 1.01095610e-34 3.12442918e-01]
 [3.33333333e-01 6.66666667e-01 5.20890835e-01]
 [6.66666667e-01 3.33333333e-01 2.08908350e-02]
 [6.66666667e-01 3.33333333e-01 4.79109165e-01]
 [3.33333333e-01 6.66666667e-01 9.79109165e-01]
 [3.33333333e-01 6.66666667e-01 6.45740165e-01]
 [6.66666667e-01 3.33333333e-01 1.45740165e-01]
 [6.66666667e-01 3.33333333e-01 3.54259835e-01]
 [3.33333333e-01 6.66666667e-01 8.54259835e-01]]
cellpar =  Cell([[2.5578137187787147, 2.104964469171235e-18, 1.2692749245937055e-35], [-1.2789068593893573, 2.2151316586107126, 2.394006782597557e-35], [6.265972595237807e-35, 1.8991761313218024e-34, 12.555138931754652]])
forces =  [[ 3.57311533e-31 -3.27643269e-31  4.58092747e-09]
 [-8.82769670e-31  7.28096152e-32  4.58092747e-09]
 [-5.33340009e-31  3.41295071e-31 -4.58092747e-09]
 [ 2.10183255e-31 -7.28096152e-32 -4.58092747e-09]
 [-3.94093603e-33  6.82590143e-33 -3.77044981e-10]
 [-1.26109953e-31  2.18428846e-31 -3.77044981e-10]
 [-6.72586415e-31  5.70288659e-45  3.77044981e-10]
 [-2.31201580e-31  4.00452884e-31  3.77044981e-10]
 [ 3.46802370e-31 -1.82024038e-32 -6.33868912e-10]
 [-2.10183255e-32  1.82024038e-31 -6.33868912e-10]
 [ 3.15274882e-32 -5.46072114e-32  6.33868912e-10]
 [ 2.10183255e-31 -5.09667307e-31  6.33868912e-10]]
stress =  [ 6.41383540e-11  6.41383540e-11  3.58218966e-10 -4.72746276e-33
 -1.26889303e-42  3.45948152e-26]
energy per atom =  -7.76561036368991
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0