element(s):
['C']
AFLOW prototype label:
A_tI8_139_h
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3798', '0.57333668', '0.81976373']
model name:
Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.81976373 0.81976373 0.        ]]
spacegroup =  139
cell =  [[4.3798, 0, 0], [0, 4.3798, 0], [0, 0, 2.5111]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:29:29      -64.830086         8.852210
BFGS:    1 16:29:29      -66.023997         9.032512
BFGS:    2 16:29:29      -67.079639         9.215465
BFGS:    3 16:29:29      -67.934660         0.835653
BFGS:    4 16:29:29      -67.969077         0.331376
BFGS:    5 16:29:29      -67.973297         1.185963
BFGS:    6 16:29:29      -67.976621         0.431962
BFGS:    7 16:29:29      -67.978225         0.259855
BFGS:    8 16:29:30      -67.984260         0.531719
BFGS:    9 16:29:30      -67.988327         0.549411
BFGS:   10 16:29:30      -67.990233         0.239651
BFGS:   11 16:29:30      -67.990518         0.051668
BFGS:   12 16:29:30      -67.990538         0.003121
BFGS:   13 16:29:30      -67.990538         0.000283
BFGS:   14 16:29:30      -67.990538         0.000025
BFGS:   15 16:29:30      -67.990538         0.000005
BFGS:   16 16:29:30      -67.990538         0.000000
BFGS:   17 16:29:30      -67.990538         0.000000
Minimization converged after 17 steps.
Maximum force component: 8.92275322928413e-12 eV/Angstrom
Maximum stress component: 6.057311083399931e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[8.18927639e-01 8.18927639e-01 1.19050402e-33]
 [1.81072361e-01 1.81072361e-01 1.11609752e-34]
 [1.81072361e-01 8.18927639e-01 5.95252011e-34]
 [8.18927639e-01 1.81072361e-01 3.72032507e-35]
 [3.18927639e-01 3.18927639e-01 5.00000000e-01]
 [6.81072361e-01 6.81072361e-01 5.00000000e-01]
 [6.81072361e-01 3.18927639e-01 5.00000000e-01]
 [3.18927639e-01 6.81072361e-01 5.00000000e-01]]
cellpar =  Cell([[4.4226898206130825, -1.8228300758432423e-36, 1.9036054735039935e-32], [-6.762924392251815e-36, 4.422689820613082, 4.336006031231479e-18], [-8.350537453549854e-33, 2.4842561120790866e-18, 2.5883893330096828]])
forces =  [[-8.92275323e-12 -8.92275323e-12 -8.74786914e-30]
 [ 8.92275323e-12  8.92275323e-12  8.62025170e-30]
 [ 8.92275323e-12 -8.92275323e-12 -8.62025170e-30]
 [-8.92275323e-12  8.92275323e-12  8.87548659e-30]
 [-8.92275323e-12 -8.92275323e-12 -8.81167787e-30]
 [ 8.92275323e-12  8.92275323e-12  8.62025170e-30]
 [ 8.92275323e-12 -8.92275323e-12 -8.62025170e-30]
 [-8.92275323e-12  8.92275323e-12  8.81167787e-30]]
stress =  [ 5.24781206e-11  5.24781206e-11  6.05731108e-11  3.44964055e-27
  2.15344792e-33 -5.83938317e-50]
energy per atom =  -8.324071029677024
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0