element(s):
['C']
AFLOW prototype label:
A_cF8_227_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.5727']
model name:
Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0 0 0]]
spacegroup =  227
cell =  [[3.5727, 0, 0], [0, 3.5727, 0], [0, 0, 3.5727]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:25:46      -65.065254        14.008392
BFGS:    1 15:25:46      -67.159798        14.083275
BFGS:    2 15:25:46      -69.024796         2.335486
BFGS:    3 15:25:46      -69.002697         2.945582
BFGS:    4 15:25:46      -69.034918         0.648831
BFGS:    5 15:25:47      -69.035771         0.307645
BFGS:    6 15:25:47      -69.035991         0.014241
BFGS:    7 15:25:47      -69.035992         0.000279
BFGS:    8 15:25:47      -69.035992         0.000000
BFGS:    9 15:25:47      -69.035992         0.000000
Minimization converged after 9 steps.
Maximum force component: 1.2370623363859526e-29 eV/Angstrom
Maximum stress component: 1.042685213949695e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.00000000e+00 0.00000000e+00 1.56067277e-33]
 [2.18341023e-33 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.49466775e-34]
 [5.00000000e-01 4.45713972e-34 5.00000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]]
cellpar =  Cell([[3.618837261321666, -5.320683380799492e-35, 7.773095002499887e-36], [-1.4199055475755803e-34, 3.618837261321666, -6.238438379375232e-20], [-2.627982741897972e-36, -6.23843837937523e-20, 3.618837261321666]])
forces =  [[ 3.56844905e-30 -4.99582867e-30  8.61220526e-50]
 [-3.09265584e-30  1.66527622e-30 -1.18948302e-30]
 [ 3.56844905e-30 -8.56427771e-30  2.14106943e-30]
 [-2.37896603e-30  4.75793206e-31  1.42737962e-30]
 [ 8.92112262e-30  1.23706234e-29  3.80634565e-30]
 [-4.52003546e-30 -9.27796752e-30  6.78005319e-30]
 [ 9.51586413e-30  9.51586413e-31  2.97370754e-30]
 [-5.23372527e-30  2.37896603e-31  3.09265584e-30]]
stress =  [ 1.04268521e-12  1.04268521e-12  1.04268521e-12 -5.59969117e-30
  6.27467294e-34 -3.24764925e-51]
energy per atom =  -8.521262903938766
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0