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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 15:39:56      -65.065254        14.008392
BFGS:    1 15:39:56      -67.159798        14.083275
BFGS:    2 15:39:56      -69.024796         2.335486
BFGS:    3 15:39:56      -69.002697         2.945582
BFGS:    4 15:39:56      -69.034918         0.648831
BFGS:    5 15:39:56      -69.035771         0.307645
BFGS:    6 15:39:56      -69.035991         0.014241
BFGS:    7 15:39:57      -69.035992         0.000279
BFGS:    8 15:39:57      -69.035992         0.000000
BFGS:    9 15:39:57      -69.035992         0.000000
Minimization converged after 9 steps.
Maximum force component: 3.806345650418315e-30 eV/Angstrom
Maximum stress component: 9.443387321657278e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.00000000e+00 1.86174353e-33 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 0.00000000e+00 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([[3.6188372613216657, -1.9511732626929465e-34, -5.944880710260486e-34], [2.1282292028823243e-34, 3.6188372613216657, -6.169137931074816e-20], [3.659046245911356e-34, -6.169137931074824e-20, 3.6188372613216657]])
forces =  [[-4.75793206e-31  4.75793206e-31 -4.75793206e-31]
 [ 1.90317283e-30  4.75793206e-31  4.75793206e-31]
 [ 1.42737962e-30  3.80634565e-30 -2.37896603e-30]
 [ 4.75793206e-31 -2.37896603e-30  4.05549311e-50]
 [ 4.75793206e-31 -4.75793206e-31  1.42737962e-30]
 [-1.42737962e-30  4.75793206e-31  1.42737962e-30]
 [ 1.90317283e-30 -2.37896603e-30 -9.51586413e-31]
 [-4.75793206e-31  1.90317283e-30  1.90317283e-30]]
stress =  [ 9.44338732e-13  9.44338732e-13  9.44338732e-13  2.39205996e-28
 -1.25493459e-33 -1.45424195e-49]
energy per atom =  -8.521262903938783
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0