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 16:26:44      -65.065254        14.008392
BFGS:    1 16:26:44      -67.159798        14.083275
BFGS:    2 16:26:44      -69.024796         2.335486
BFGS:    3 16:26:44      -69.002697         2.945582
BFGS:    4 16:26:45      -69.034918         0.648831
BFGS:    5 16:26:45      -69.035771         0.307645
BFGS:    6 16:26:45      -69.035991         0.014241
BFGS:    7 16:26:45      -69.035992         0.000279
BFGS:    8 16:26:45      -69.035992         0.000000
BFGS:    9 16:26:45      -69.035992         0.000000
Minimization converged after 9 steps.
Maximum force component: 3.8063456504183155e-30 eV/Angstrom
Maximum stress component: 1.0456866980200587e-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 2.39761022e-33]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 3.08008312e-33]
 [5.00000000e-01 5.85415366e-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, -1.1368189610053499e-33, 6.196581067154252e-34], [1.1700770239105894e-33, 3.618837261321666, -2.6722463336437844e-19], [2.677181728527109e-34, -2.672246333643787e-19, 3.618837261321666]])
forces =  [[-2.85475924e-30  2.37896603e-30  3.80634565e-30]
 [-2.37896603e-31  1.75669222e-49 -2.37896603e-30]
 [-2.14106943e-30 -2.37896603e-30  2.14106943e-30]
 [ 7.13689809e-31  1.66527622e-30 -1.66527622e-30]
 [ 9.51586413e-31 -2.97370754e-31  1.18948302e-30]
 [-1.18948302e-30  1.18948302e-31 -7.13689809e-31]
 [ 1.42737962e-30  1.18948302e-31  9.51586413e-31]
 [-3.09265584e-30  1.90317283e-30 -1.42737962e-30]]
stress =  [1.04568670e-12 1.04568670e-12 1.04568670e-12 2.48610268e-28
 1.25493459e-33 2.97870638e-49]
energy per atom =  -8.521262903938762
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0