element(s):
['C']
AFLOW prototype label:
A_cF16_227_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8232']
model name:
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.125 0.125 0.125]]
spacegroup =  227
cell =  [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:04:46      -69.735203         5.407926
BFGS:    1 16:04:46      -70.539090         5.310748
BFGS:    2 16:04:47      -71.328653         5.218842
BFGS:    3 16:04:47      -72.106720         5.171181
BFGS:    4 16:04:47      -72.890639         5.332909
BFGS:    5 16:04:48      -73.671954         4.358856
BFGS:    6 16:04:48      -73.690331         4.796096
BFGS:    7 16:04:48      -73.869017         0.623212
BFGS:    8 16:04:49      -73.871621         0.051249
BFGS:    9 16:04:49      -73.871639         0.000865
BFGS:   10 16:04:49      -73.871639         0.000001
BFGS:   11 16:04:50      -73.871639         0.000000
BFGS:   12 16:04:50      -73.871639         0.000000
BFGS:   13 16:04:51      -73.871639         0.000000
BFGS:   14 16:04:51      -73.871639         0.000000
BFGS:   15 16:04:52      -73.871639         0.000000
BFGS:   16 16:04:52      -73.871639         0.000000
BFGS:   17 16:04:52      -73.871639         0.000000
BFGS:   18 16:04:53      -73.871639         0.000000
Minimization converged after 18 steps.
Maximum force component: 7.536275139520318e-19 eV/Angstrom
Maximum stress component: 8.240702406272541e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.125 0.125 0.125]
 [0.875 0.375 0.625]
 [0.375 0.625 0.875]
 [0.625 0.875 0.375]
 [0.375 0.875 0.625]
 [0.875 0.625 0.375]
 [0.625 0.375 0.875]
 [0.125 0.625 0.625]
 [0.875 0.875 0.125]
 [0.375 0.125 0.375]
 [0.375 0.375 0.125]
 [0.875 0.125 0.875]
 [0.625 0.125 0.625]
 [0.125 0.875 0.875]
 [0.125 0.375 0.375]
 [0.625 0.625 0.125]]
cellpar =  Cell([[4.906579015333802, 3.179367480774166e-34, 3.824496810849792e-34], [-9.247631718970243e-34, 4.906579015333802, -3.0761628113229013e-18], [-3.3044913518998324e-33, -3.0761628113229017e-18, 4.906579015333802]])
forces =  [[-7.42544756e-19  4.43310302e-20 -6.62194764e-19]
 [ 1.99489636e-19 -1.09442231e-19  2.43820666e-19]
 [-4.58443062e-20 -1.37158595e-19 -1.71875414e-19]
 [-1.27451712e-19 -2.32737909e-19 -8.86620605e-20]
 [-1.16264106e-19 -2.98755536e-20 -2.04243979e-19]
 [ 4.43310302e-20  3.98979272e-19 -6.64965453e-20]
 [-2.77068939e-20  4.43310302e-20 -6.64965453e-20]
 [-6.59057445e-19 -1.86495265e-19 -4.12681197e-19]
 [-1.55158606e-19  4.43310302e-20 -2.31352564e-19]
 [-1.21910333e-19  2.43820666e-19 -8.86620605e-20]
 [ 7.75793029e-20 -1.49617227e-19  3.00619799e-19]
 [ 2.21655151e-20 -8.86620605e-20 -1.10827576e-19]
 [-7.25920620e-19  8.86620605e-20 -5.70762014e-19]
 [-2.61739505e-19 -7.29538210e-20  2.38076356e-19]
 [-3.26941348e-19 -2.29967219e-19  6.64965453e-20]
 [-7.53627514e-19 -1.55158606e-19 -5.09806848e-19]]
stress =  [-8.24070241e-11 -8.24070241e-11 -8.24070241e-11  1.66674628e-27
  2.86326475e-27  5.19031533e-44]
energy per atom =  -4.514085980335469
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0