element(s):
['C']
AFLOW prototype label:
A_cP20_221_gj
Parameter names:
['a', 'x1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.215', '0.26228631', '0.15146094']
model name:
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C']
representative atom coordinates =  [[0.26228631 0.26228631 0.26228631]
 [0.5        0.15146094 0.15146094]]
spacegroup =  221
cell =  [[5.215, 0, 0], [0, 5.215, 0], [0, 0, 5.215]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:37:43     -157.185198         5.931921
BFGS:    1 16:37:43     -159.256105         4.105701
BFGS:    2 16:37:43     -159.851979         3.988230
BFGS:    3 16:37:43     -160.407846         3.396388
BFGS:    4 16:37:43     -160.874538         2.838383
BFGS:    5 16:37:43     -161.284319         2.499138
BFGS:    6 16:37:43     -161.663088         2.352199
BFGS:    7 16:37:43     -162.004131         1.821720
BFGS:    8 16:37:43     -162.139644         0.758677
BFGS:    9 16:37:43     -162.184697         0.294435
BFGS:   10 16:37:43     -162.198731         0.089600
BFGS:   11 16:37:43     -162.199659         0.093394
BFGS:   12 16:37:43     -162.200937         0.027920
BFGS:   13 16:37:43     -162.200996         0.004724
BFGS:   14 16:37:43     -162.201001         0.000304
BFGS:   15 16:37:44     -162.201001         0.000032
BFGS:   16 16:37:44     -162.201001         0.000001
BFGS:   17 16:37:44     -162.201001         0.000000
BFGS:   18 16:37:44     -162.201001         0.000000
Minimization converged after 18 steps.
Maximum force component: 2.1924735327768071e-10 eV/Angstrom
Maximum stress component: 8.459749263108315e-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', 'C', 'C', 'C', 'C']
basis =  [[0.26787024 0.26787024 0.26787024]
 [0.73212976 0.73212976 0.26787024]
 [0.73212976 0.26787024 0.73212976]
 [0.26787024 0.73212976 0.73212976]
 [0.26787024 0.26787024 0.73212976]
 [0.73212976 0.73212976 0.73212976]
 [0.26787024 0.73212976 0.26787024]
 [0.73212976 0.26787024 0.26787024]
 [0.5        0.15987498 0.15987498]
 [0.5        0.84012502 0.15987498]
 [0.5        0.15987498 0.84012502]
 [0.5        0.84012502 0.84012502]
 [0.15987498 0.5        0.15987498]
 [0.15987498 0.5        0.84012502]
 [0.84012502 0.5        0.15987498]
 [0.84012502 0.5        0.84012502]
 [0.15987498 0.15987498 0.5       ]
 [0.84012502 0.15987498 0.5       ]
 [0.15987498 0.84012502 0.5       ]
 [0.84012502 0.84012502 0.5       ]]
cellpar =  Cell([[5.313676200259473, 3.395760563136091e-32, -6.924804938099928e-33], [2.3556012447277295e-32, 5.313676200259473, 8.494482160883268e-18], [1.1023748125736404e-32, 8.494482160883268e-18, 5.313676200259473]])
forces =  [[-8.17390413e-11 -8.17390413e-11 -8.17390413e-11]
 [ 8.17390413e-11  8.17390413e-11 -8.17390413e-11]
 [ 8.17390413e-11 -8.17390413e-11  8.17390413e-11]
 [-8.17390413e-11  8.17390413e-11  8.17390413e-11]
 [-8.17390413e-11 -8.17390413e-11  8.17390413e-11]
 [ 8.17390413e-11  8.17390413e-11  8.17390413e-11]
 [-8.17390413e-11  8.17390413e-11 -8.17390413e-11]
 [ 8.17390413e-11 -8.17390413e-11 -8.17390413e-11]
 [ 7.85953391e-31 -2.19247353e-10 -2.19247353e-10]
 [ 1.22259416e-30  2.19247353e-10 -2.19247353e-10]
 [-1.57190678e-30 -2.19247353e-10  2.19247353e-10]
 [ 1.42679394e-42  2.19247353e-10  2.19247353e-10]
 [-2.19247353e-10 -3.50097467e-28 -2.19247353e-10]
 [-2.19247353e-10  3.51800366e-28  2.19247353e-10]
 [ 2.19247353e-10 -3.52062351e-28 -2.19247353e-10]
 [ 2.19247353e-10  3.50490444e-28  2.19247353e-10]
 [-2.19247353e-10 -2.19247353e-10 -3.50839757e-28]
 [ 2.19247353e-10 -2.19247353e-10 -3.49551666e-28]
 [-2.19247353e-10  2.19247353e-10  3.49900979e-28]
 [ 2.19247353e-10  2.19247353e-10  3.50490444e-28]]
stress =  [ 8.45974926e-11  8.45974926e-11  8.45974926e-11  1.16075593e-28
 -4.65649360e-33  4.38072162e-52]
energy per atom =  -8.001813989847196
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0