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 14:18:56     -157.185198        5.9319
BFGS:    1 14:18:57     -159.256105        4.1057
BFGS:    2 14:18:57     -159.851979        3.9882
BFGS:    3 14:18:57     -160.407846        3.3964
BFGS:    4 14:18:57     -160.874538        2.8384
BFGS:    5 14:18:57     -161.284319        2.4991
BFGS:    6 14:18:57     -161.663088        2.3522
BFGS:    7 14:18:57     -162.004131        1.8217
BFGS:    8 14:18:57     -162.139644        0.7587
BFGS:    9 14:18:57     -162.184697        0.2944
BFGS:   10 14:18:57     -162.198731        0.0896
BFGS:   11 14:18:57     -162.199659        0.0934
BFGS:   12 14:18:57     -162.200937        0.0279
BFGS:   13 14:18:57     -162.200996        0.0047
BFGS:   14 14:18:58     -162.201001        0.0003
BFGS:   15 14:18:58     -162.201001        0.0000
BFGS:   16 14:18:58     -162.201001        0.0000
BFGS:   17 14:18:58     -162.201001        0.0000
BFGS:   18 14:18:58     -162.201001        0.0000
Minimization converged after 18 steps.
Maximum force component: 2.1957218001573095e-10 eV/Angstrom
Maximum stress component: 8.465394666241991e-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([[5.313676200259475, 2.2841670303492695e-32, 8.228692598517059e-33], [-1.0067697216265177e-33, 5.313676200259475, -5.624747610667941e-18], [-7.568312652698023e-33, -5.624747610667938e-18, 5.313676200259475]])
forces =  [[-8.17574355e-11 -8.17574355e-11 -8.17574355e-11]
 [ 8.17574355e-11  8.17574355e-11 -8.17574355e-11]
 [ 8.17574355e-11 -8.17574355e-11  8.17574355e-11]
 [-8.17574355e-11  8.17574355e-11  8.17574355e-11]
 [-8.17574355e-11 -8.17574355e-11  8.17574355e-11]
 [ 8.17574355e-11  8.17574355e-11  8.17574355e-11]
 [-8.17574355e-11  8.17574355e-11 -8.17574355e-11]
 [ 8.17574355e-11 -8.17574355e-11 -8.17574355e-11]
 [ 1.39725047e-30 -2.19572180e-10 -2.19572180e-10]
 [-2.61984464e-30  2.19572180e-10 -2.19572180e-10]
 [ 1.39725047e-30 -2.19572180e-10  2.19572180e-10]
 [ 2.96915725e-30  2.19572180e-10  2.19572180e-10]
 [-2.19572180e-10  2.32426299e-28 -2.19572180e-10]
 [-2.19572180e-10 -2.33823550e-28  2.19572180e-10]
 [ 2.19572180e-10  2.32513627e-28 -2.19572180e-10]
 [ 2.19572180e-10 -2.34904236e-28  2.19572180e-10]
 [-2.19572180e-10 -2.19572180e-10  2.32426299e-28]
 [ 2.19572180e-10 -2.19572180e-10  2.31029049e-28]
 [-2.19572180e-10  2.19572180e-10 -2.32600956e-28]
 [ 2.19572180e-10  2.19572180e-10 -2.35395457e-28]]
stress =  [ 8.46539467e-11  8.46539467e-11  8.46539467e-11  3.01802009e-30
 -3.72519488e-32 -1.95202572e-49]
energy per atom =  -8.001813989847198
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0