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_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000
==== 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     -143.194547        4.4990
BFGS:    1 14:18:56     -144.376280        4.2669
BFGS:    2 14:18:57     -145.083397        4.7984
BFGS:    3 14:18:57     -145.775574        4.9789
BFGS:    4 14:18:57     -146.377814        3.9722
BFGS:    5 14:18:57     -146.730290        3.0505
BFGS:    6 14:18:57     -147.062041        3.1109
BFGS:    7 14:18:57     -147.363396        3.3523
BFGS:    8 14:18:57     -147.628237        3.5723
BFGS:    9 14:18:57     -147.851870        3.6991
BFGS:   10 14:18:58     -148.029116        3.6991
BFGS:   11 14:18:58     -148.154840        3.5313
BFGS:   12 14:18:58     -148.225160        3.1252
BFGS:   13 14:18:58     -148.259138        2.8746
BFGS:   14 14:18:58     -148.427383        1.3849
BFGS:   15 14:18:58     -148.523343        1.1972
BFGS:   16 14:18:58     -148.645159        0.7440
BFGS:   17 14:18:58     -148.724698        0.3561
BFGS:   18 14:18:58     -148.754404        0.1462
BFGS:   19 14:18:58     -148.757602        0.0263
BFGS:   20 14:18:58     -148.757858        0.0042
BFGS:   21 14:18:58     -148.757862        0.0019
BFGS:   22 14:18:58     -148.757862        0.0004
BFGS:   23 14:18:58     -148.757862        0.0000
BFGS:   24 14:18:58     -148.757862        0.0000
BFGS:   25 14:18:59     -148.757862        0.0000
BFGS:   26 14:18:59     -148.757862        0.0000
Minimization converged after 26 steps.
Maximum force component: 1.3511035727096234e-09 eV/Angstrom
Maximum stress component: 3.529855952047527e-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 =  [[0.26426514 0.26426514 0.26426514]
 [0.73573486 0.73573486 0.26426514]
 [0.73573486 0.26426514 0.73573486]
 [0.26426514 0.73573486 0.73573486]
 [0.26426514 0.26426514 0.73573486]
 [0.73573486 0.73573486 0.73573486]
 [0.26426514 0.73573486 0.26426514]
 [0.73573486 0.26426514 0.26426514]
 [0.5        0.15740469 0.15740469]
 [0.5        0.84259531 0.15740469]
 [0.5        0.15740469 0.84259531]
 [0.5        0.84259531 0.84259531]
 [0.15740469 0.5        0.15740469]
 [0.15740469 0.5        0.84259531]
 [0.84259531 0.5        0.15740469]
 [0.84259531 0.5        0.84259531]
 [0.15740469 0.15740469 0.5       ]
 [0.84259531 0.15740469 0.5       ]
 [0.15740469 0.84259531 0.5       ]
 [0.84259531 0.84259531 0.5       ]]
cellpar =  Cell([[5.370435923089547, -1.0515777380810046e-32, -7.632531882805191e-34], [-8.481581486186038e-33, 5.370435923089547, -2.111906498549273e-18], [7.508812354274302e-34, -2.1119064985492765e-18, 5.370435923089547]])
forces =  [[-1.39278992e-10 -1.39278992e-10 -1.39278992e-10]
 [ 1.39278992e-10  1.39278992e-10 -1.39278992e-10]
 [ 1.39278992e-10 -1.39278992e-10  1.39278992e-10]
 [-1.39278992e-10  1.39278992e-10  1.39278992e-10]
 [-1.39278992e-10 -1.39278992e-10  1.39278992e-10]
 [ 1.39278992e-10  1.39278992e-10  1.39278992e-10]
 [-1.39278992e-10  1.39278992e-10 -1.39278992e-10]
 [ 1.39278992e-10 -1.39278992e-10 -1.39278992e-10]
 [-1.94490296e-42  1.35110357e-09  1.35110357e-09]
 [ 1.41217565e-30 -1.35110357e-09  1.35110357e-09]
 [-2.82435130e-30  1.35110357e-09 -1.35110357e-09]
 [ 1.41217565e-30 -1.35110357e-09 -1.35110357e-09]
 [ 1.35110357e-09 -5.31317095e-28  1.35110357e-09]
 [ 1.35110357e-09  5.34141447e-28 -1.35110357e-09]
 [-1.35110357e-09 -5.32729271e-28  1.35110357e-09]
 [-1.35110357e-09  5.29904920e-28 -1.35110357e-09]
 [ 1.35110357e-09  1.35110357e-09 -5.30611008e-28]
 [-1.35110357e-09  1.35110357e-09 -5.28492744e-28]
 [ 1.35110357e-09 -1.35110357e-09  5.29904920e-28]
 [-1.35110357e-09 -1.35110357e-09  5.29198832e-28]]
stress =  [ 3.52985595e-11  3.52985595e-11  3.52985595e-11  5.46807232e-30
  4.55858550e-33 -1.19535891e-51]
energy per atom =  -7.340216831216746
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0