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 16:37:42     -143.194547         4.498999
BFGS:    1 16:37:42     -144.376280         4.266920
BFGS:    2 16:37:42     -145.083397         4.798383
BFGS:    3 16:37:42     -145.775574         4.978941
BFGS:    4 16:37:42     -146.377814         3.972167
BFGS:    5 16:37:42     -146.730290         3.050515
BFGS:    6 16:37:43     -147.062041         3.110899
BFGS:    7 16:37:43     -147.363396         3.352263
BFGS:    8 16:37:43     -147.628237         3.572316
BFGS:    9 16:37:43     -147.851870         3.699135
BFGS:   10 16:37:43     -148.029116         3.699097
BFGS:   11 16:37:43     -148.154840         3.531326
BFGS:   12 16:37:43     -148.225160         3.125153
BFGS:   13 16:37:43     -148.259138         2.874613
BFGS:   14 16:37:43     -148.427383         1.384851
BFGS:   15 16:37:43     -148.523343         1.197176
BFGS:   16 16:37:43     -148.645159         0.744031
BFGS:   17 16:37:43     -148.724698         0.356138
BFGS:   18 16:37:43     -148.754404         0.146210
BFGS:   19 16:37:43     -148.757602         0.026264
BFGS:   20 16:37:43     -148.757858         0.004192
BFGS:   21 16:37:43     -148.757862         0.001916
BFGS:   22 16:37:44     -148.757862         0.000371
BFGS:   23 16:37:44     -148.757862         0.000020
BFGS:   24 16:37:44     -148.757862         0.000001
BFGS:   25 16:37:44     -148.757862         0.000000
BFGS:   26 16:37:44     -148.757862         0.000000
Minimization converged after 26 steps.
Maximum force component: 1.351155213735535e-09 eV/Angstrom
Maximum stress component: 3.530225978556206e-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, 1.5195277889771495e-32, 7.221403708886397e-33], [2.3657390590070947e-32, 5.370435923089547, -7.490207481209414e-19], [-7.227970678842023e-33, -7.490207481209037e-19, 5.370435923089547]])
forces =  [[-1.39281485e-10 -1.39281485e-10 -1.39281485e-10]
 [ 1.39281485e-10  1.39281485e-10 -1.39281485e-10]
 [ 1.39281485e-10 -1.39281485e-10  1.39281485e-10]
 [-1.39281485e-10  1.39281485e-10  1.39281485e-10]
 [-1.39281485e-10 -1.39281485e-10  1.39281485e-10]
 [ 1.39281485e-10  1.39281485e-10  1.39281485e-10]
 [-1.39281485e-10  1.39281485e-10 -1.39281485e-10]
 [ 1.39281485e-10 -1.39281485e-10 -1.39281485e-10]
 [-2.82435130e-30  1.35115521e-09  1.35115521e-09]
 [-7.06087824e-31 -1.35115521e-09  1.35115521e-09]
 [-2.11826347e-30  1.35115521e-09 -1.35115521e-09]
 [ 1.41217565e-30 -1.35115521e-09 -1.35115521e-09]
 [ 1.35115521e-09 -1.91271491e-28  1.35115521e-09]
 [ 1.35115521e-09  1.87034964e-28 -1.35115521e-09]
 [-1.35115521e-09 -1.91271491e-28  1.35115521e-09]
 [-1.35115521e-09  1.89859315e-28 -1.35115521e-09]
 [ 1.35115521e-09  1.35115521e-09 -1.89859315e-28]
 [-1.35115521e-09  1.35115521e-09 -1.88447140e-28]
 [ 1.35115521e-09 -1.35115521e-09  1.87582458e-28]
 [-1.35115521e-09 -1.35115521e-09  1.88447140e-28]]
stress =  [ 3.53022598e-11  3.53022598e-11  3.53022598e-11  2.62208580e-30
 -1.82343420e-32  1.80465281e-51]
energy per atom =  -7.340216831216749
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0