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_AnGoddard_2015_BC__SM_389039364091_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     -159.380164         2.578933
BFGS:    1 16:37:42     -159.767532         4.840161
BFGS:    2 16:37:42     -160.463921         4.119469
BFGS:    3 16:37:42     -161.081461         4.084928
BFGS:    4 16:37:42     -161.725995         4.261931
BFGS:    5 16:37:42     -162.347391         4.315600
BFGS:    6 16:37:42     -162.897874         4.337254
BFGS:    7 16:37:42     -163.329614         4.076564
BFGS:    8 16:37:42     -163.644508         3.328433
BFGS:    9 16:37:42     -163.914435         3.496980
BFGS:   10 16:37:42     -164.189212         3.306162
BFGS:   11 16:37:43     -164.382980         2.855350
BFGS:   12 16:37:43     -164.451074         2.331030
BFGS:   13 16:37:43     -164.466320         2.247059
BFGS:   14 16:37:43     -164.693946         1.820215
BFGS:   15 16:37:43     -164.620641         1.960339
BFGS:   16 16:37:43     -164.769956         0.735012
BFGS:   17 16:37:43     -164.826244         0.484148
BFGS:   18 16:37:43     -164.837740         0.268745
BFGS:   19 16:37:43     -164.838890         0.122812
BFGS:   20 16:37:43     -164.839075         0.049195
BFGS:   21 16:37:43     -164.839130         0.002536
BFGS:   22 16:37:43     -164.839131         0.000563
BFGS:   23 16:37:43     -164.839131         0.000037
BFGS:   24 16:37:43     -164.839131         0.000001
BFGS:   25 16:37:43     -164.839131         0.000000
Minimization converged after 25 steps.
Maximum force component: 1.5062162261846645e-09 eV/Angstrom
Maximum stress component: 3.7183458394763575e-10 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 =  [[0.26871941 0.26871941 0.26871941]
 [0.73128059 0.73128059 0.26871941]
 [0.73128059 0.26871941 0.73128059]
 [0.26871941 0.73128059 0.73128059]
 [0.26871941 0.26871941 0.73128059]
 [0.73128059 0.73128059 0.73128059]
 [0.26871941 0.73128059 0.26871941]
 [0.73128059 0.26871941 0.26871941]
 [0.5        0.16078499 0.16078499]
 [0.5        0.83921501 0.16078499]
 [0.5        0.16078499 0.83921501]
 [0.5        0.83921501 0.83921501]
 [0.16078499 0.5        0.16078499]
 [0.16078499 0.5        0.83921501]
 [0.83921501 0.5        0.16078499]
 [0.83921501 0.5        0.83921501]
 [0.16078499 0.16078499 0.5       ]
 [0.83921501 0.16078499 0.5       ]
 [0.16078499 0.83921501 0.5       ]
 [0.83921501 0.83921501 0.5       ]]
cellpar =  Cell([[5.351245120433539, 3.2741786130938307e-32, -7.750666877537304e-33], [2.065890258494465e-32, 5.351245120433539, 1.3367799625511275e-18], [7.726473639094693e-33, 1.336779962551112e-18, 5.351245120433539]])
forces =  [[-1.50621623e-09 -1.50621623e-09 -1.50621623e-09]
 [ 1.50621623e-09  1.50621623e-09 -1.50621623e-09]
 [ 1.50621623e-09 -1.50621623e-09  1.50621623e-09]
 [-1.50621623e-09  1.50621623e-09  1.50621623e-09]
 [-1.50621623e-09 -1.50621623e-09  1.50621623e-09]
 [ 1.50621623e-09  1.50621623e-09  1.50621623e-09]
 [-1.50621623e-09  1.50621623e-09 -1.50621623e-09]
 [ 1.50621623e-09 -1.50621623e-09 -1.50621623e-09]
 [-2.81425871e-30 -7.05253653e-10 -7.05253653e-10]
 [-2.11069403e-30  7.05253653e-10 -7.05253653e-10]
 [ 1.40712936e-30 -7.05253653e-10  7.05253653e-10]
 [ 7.03564678e-31  7.05253653e-10  7.05253653e-10]
 [-7.05253653e-10 -1.78288187e-28 -7.05253653e-10]
 [-7.05253653e-10  1.75473929e-28  7.05253653e-10]
 [ 7.05253653e-10 -1.76177493e-28 -7.05253653e-10]
 [ 7.05253653e-10  1.76177493e-28  7.05253653e-10]
 [-7.05253653e-10 -7.05253653e-10 -1.76881058e-28]
 [ 7.05253653e-10 -7.05253653e-10 -1.77056949e-28]
 [-7.05253653e-10  7.05253653e-10  1.76177493e-28]
 [ 7.05253653e-10  7.05253653e-10  1.76177493e-28]]
stress =  [-3.71834584e-10 -3.71834584e-10 -3.71834584e-10 -5.53036471e-29
 -9.18268083e-33 -2.07307965e-51]
energy per atom =  -8.067210332184459
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0