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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_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 15:10:52     -160.078872         3.695103
BFGS:    1 15:10:52     -160.751731         5.190205
BFGS:    2 15:10:52     -161.282595         5.932514
BFGS:    3 15:10:52     -162.189605         3.189263
BFGS:    4 15:10:52     -162.968730         2.929297
BFGS:    5 15:10:52     -163.633510         2.602726
BFGS:    6 15:10:53     -164.197319         2.312521
BFGS:    7 15:10:53     -164.689069         2.227199
BFGS:    8 15:10:53     -165.065670         1.384132
BFGS:    9 15:10:53     -165.260784         0.783480
BFGS:   10 15:10:53     -165.456065         0.892843
BFGS:   11 15:10:53     -165.613577         0.723202
BFGS:   12 15:10:53     -165.702669         0.558700
BFGS:   13 15:10:53     -165.732122         0.415923
BFGS:   14 15:10:53     -165.738303         0.068553
BFGS:   15 15:10:53     -165.738950         0.051694
BFGS:   16 15:10:53     -165.739250         0.045876
BFGS:   17 15:10:53     -165.739519         0.030495
BFGS:   18 15:10:53     -165.739552         0.008244
BFGS:   19 15:10:53     -165.739554         0.000501
BFGS:   20 15:10:53     -165.739554         0.000025
BFGS:   21 15:10:53     -165.739554         0.000002
BFGS:   22 15:10:53     -165.739554         0.000000
BFGS:   23 15:10:54     -165.739554         0.000000
Minimization converged after 23 steps.
Maximum force component: 7.000382161165641e-10 eV/Angstrom
Maximum stress component: 7.274562049983149e-12 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 =  [[0.26520947 0.26520947 0.26520947]
 [0.73479053 0.73479053 0.26520947]
 [0.73479053 0.26520947 0.73479053]
 [0.26520947 0.73479053 0.73479053]
 [0.26520947 0.26520947 0.73479053]
 [0.73479053 0.73479053 0.73479053]
 [0.26520947 0.73479053 0.26520947]
 [0.73479053 0.26520947 0.26520947]
 [0.5        0.15886284 0.15886284]
 [0.5        0.84113716 0.15886284]
 [0.5        0.15886284 0.84113716]
 [0.5        0.84113716 0.84113716]
 [0.15886284 0.5        0.15886284]
 [0.15886284 0.5        0.84113716]
 [0.84113716 0.5        0.15886284]
 [0.84113716 0.5        0.84113716]
 [0.15886284 0.15886284 0.5       ]
 [0.84113716 0.15886284 0.5       ]
 [0.15886284 0.84113716 0.5       ]
 [0.84113716 0.84113716 0.5       ]]
cellpar =  Cell([[5.380311322030864, 1.7469999344872158e-32, -1.0922608062644433e-32], [1.4369510851590675e-32, 5.380311322030864, -1.0158227139852971e-17], [8.362758200722201e-33, -1.0158227139852951e-17, 5.380311322030864]])
forces =  [[ 4.34490783e-13  4.34490783e-13  4.34490783e-13]
 [-4.34490783e-13 -4.34490783e-13  4.34490783e-13]
 [-4.34490783e-13  4.34490783e-13 -4.34490783e-13]
 [ 4.34490783e-13 -4.34490783e-13 -4.34490783e-13]
 [ 4.34490783e-13  4.34490783e-13 -4.34490783e-13]
 [-4.34490783e-13 -4.34490783e-13 -4.34490783e-13]
 [ 4.34490783e-13 -4.34490783e-13  4.34490783e-13]
 [-4.34490783e-13  4.34490783e-13  4.34490783e-13]
 [ 1.76846552e-30 -7.00038216e-10 -7.00038216e-10]
 [ 7.07386210e-31  7.00038216e-10 -7.00038216e-10]
 [-4.95170347e-30 -7.00038216e-10  7.00038216e-10]
 [ 2.82954484e-30  7.00038216e-10  7.00038216e-10]
 [-7.00038216e-10  1.32311286e-27 -7.00038216e-10]
 [-7.00038216e-10 -1.32028332e-27  7.00038216e-10]
 [ 7.00038216e-10  1.31780747e-27 -7.00038216e-10]
 [ 7.00038216e-10 -1.32028332e-27  7.00038216e-10]
 [-7.00038216e-10 -7.00038216e-10  1.32169809e-27]
 [ 7.00038216e-10 -7.00038216e-10  1.31957593e-27]
 [-7.00038216e-10  7.00038216e-10 -1.32523502e-27]
 [ 7.00038216e-10  7.00038216e-10 -1.31886855e-27]]
stress =  [ 7.27456205e-12  7.27456205e-12  7.27456205e-12  7.14561420e-29
  3.63349325e-32 -1.18802861e-49]
energy per atom =  -8.184086260328465
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0