element(s):
['C']
AFLOW prototype label:
A_cF16_227_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8232']
model name:
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.125 0.125 0.125]]
spacegroup =  227
cell =  [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:05:23      -84.581097         6.477080
BFGS:    1 15:05:23      -85.539037         6.296110
BFGS:    2 15:05:23      -86.470140         6.119338
BFGS:    3 15:05:23      -87.375072         5.947231
BFGS:    4 15:05:23      -88.254564         5.780205
BFGS:    5 15:05:23      -89.109409         5.618704
BFGS:    6 15:05:23      -89.940493         5.463614
BFGS:    7 15:05:23      -90.748967         5.318288
BFGS:    8 15:05:23      -91.537150         5.197671
BFGS:    9 15:05:23      -92.312385         5.164001
BFGS:   10 15:05:24      -93.100510         5.420717
BFGS:   11 15:05:24      -93.964713         6.119825
BFGS:   12 15:05:24      -94.787056         3.196667
BFGS:   13 15:05:24      -93.874280        19.277481
BFGS:   14 15:05:24      -94.838696         1.561742
BFGS:   15 15:05:24      -94.849464         0.653207
BFGS:   16 15:05:24      -94.851520         0.070304
BFGS:   17 15:05:24      -94.851542         0.002645
BFGS:   18 15:05:24      -94.851542         0.000010
BFGS:   19 15:05:24      -94.851542         0.000000
BFGS:   20 15:05:24      -94.851542         0.000000
BFGS:   21 15:05:24      -94.851542         0.000000
BFGS:   22 15:05:25      -94.851542         0.000000
BFGS:   23 15:05:25      -94.851542         0.000000
Minimization converged after 23 steps.
Maximum force component: 4.977026076982166e-19 eV/Angstrom
Maximum stress component: 4.670911522991208e-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']
basis =  [[0.125 0.125 0.125]
 [0.875 0.375 0.625]
 [0.375 0.625 0.875]
 [0.625 0.875 0.375]
 [0.375 0.875 0.625]
 [0.875 0.625 0.375]
 [0.625 0.375 0.875]
 [0.125 0.625 0.625]
 [0.875 0.875 0.125]
 [0.375 0.125 0.375]
 [0.375 0.375 0.125]
 [0.875 0.125 0.875]
 [0.625 0.125 0.625]
 [0.125 0.875 0.875]
 [0.125 0.375 0.375]
 [0.625 0.625 0.125]]
cellpar =  Cell([[5.007814161287382, -4.233014504675045e-34, -1.0775133435333324e-33], [1.8506114127579347e-33, 5.007814161287382, -1.0400963036423203e-18], [2.0490383543910967e-32, -1.0400963036423377e-18, 5.007814161287382]])
forces =  [[ 6.78685374e-20 -1.23011724e-19  8.62495996e-20]
 [-4.88376414e-21 -3.70386447e-19 -3.59054053e-19]
 [ 4.97702608e-19  1.75787850e-19 -1.88467700e-19]
 [-9.47331668e-20  1.24425652e-19 -3.84588379e-19]
 [-9.04913832e-20  1.75438467e-19  4.05307462e-19]
 [-4.52456916e-20  8.48356718e-20  2.23400602e-19]
 [-1.45634570e-19 -6.78685374e-20  1.40959334e-38]
 [ 5.06159249e-20 -8.05398648e-20  7.20621660e-20]
 [-1.84011009e-19  9.02306299e-20  3.79713849e-19]
 [ 1.13114229e-19  1.72516977e-19 -1.19390346e-20]
 [ 1.13114229e-20 -3.84588379e-19 -3.73276956e-19]
 [-3.73276956e-19  1.58359921e-19  8.48356718e-20]
 [ 3.39342687e-20 -9.04913832e-20  1.35737075e-19]
 [-2.84432336e-19  4.04652277e-20  2.02125061e-20]
 [ 3.39342687e-20  5.65571145e-21  7.49381767e-20]
 [-1.13114229e-20 -1.35737075e-19  9.04913832e-20]]
stress =  [ 4.67091152e-10  4.67091152e-10  4.67091152e-10  2.71780821e-26
  3.86930843e-58 -2.55201598e-59]
energy per atom =  -5.819985355580444
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0