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 14:58:40      -84.581097         6.477080
BFGS:    1 14:58:40      -85.539037         6.296110
BFGS:    2 14:58:40      -86.470140         6.119338
BFGS:    3 14:58:40      -87.375072         5.947231
BFGS:    4 14:58:40      -88.254564         5.780205
BFGS:    5 14:58:40      -89.109409         5.618704
BFGS:    6 14:58:40      -89.940493         5.463614
BFGS:    7 14:58:40      -90.748967         5.318288
BFGS:    8 14:58:40      -91.537150         5.197671
BFGS:    9 14:58:40      -92.312385         5.164001
BFGS:   10 14:58:40      -93.100510         5.420717
BFGS:   11 14:58:41      -93.964713         6.119825
BFGS:   12 14:58:41      -94.787056         3.196667
BFGS:   13 14:58:41      -93.874280        19.277481
BFGS:   14 14:58:41      -94.838696         1.561742
BFGS:   15 14:58:41      -94.849464         0.653207
BFGS:   16 14:58:41      -94.851519         0.070304
BFGS:   17 14:58:41      -94.851542         0.002645
BFGS:   18 14:58:41      -94.851542         0.000010
BFGS:   19 14:58:41      -94.851542         0.000000
BFGS:   20 14:58:41      -94.851542         0.000000
BFGS:   21 14:58:41      -94.851542         0.000000
BFGS:   22 14:58:41      -94.851542         0.000000
Minimization converged after 22 steps.
Maximum force component: 4.750797618936827e-19 eV/Angstrom
Maximum stress component: 3.035145232337316e-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([[5.007814161286649, 2.8539103932227475e-33, 1.0616187230791581e-33], [-4.957729704252145e-33, 5.007814161286649, 1.297748162919221e-18], [7.236141769607145e-34, 1.2977481629192256e-18, 5.007814161286649]])
forces =  [[ 2.26228458e-20  4.52456916e-20  4.52456916e-20]
 [ 2.07847396e-19 -9.68540586e-20  1.26546544e-19]
 [-1.40011853e-52  1.01802806e-19 -2.71474150e-19]
 [-1.67779490e-19 -2.87035468e-19 -8.20078160e-20]
 [-2.43716495e-19  1.09164569e-19 -1.17544922e-19]
 [ 9.61470947e-20 -2.94096995e-19  2.14917035e-19]
 [ 1.92294189e-19 -2.26228458e-19  1.78154911e-19]
 [ 1.41392786e-21  3.95899802e-20 -2.26228458e-20]
 [-2.50972196e-19  1.16649049e-19 -3.16719841e-19]
 [-7.91799603e-20 -2.26228458e-20  4.75079762e-19]
 [ 2.03605612e-19 -1.58359921e-19  4.52456916e-20]
 [-1.13114229e-20 -1.13114229e-20 -3.16719841e-19]
 [ 3.67621244e-20 -4.52456916e-20 -2.82785573e-20]
 [ 6.78685374e-20 -1.24425652e-19  1.69671344e-19]
 [-4.52456916e-20 -3.84588379e-19  3.73276956e-19]
 [-4.24178359e-20  3.39342687e-20 -6.78685374e-20]]
stress =  [-3.03514523e-10 -3.03514523e-10 -3.03514523e-10  2.59661450e-26
 -2.95473460e-60  3.83317187e-59]
energy per atom =  -5.819985356161773
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0