element(s):
['C']
AFLOW prototype label:
A_tI8_139_h
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3798', '0.57333668', '0.81976373']
model name:
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.81976373 0.81976373 0.        ]]
spacegroup =  139
cell =  [[4.3798, 0, 0], [0, 4.3798, 0], [0, 0, 2.5111]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:29:29      -62.636689        13.599884
BFGS:    1 16:29:29      -64.799153        14.358178
BFGS:    2 16:29:29      -66.473966        14.577417
BFGS:    3 16:29:29      -66.942932         4.351464
BFGS:    4 16:29:29      -67.071759         2.527494
BFGS:    5 16:29:29      -66.873516        11.575707
BFGS:    6 16:29:29      -67.123579         1.089964
BFGS:    7 16:29:29      -67.137927         0.838122
BFGS:    8 16:29:29      -67.159254         1.810643
BFGS:    9 16:29:30      -67.164676         0.743212
BFGS:   10 16:29:30      -67.166610         0.122983
BFGS:   11 16:29:30      -67.167053         0.158242
BFGS:   12 16:29:30      -67.168560         0.319210
BFGS:   13 16:29:30      -67.169594         0.285247
BFGS:   14 16:29:30      -67.170088         0.154428
BFGS:   15 16:29:30      -67.170186         0.034444
BFGS:   16 16:29:30      -67.170192         0.000918
BFGS:   17 16:29:30      -67.170192         0.000160
BFGS:   18 16:29:30      -67.170192         0.000008
BFGS:   19 16:29:30      -67.170192         0.000000
BFGS:   20 16:29:30      -67.170192         0.000000
BFGS:   21 16:29:30      -67.170192         0.000000
Minimization converged after 21 steps.
Maximum force component: 9.286771145991231e-10 eV/Angstrom
Maximum stress component: 4.701848907098889e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[8.19083712e-01 8.19083712e-01 6.00247008e-34]
 [1.80916288e-01 1.80916288e-01 5.62731570e-35]
 [1.80916288e-01 8.19083712e-01 6.00247008e-34]
 [8.19083712e-01 1.80916288e-01 9.37885950e-35]
 [3.19083712e-01 3.19083712e-01 5.00000000e-01]
 [6.80916288e-01 6.80916288e-01 5.00000000e-01]
 [6.80916288e-01 3.19083712e-01 5.00000000e-01]
 [3.19083712e-01 6.80916288e-01 5.00000000e-01]]
cellpar =  Cell([[4.430649319248562, 1.65793550049235e-35, -4.6934005203706514e-35], [1.4860752701545895e-35, 4.430649319248562, -2.323230153590277e-18], [-9.535879295663673e-33, -1.3105206063305561e-18, 2.566849872257504]])
forces =  [[ 9.28677115e-10  9.28677115e-10 -4.87019144e-28]
 [-9.28677115e-10 -9.28677115e-10  4.86955866e-28]
 [-9.28677115e-10  9.28677115e-10 -4.86955866e-28]
 [ 9.28677115e-10 -9.28677115e-10  4.87019144e-28]
 [ 9.28677115e-10  9.28677115e-10 -4.87019144e-28]
 [-9.28677115e-10 -9.28677115e-10  4.86987505e-28]
 [-9.28677115e-10  9.28677115e-10 -4.86955866e-28]
 [ 9.28677115e-10 -9.28677115e-10  4.87019144e-28]]
stress =  [ 4.70184891e-10  4.70184891e-10  4.64265721e-10 -2.61093756e-25
  1.16785637e-42 -4.29922845e-58]
energy per atom =  -8.288037960140613
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0