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_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_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 15:18:01      -60.577580       12.7396
BFGS:    1 15:18:02      -62.080338       11.2378
BFGS:    2 15:18:03      -62.525539        1.4662
BFGS:    3 15:18:04      -62.583756        0.9667
BFGS:    4 15:18:05      -62.587442        0.6670
BFGS:    5 15:18:06      -62.593533        0.3417
BFGS:    6 15:18:06      -62.597508        0.4188
BFGS:    7 15:18:07      -62.605264        0.4195
BFGS:    8 15:18:08      -62.615233        0.3560
BFGS:    9 15:18:09      -62.621333        0.2226
BFGS:   10 15:18:10      -62.622870        0.0591
BFGS:   11 15:18:10      -62.623041        0.0168
BFGS:   12 15:18:11      -62.623046        0.0006
BFGS:   13 15:18:12      -62.623046        0.0000
BFGS:   14 15:18:13      -62.623046        0.0000
BFGS:   15 15:18:14      -62.623046        0.0000
BFGS:   16 15:18:15      -62.623046        0.0000
Minimization converged after 16 steps.
Maximum force component: 2.939948624063647e-09 eV/Angstrom
Maximum stress component: 5.388646647010501e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.82057956 0.82057956 0.        ]
 [0.17942044 0.17942044 0.        ]
 [0.17942044 0.82057956 0.        ]
 [0.82057956 0.17942044 0.        ]
 [0.32057956 0.32057956 0.5       ]
 [0.67942044 0.67942044 0.5       ]
 [0.67942044 0.32057956 0.5       ]
 [0.32057956 0.67942044 0.5       ]]
cellpar =  Cell([[4.375410854672633, -6.037134083216371e-36, -7.159523151628138e-33], [-6.045258503112907e-36, 4.375410854672631, 3.485507047062159e-18], [-2.8187200625098905e-33, 2.0419027904577712e-18, 2.5849309251676047]])
forces =  [[ 2.93994862e-09  2.93994862e-09  2.34187242e-27]
 [-2.93994862e-09 -2.93994862e-09 -2.34225476e-27]
 [-2.93994862e-09  2.93994862e-09  2.34174497e-27]
 [ 2.93994862e-09 -2.93994862e-09 -2.34174497e-27]
 [ 2.93994862e-09  2.93994862e-09  2.34174497e-27]
 [-2.93994862e-09 -2.93994862e-09 -2.34174497e-27]
 [-2.93994862e-09  2.93994862e-09  2.34174497e-27]
 [ 2.93994862e-09 -2.93994862e-09 -2.34174497e-27]]
stress =  [ 5.38864665e-10  5.38864665e-10  1.99775553e-10 -1.26211848e-25
  8.71851792e-33  9.23355869e-49]
energy per atom =  -7.73020444524289
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0