element(s):
['C']
AFLOW prototype label:
A_hP4_194_bc
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4677', '3.3769097']
model name:
Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C']
representative atom coordinates =  [[0.         0.         0.25      ]
 [0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:28:19      -31.118257        12.571520
BFGS:    1 15:28:19      -31.489036         0.182920
BFGS:    2 15:28:19      -31.489774         0.200650
BFGS:    3 15:28:20      -31.503127         0.184311
BFGS:    4 15:28:20      -31.503794         0.462234
BFGS:    5 15:28:20      -31.505999         0.364067
BFGS:    6 15:28:20      -31.517790         0.196191
BFGS:    7 15:28:20      -31.528128         0.203783
BFGS:    8 15:28:20      -31.538336         0.210812
BFGS:    9 15:28:20      -31.548561         0.217156
BFGS:   10 15:28:20      -31.558837         0.222614
BFGS:   11 15:28:20      -31.569196         0.226955
BFGS:   12 15:28:20      -31.579675         0.229914
BFGS:   13 15:28:20      -31.590306         0.231185
BFGS:   14 15:28:20      -31.601126         0.230419
BFGS:   15 15:28:20      -31.612169         0.227217
BFGS:   16 15:28:20      -31.623472         0.221124
BFGS:   17 15:28:20      -31.635062         0.265975
BFGS:   18 15:28:20      -31.646957         0.492247
BFGS:   19 15:28:21      -31.659138         0.764938
BFGS:   20 15:28:21      -31.671518         1.072477
BFGS:   21 15:28:21      -31.683887         1.386740
BFGS:   22 15:28:21      -31.695814         1.654084
BFGS:   23 15:28:21      -31.706550         1.787701
BFGS:   24 15:28:21      -31.714895         1.661319
BFGS:   25 15:28:21      -31.718998         1.105362
BFGS:   26 15:28:21      -31.719175         0.911424
BFGS:   27 15:28:21      -31.719210         0.887628
BFGS:   28 15:28:21      -31.719688         0.602684
BFGS:   29 15:28:21      -31.720334         0.309814
BFGS:   30 15:28:21      -31.721763         0.174666
BFGS:   31 15:28:21      -31.723140         0.326089
BFGS:   32 15:28:21      -31.723706         0.108229
BFGS:   33 15:28:22      -31.723731         0.014974
BFGS:   34 15:28:22      -31.723732         0.001353
BFGS:   35 15:28:22      -31.723732         0.000010
BFGS:   36 15:28:22      -31.723732         0.000005
BFGS:   37 15:28:22      -31.723732         0.000000
BFGS:   38 15:28:22      -31.723732         0.000000
Minimization converged after 38 steps.
Maximum force component: 7.75067003292751e-30 eV/Angstrom
Maximum stress component: 1.7963262912524444e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C']
basis =  [[0.00000000e+00 0.00000000e+00 2.50000000e-01]
 [0.00000000e+00 8.80453897e-34 7.50000000e-01]
 [3.33333333e-01 6.66666667e-01 2.50000000e-01]
 [6.66666667e-01 3.33333333e-01 7.50000000e-01]]
cellpar =  Cell([[2.4821410154302757, -3.352437524540549e-18, -1.0407635387032604e-31], [-1.2410705077151378, 2.149597175137917, -2.0815237558730487e-31], [-2.824693702531864e-31, -8.154438601889388e-31, 6.207036141917813]])
forces =  [[ 1.63172001e-30 -1.13048878e-30  6.84179643e-62]
 [-1.95806401e-30  1.13048878e-30 -5.47343365e-62]
 [ 7.75067003e-30 -4.38064403e-30 -1.27512712e-32]
 [-5.87419202e-30  3.39146635e-30  1.27512712e-32]]
stress =  [ 1.79632629e-10  1.79632629e-10 -7.15646796e-12 -1.44344228e-35
 -8.33371564e-36 -3.33342147e-26]
energy per atom =  -7.833256668895542
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0