element(s):
['C']
AFLOW prototype label:
A_cI8_214_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.1243']
model name:
Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.125 0.125 0.125]]
spacegroup =  214
cell =  [[4.1243, 0, 0], [0, 4.1243, 0], [0, 0, 4.1243]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:33:52      -56.860493         5.743292
BFGS:    1 16:33:52      -57.530392         3.548251
BFGS:    2 16:33:52      -57.785527         0.211721
BFGS:    3 16:33:52      -57.788415         0.391956
BFGS:    4 16:33:52      -57.799967         0.703574
BFGS:    5 16:33:52      -57.840127         0.941748
BFGS:    6 16:33:52      -57.905929         0.270320
BFGS:    7 16:33:52      -57.909286         0.069788
BFGS:    8 16:33:52      -57.909526         0.000048
BFGS:    9 16:33:52      -57.909526         0.000000
BFGS:   10 16:33:52      -57.909526         0.000000
Minimization converged after 10 steps.
Maximum force component: 2.7677752362905953e-30 eV/Angstrom
Maximum stress component: 6.496320376838149e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.125 0.125 0.125]
 [0.375 0.875 0.625]
 [0.875 0.625 0.375]
 [0.625 0.375 0.875]
 [0.875 0.375 0.125]
 [0.625 0.625 0.625]
 [0.375 0.125 0.875]
 [0.125 0.875 0.375]]
cellpar =  Cell([[4.210286327496723, 3.258183606537966e-33, 1.2921831132443508e-34], [5.932086309685643e-33, 4.210286327496723, -4.932221594932306e-19], [-2.488601198105026e-35, -4.932221594932306e-19, 4.210286327496723]])
forces =  [[ 9.68721333e-31 -1.86824828e-30 -1.79905390e-30]
 [-8.30332571e-31  1.21090167e-30 -1.41853425e-49]
 [ 2.35260895e-30 -1.62118200e-49  1.38388762e-30]
 [ 2.49099771e-30 -9.68721333e-31 -1.10711009e-30]
 [-1.38388762e-31 -2.21422019e-30 -2.76777524e-31]
 [ 5.88152238e-31 -1.66066514e-30 -1.66066514e-30]
 [-1.72985952e-31 -2.76777524e-31  6.91943809e-31]
 [ 2.76777524e-30 -1.66066514e-30 -2.21422019e-30]]
stress =  [-6.49632038e-15 -6.49632038e-15 -6.49632038e-15  1.00042087e-32
  1.85423993e-33 -1.00519656e-50]
energy per atom =  -7.141014431217196
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0