element(s):
['C']
AFLOW prototype label:
A_cF8_227_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.5727']
model name:
Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0 0 0]]
spacegroup =  227
cell =  [[3.5727, 0, 0], [0, 3.5727, 0], [0, 0, 3.5727]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:26:43      -61.187544        12.585796
BFGS:    1 16:26:44      -62.572005         3.186281
BFGS:    2 16:26:44      -62.723814         2.629895
BFGS:    3 16:26:44      -62.860656         0.650337
BFGS:    4 16:26:44      -62.872266         0.116166
BFGS:    5 16:26:44      -62.872607         0.011499
BFGS:    6 16:26:44      -62.872610         0.000170
BFGS:    7 16:26:45      -62.872610         0.000000
BFGS:    8 16:26:45      -62.872610         0.000000
Minimization converged after 8 steps.
Maximum force component: 2.5728160448342877e-30 eV/Angstrom
Maximum stress component: 8.358117323732987e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[3.33827857e-33 3.72338907e-33 4.34138231e-33]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.97964885e-33]
 [5.00000000e-01 4.04380915e-33 5.00000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]]
cellpar =  Cell([[3.619623735688513, -2.128443165821677e-33, 6.035849120277712e-34], [-6.30345624117169e-34, 3.619623735688513, 7.844148381752148e-18], [3.4302865431335885e-34, 7.844148381752149e-18, 3.619623735688513]])
forces =  [[ 4.75896609e-31  2.97435381e-31  1.78461229e-31]
 [-5.05640148e-31  2.97435381e-31 -6.84101376e-31]
 [ 7.43588452e-31  8.62562605e-31  2.67691843e-31]
 [-4.46153071e-31 -8.47690836e-31 -5.35383686e-31]
 [ 1.18974152e-30 -8.32819067e-31 -3.56922457e-31]
 [-1.13025445e-30  4.75896609e-31  5.94870762e-31]
 [ 6.24614300e-31  1.18974152e-31 -3.56922457e-31]
 [-2.57281604e-30 -1.30871568e-30 -9.51793219e-31]]
stress =  [-8.35811732e-13 -8.35811732e-13 -8.35811732e-13  2.81651875e-29
  3.37697526e-63 -1.62231490e-62]
energy per atom =  -7.761400000677536
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0