element(s):
['C']
AFLOW prototype label:
A_cF16_227_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8232']
model name:
Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.125 0.125 0.125]]
spacegroup =  227
cell =  [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:49:34      -41.153935         5.227131
BFGS:    1 15:49:34      -41.929729         5.117061
BFGS:    2 15:49:35      -42.689153         5.009019
BFGS:    3 15:49:36      -43.432648         4.905488
BFGS:    4 15:49:36      -44.161584         4.818816
BFGS:    5 15:49:37      -44.881613         4.802268
BFGS:    6 15:49:37      -45.612938         4.995147
BFGS:    7 15:49:38      -46.374260         4.900132
BFGS:    8 15:49:38      -46.796868         0.937126
BFGS:    9 15:49:39      -46.799478         0.686275
BFGS:   10 15:49:39      -46.803136         0.025272
BFGS:   11 15:49:40      -46.803140         0.000802
BFGS:   12 15:49:40      -46.803140         0.000001
BFGS:   13 15:49:41      -46.803140         0.000000
BFGS:   14 15:49:42      -46.803140         0.000000
BFGS:   15 15:49:42      -46.803141         0.000000
BFGS:   16 15:49:43      -46.803141         0.000000
BFGS:   17 15:49:43      -46.803140         0.000000
Minimization converged after 17 steps.
Maximum force component: 3.7956634254812737e-19 eV/Angstrom
Maximum stress component: 6.405677354695134e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.125 0.125 0.125]
 [0.875 0.375 0.625]
 [0.375 0.625 0.875]
 [0.625 0.875 0.375]
 [0.375 0.875 0.625]
 [0.875 0.625 0.375]
 [0.625 0.375 0.875]
 [0.125 0.625 0.625]
 [0.875 0.875 0.125]
 [0.375 0.125 0.375]
 [0.375 0.375 0.125]
 [0.875 0.125 0.875]
 [0.625 0.125 0.625]
 [0.125 0.875 0.875]
 [0.125 0.375 0.375]
 [0.625 0.625 0.125]]
cellpar =  Cell([[4.942421068220667, -2.287211349524645e-32, -1.6655601950350246e-32], [1.8649333197600292e-33, 4.942421068220667, -9.680159391122285e-19], [5.960397964911591e-35, -9.680159391122426e-19, 4.942421068220667]])
forces =  [[-1.28382734e-19  1.22800876e-19  1.11637160e-19]
 [-1.45128307e-19  1.56292023e-19  2.79092899e-20]
 [ 3.36214276e-19 -8.84446317e-20 -1.32279967e-19]
 [ 1.78619455e-19 -2.84246350e-38  1.45128307e-19]
 [-3.34911479e-20 -1.70246668e-19  3.90730059e-20]
 [ 2.34438035e-19  7.94883286e-20  5.58185798e-20]
 [ 1.11637160e-19 -2.00946887e-19  3.79566343e-19]
 [-1.03264373e-19  1.33964591e-19 -3.90730059e-20]
 [-1.11637160e-20 -1.95365029e-19  2.23274319e-20]
 [ 1.64146962e-19  1.70246668e-19 -2.90256615e-19]
 [-2.23274319e-20  1.22800876e-19  4.46548638e-20]
 [-2.84674757e-19 -1.11637160e-20  1.75490562e-19]
 [-1.78619455e-19  8.93097277e-20 -2.79092899e-20]
 [-1.67455739e-19  1.06055302e-19  3.29329621e-19]
 [-1.00473444e-19  6.69822957e-20 -1.00473444e-19]
 [-1.89783171e-19  1.78619455e-19 -7.81460117e-20]]
stress =  [-6.40567735e-11 -6.40567735e-11 -6.40567735e-11 -3.02916364e-28
  4.07850853e-28 -2.48022974e-44]
energy per atom =  -2.7504500750538186
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0