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_AnGoddard_2015_BC__SM_389039364091_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 17:17:37      -64.830086        8.8522
BFGS:    1 17:17:37      -66.023997        9.0325
BFGS:    2 17:17:37      -67.079639        9.2155
BFGS:    3 17:17:37      -67.934660        0.8357
BFGS:    4 17:17:37      -67.969077        0.3314
BFGS:    5 17:17:37      -67.973297        1.1860
BFGS:    6 17:17:37      -67.976621        0.4320
BFGS:    7 17:17:38      -67.978225        0.2599
BFGS:    8 17:17:38      -67.984260        0.5317
BFGS:    9 17:17:38      -67.988327        0.5494
BFGS:   10 17:17:38      -67.990233        0.2397
BFGS:   11 17:17:38      -67.990518        0.0517
BFGS:   12 17:17:38      -67.990538        0.0031
BFGS:   13 17:17:38      -67.990538        0.0003
BFGS:   14 17:17:38      -67.990538        0.0000
BFGS:   15 17:17:38      -67.990538        0.0000
BFGS:   16 17:17:38      -67.990538        0.0000
BFGS:   17 17:17:38      -67.990538        0.0000
Minimization converged after 17 steps.
Maximum force component: 9.003679329879335e-12 eV/Angstrom
Maximum stress component: 6.050174450262345e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[8.18927639e-01 8.18927639e-01 2.97626005e-34]
 [1.81072361e-01 1.81072361e-01 0.00000000e+00]
 [1.81072361e-01 8.18927639e-01 2.97626005e-34]
 [8.18927639e-01 1.81072361e-01 0.00000000e+00]
 [3.18927639e-01 3.18927639e-01 5.00000000e-01]
 [6.81072361e-01 6.81072361e-01 5.00000000e-01]
 [6.81072361e-01 3.18927639e-01 5.00000000e-01]
 [3.18927639e-01 6.81072361e-01 5.00000000e-01]]
cellpar =  Cell([[4.422689820613083, -2.171085068143286e-36, -1.309901441814581e-33], [-4.2980855749844904e-36, 4.422689820613082, -2.958217121366699e-18], [-1.1167710886301629e-32, -1.6839765696370698e-18, 2.588389333009682]])
forces =  [[-9.00367933e-12 -9.00367933e-12  5.99041224e-30]
 [ 9.00367933e-12  9.00367933e-12 -6.02231661e-30]
 [ 9.00367933e-12 -9.00367933e-12  6.00636442e-30]
 [-9.00367933e-12  9.00367933e-12 -5.95850788e-30]
 [-9.00367933e-12 -9.00367933e-12  6.02231661e-30]
 [ 9.00367933e-12  9.00367933e-12 -6.08612533e-30]
 [ 9.00367933e-12 -9.00367933e-12  5.92660352e-30]
 [-9.00367933e-12  9.00367933e-12 -6.02231661e-30]]
stress =  [ 5.24121745e-11  5.24121745e-11  6.05017445e-11  2.82271526e-27
  1.36723919e-43 -2.92352148e-59]
energy per atom =  -8.324071029677029
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0