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 15:05:23      -41.153935         5.227131
BFGS:    1 15:05:23      -41.929729         5.117061
BFGS:    2 15:05:23      -42.689153         5.009019
BFGS:    3 15:05:23      -43.432648         4.905488
BFGS:    4 15:05:23      -44.161584         4.818816
BFGS:    5 15:05:23      -44.881613         4.802268
BFGS:    6 15:05:23      -45.612938         4.995147
BFGS:    7 15:05:23      -46.374260         4.900132
BFGS:    8 15:05:23      -46.796868         0.937126
BFGS:    9 15:05:23      -46.799478         0.686275
BFGS:   10 15:05:23      -46.803136         0.025272
BFGS:   11 15:05:23      -46.803140         0.000802
BFGS:   12 15:05:24      -46.803140         0.000001
BFGS:   13 15:05:24      -46.803140         0.000000
BFGS:   14 15:05:24      -46.803140         0.000000
BFGS:   15 15:05:24      -46.803140         0.000000
BFGS:   16 15:05:24      -46.803140         0.000000
BFGS:   17 15:05:24      -46.803140         0.000000
Minimization converged after 17 steps.
Maximum force component: 1.855716519327136e-19 eV/Angstrom
Maximum stress component: 1.1946777852274503e-09 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([[4.9424210681863405, 4.264959331232363e-33, -7.910378021201143e-33], [4.717118576351241e-33, 4.9424210681863405, 8.007228588461887e-18], [4.19918289923747e-33, 8.007228588461878e-18, 4.9424210681863405]])
forces =  [[-4.39571316e-20 -2.71295457e-38 -1.67455739e-20]
 [ 4.46548638e-20  5.02367218e-20 -1.06753034e-19]
 [-2.42941477e-20  1.85571652e-19  1.49876498e-19]
 [-3.90730059e-20  4.18639348e-20 -7.81460117e-20]
 [ 4.46548638e-20  5.58185798e-20 -5.58185798e-20]
 [ 3.90730059e-20 -1.33964591e-19 -3.34911479e-20]
 [-6.47693466e-20 -1.19646260e-19  3.71908663e-20]
 [-5.02367218e-20 -4.46548638e-20 -1.11637160e-20]
 [ 5.58185798e-20  4.18639348e-20 -1.11637160e-20]
 [-1.16988955e-54 -1.11637160e-20  1.11637160e-20]
 [ 7.21212573e-20 -1.00469355e-21 -7.76942573e-20]
 [-5.02367218e-20 -1.08518183e-37 -6.69822957e-20]
 [-8.93097277e-20  1.11637160e-20 -8.37278697e-21]
 [-1.11637160e-20  3.90730059e-20  6.69822957e-20]
 [-3.69798091e-20  6.69822957e-20  1.00473444e-19]
 [-3.40449388e-20 -1.34977802e-20  3.32891190e-20]]
stress =  [ 1.19467779e-09  1.19467779e-09  1.19467779e-09 -2.32335216e-25
  5.64377397e-27 -9.47000632e-43]
energy per atom =  -2.7504500730471455
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0