element(s):
['C']
AFLOW prototype label:
A_oC16_65_pq
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374']
model name:
Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C']
representative atom coordinates =  [[0.18519352 0.16660457 0.        ]
 [0.18446938 0.41082374 0.5       ]]
spacegroup =  65
cell =  [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:39:58     -121.996265        13.405927
BFGS:    1 09:39:58     -123.301674         6.687389
BFGS:    2 09:39:58     -124.579225         5.797525
BFGS:    3 09:39:58     -124.839664         4.318497
BFGS:    4 09:39:58     -125.108176         2.298584
BFGS:    5 09:39:59     -125.189005         2.043272
BFGS:    6 09:39:59     -125.236482         0.897977
BFGS:    7 09:39:59     -125.250233         0.356533
BFGS:    8 09:40:00     -125.255186         0.222495
BFGS:    9 09:40:00     -125.257392         0.243225
BFGS:   10 09:40:00     -125.269804         0.374054
BFGS:   11 09:40:00     -125.280401         0.373667
BFGS:   12 09:40:00     -125.289857         0.239540
BFGS:   13 09:40:01     -125.294226         0.096498
BFGS:   14 09:40:01     -125.294708         0.032961
BFGS:   15 09:40:01     -125.294744         0.016255
BFGS:   16 09:40:02     -125.294752         0.013487
BFGS:   17 09:40:02     -125.294782         0.017556
BFGS:   18 09:40:02     -125.294825         0.022435
BFGS:   19 09:40:03     -125.294884         0.019824
BFGS:   20 09:40:03     -125.294915         0.009197
BFGS:   21 09:40:04     -125.294922         0.001732
BFGS:   22 09:40:04     -125.294923         0.000163
BFGS:   23 09:40:04     -125.294923         0.000018
BFGS:   24 09:40:04     -125.294923         0.000006
BFGS:   25 09:40:05     -125.294923         0.000002
BFGS:   26 09:40:05     -125.294923         0.000000
BFGS:   27 09:40:05     -125.294923         0.000000
Minimization converged after 27 steps.
Maximum force component: 7.561500575516693e-09 eV/Angstrom
Maximum stress component: 1.2033093165811775e-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 =  [[1.84675099e-01 1.66644832e-01 0.00000000e+00]
 [8.15324901e-01 8.33355168e-01 0.00000000e+00]
 [8.15324901e-01 1.66644832e-01 4.68184477e-35]
 [1.84675099e-01 8.33355168e-01 1.80169305e-35]
 [6.84675099e-01 6.66644832e-01 0.00000000e+00]
 [3.15324901e-01 3.33355168e-01 0.00000000e+00]
 [3.15324901e-01 6.66644832e-01 4.81989303e-35]
 [6.84675099e-01 3.33355168e-01 5.63935379e-36]
 [1.85051527e-01 4.11326992e-01 5.00000000e-01]
 [8.14948473e-01 5.88673008e-01 5.00000000e-01]
 [8.14948473e-01 4.11326992e-01 5.00000000e-01]
 [1.85051527e-01 5.88673008e-01 5.00000000e-01]
 [6.85051527e-01 9.11326992e-01 5.00000000e-01]
 [3.14948473e-01 8.86730076e-02 5.00000000e-01]
 [3.14948473e-01 9.11326992e-01 5.00000000e-01]
 [6.85051527e-01 8.86730076e-02 5.00000000e-01]]
cellpar =  Cell([[4.250452712551947, 1.3477216020249008e-37, 0.0], [2.550474956544096e-35, 8.839460042757405, 0.0], [0.0, 0.0, 2.576958392573022]])
forces =  [[-7.56150058e-09  1.41483541e-09  0.00000000e+00]
 [ 7.56150058e-09 -1.41483541e-09  0.00000000e+00]
 [ 7.56150058e-09  1.41483541e-09  0.00000000e+00]
 [-7.56150058e-09 -1.41483541e-09  0.00000000e+00]
 [-7.56150058e-09  1.41483541e-09  0.00000000e+00]
 [ 7.56150058e-09 -1.41483541e-09  0.00000000e+00]
 [ 7.56150058e-09  1.41483541e-09  0.00000000e+00]
 [-7.56150058e-09 -1.41483541e-09  0.00000000e+00]
 [ 4.36302781e-09 -5.30585838e-09  0.00000000e+00]
 [-4.36302781e-09  5.30585838e-09  0.00000000e+00]
 [-4.36302781e-09 -5.30585838e-09  0.00000000e+00]
 [ 4.36302781e-09  5.30585838e-09  0.00000000e+00]
 [ 4.36302781e-09 -5.30585838e-09  0.00000000e+00]
 [-4.36302781e-09  5.30585838e-09  0.00000000e+00]
 [-4.36302781e-09 -5.30585838e-09  0.00000000e+00]
 [ 4.36302781e-09  5.30585838e-09  0.00000000e+00]]
stress =  [-2.36805059e-10 -4.27778505e-10 -1.20330932e-09  0.00000000e+00
  0.00000000e+00  1.04980712e-32]
energy per atom =  -7.733256403643816
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0