element(s):
['C']
AFLOW prototype label:
A_hP8_194_ef
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5188', '3.2978799', '0.092975226', '0.65554043']
model name:
Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C']
representative atom coordinates =  [[0.         0.         0.09297523]
 [0.33333333 0.66666667 0.65554043]]
spacegroup =  194
cell =  [[2.5188, 0, 0], [-1.2594, 2.1813447870522, 0], [0, 0, 8.3067]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:41:27      -64.977047       14.2960
BFGS:    1 15:41:27      -67.173165       15.3659
BFGS:    2 15:41:27      -68.842808        2.1448
BFGS:    3 15:41:27      -68.757373        2.9101
BFGS:    4 15:41:27      -68.777968        2.8488
BFGS:    5 15:41:27      -68.847046        2.0034
BFGS:    6 15:41:27      -68.853782        1.4160
BFGS:    7 15:41:28      -68.858581        0.3322
BFGS:    8 15:41:28      -68.859213        0.1881
BFGS:    9 15:41:28      -68.859844        0.2175
BFGS:   10 15:41:28      -68.862009        0.0993
BFGS:   11 15:41:28      -68.862077        0.0224
BFGS:   12 15:41:28      -68.862079        0.0048
BFGS:   13 15:41:28      -68.862079        0.0040
BFGS:   14 15:41:28      -68.862079        0.0047
BFGS:   15 15:41:28      -68.862079        0.0049
BFGS:   16 15:41:28      -68.862079        0.0050
BFGS:   17 15:41:29      -68.862080        0.0048
BFGS:   18 15:41:29      -68.862080        0.0026
BFGS:   19 15:41:29      -68.862080        0.0008
BFGS:   20 15:41:29      -68.862080        0.0001
BFGS:   21 15:41:29      -68.862080        0.0000
BFGS:   22 15:41:29      -68.862080        0.0000
BFGS:   23 15:41:29      -68.862080        0.0000
Minimization converged after 23 steps.
Maximum force component: 9.666045005608213e-09 eV/Angstrom
Maximum stress component: 1.3596011056577463e-09 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[1.85955630e-35 0.00000000e+00 9.35719698e-02]
 [1.82084687e-35 0.00000000e+00 5.93571970e-01]
 [9.13871524e-35 1.80827993e-34 9.06428030e-01]
 [5.36107253e-35 0.00000000e+00 4.06428030e-01]
 [3.33333333e-01 6.66666667e-01 6.56451312e-01]
 [6.66666667e-01 3.33333333e-01 1.56451312e-01]
 [6.66666667e-01 3.33333333e-01 3.43548688e-01]
 [3.33333333e-01 6.66666667e-01 8.43548688e-01]]
cellpar =  Cell([[2.5562411176198, 5.863781086723574e-18, -3.899566034383127e-37], [-1.2781205588099, 2.213769746057072, -6.608491216499083e-37], [-4.9787025405954814e-36, -3.7234326165725257e-35, 8.376186475374467]])
forces =  [[-7.79825584e-31  1.86459929e-31 -2.44326353e-09]
 [ 9.18986379e-31 -4.27493495e-31 -2.44326353e-09]
 [ 1.51238901e-30 -8.73178203e-31  2.44326353e-09]
 [-9.24237729e-31  2.91059401e-31  2.44326353e-09]
 [ 1.83797276e-31 -3.18346220e-31 -9.66604501e-09]
 [-4.20108059e-32 -7.27648502e-32 -9.66604501e-09]
 [-2.94075641e-31  7.27648502e-32  9.66604501e-09]
 [ 3.36086447e-31 -4.29673117e-44  9.66604501e-09]]
stress =  [ 1.35960111e-09  1.35960111e-09  1.03860541e-09 -2.65889793e-33
 -4.60534630e-33 -1.42940069e-25]
energy per atom =  -8.499523956621179
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0