element(s):
['C']
AFLOW prototype label:
A_oC8_65_gh
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767']
model name:
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C']
representative atom coordinates =  [[0.5860263  0.         0.        ]
 [0.68934767 0.         0.5       ]]
spacegroup =  65
cell =  [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:49:42      -66.729471         7.197719
BFGS:    1 12:49:42      -66.933103         1.949866
BFGS:    2 12:49:43      -66.791757         6.249645
BFGS:    3 12:49:43      -66.992303         0.958173
BFGS:    4 12:49:44      -67.019480         0.355304
BFGS:    5 12:49:44      -67.022440         0.072799
BFGS:    6 12:49:45      -67.022572         0.069644
BFGS:    7 12:49:45      -67.023090         0.071498
BFGS:    8 12:49:46      -67.023366         0.078963
BFGS:    9 12:49:46      -67.024002         0.100429
BFGS:   10 12:49:47      -67.024237         0.056489
BFGS:   11 12:49:47      -67.024292         0.020006
BFGS:   12 12:49:48      -67.024301         0.017413
BFGS:   13 12:49:48      -67.024314         0.022342
BFGS:   14 12:49:49      -67.024335         0.023393
BFGS:   15 12:49:49      -67.024354         0.015351
BFGS:   16 12:49:49      -67.024362         0.006147
BFGS:   17 12:49:50      -67.024363         0.000952
BFGS:   18 12:49:50      -67.024363         0.000055
BFGS:   19 12:49:51      -67.024363         0.000015
BFGS:   20 12:49:51      -67.024363         0.000005
BFGS:   21 12:49:51      -67.024363         0.000000
BFGS:   22 12:49:52      -67.024363         0.000000
BFGS:   23 12:49:52      -67.024363         0.000000
Minimization converged after 23 steps.
Maximum force component: 1.4329305451754628e-09 eV/Angstrom
Maximum stress component: 1.0830000626095671e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[5.87789232e-01 1.55224073e-34 0.00000000e+00]
 [4.12210768e-01 1.54224948e-34 3.28658793e-37]
 [8.77892318e-02 5.00000000e-01 0.00000000e+00]
 [9.12210768e-01 5.00000000e-01 0.00000000e+00]
 [6.87999640e-01 0.00000000e+00 5.00000000e-01]
 [3.12000360e-01 0.00000000e+00 5.00000000e-01]
 [1.87999640e-01 5.00000000e-01 5.00000000e-01]
 [8.12000360e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[7.898275299415827, 5.645149741407167e-36, 0.0], [3.69498640426372e-36, 2.6932554698799662, 0.0], [0.0, 0.0, 2.5330379465093404]])
forces =  [[ 1.43293055e-09  2.07480854e-33  0.00000000e+00]
 [-1.43293055e-09 -1.02416125e-45  0.00000000e+00]
 [ 1.43293055e-09  1.02416125e-45  0.00000000e+00]
 [-1.43293055e-09 -1.20598247e-32  0.00000000e+00]
 [ 6.55975317e-10 -1.65984683e-32  0.00000000e+00]
 [-6.55975317e-10  4.56457879e-32  0.00000000e+00]
 [ 6.55975317e-10  4.68846521e-46  0.00000000e+00]
 [-6.55975317e-10  6.63938734e-32  0.00000000e+00]]
stress =  [7.05054318e-12 8.31378149e-11 1.08300006e-10 0.00000000e+00
 0.00000000e+00 9.27108632e-33]
energy per atom =  -8.269809388246651
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0