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 16:43:40      -66.729471        7.1977
BFGS:    1 16:43:40      -66.933103        1.9499
BFGS:    2 16:43:40      -66.791757        6.2496
BFGS:    3 16:43:40      -66.992303        0.9582
BFGS:    4 16:43:40      -67.019480        0.3553
BFGS:    5 16:43:41      -67.022440        0.0728
BFGS:    6 16:43:41      -67.022572        0.0696
BFGS:    7 16:43:41      -67.023090        0.0715
BFGS:    8 16:43:41      -67.023366        0.0790
BFGS:    9 16:43:41      -67.024002        0.1004
BFGS:   10 16:43:41      -67.024237        0.0565
BFGS:   11 16:43:41      -67.024292        0.0200
BFGS:   12 16:43:41      -67.024301        0.0174
BFGS:   13 16:43:41      -67.024314        0.0223
BFGS:   14 16:43:41      -67.024335        0.0234
BFGS:   15 16:43:41      -67.024354        0.0154
BFGS:   16 16:43:41      -67.024362        0.0061
BFGS:   17 16:43:41      -67.024363        0.0010
BFGS:   18 16:43:41      -67.024363        0.0001
BFGS:   19 16:43:41      -67.024363        0.0000
BFGS:   20 16:43:41      -67.024363        0.0000
BFGS:   21 16:43:41      -67.024363        0.0000
BFGS:   22 16:43:42      -67.024363        0.0000
BFGS:   23 16:43:42      -67.024363        0.0000
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