element(s):
['C']
AFLOW prototype label:
A_hR4_166_2c
Parameter names:
['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:
['2.467734', '14.757233', '0.94637264', '0.72030293']
model name:
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C']
representative atom coordinates =  [[0.         0.         0.44637264]
 [0.         0.         0.22030293]]
spacegroup =  166
cell =  [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 36.4169]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 10:35:43     -102.467198         8.356809
BFGS:    1 10:35:44     -103.294791         8.196537
BFGS:    2 10:35:44     -104.110333         8.147019
BFGS:    3 10:35:45     -104.938888         8.472483
BFGS:    4 10:35:45     -105.671570         3.790129
BFGS:    5 10:35:45     -105.547616         5.170454
BFGS:    6 10:35:46     -105.717401         1.199615
BFGS:    7 10:35:46     -105.720565         0.861605
BFGS:    8 10:35:47     -105.723370         0.095329
BFGS:    9 10:35:47     -105.724016         0.095313
BFGS:   10 10:35:48     -105.738353         1.189515
BFGS:   11 10:35:48     -105.751745         1.751362
BFGS:   12 10:35:49     -105.765854         2.082760
BFGS:   13 10:35:50     -105.780475         2.287073
BFGS:   14 10:35:50     -105.795278         2.398414
BFGS:   15 10:35:51     -105.809940         2.424962
BFGS:   16 10:35:51     -105.824136         2.358081
BFGS:   17 10:35:51     -105.837518         2.168940
BFGS:   18 10:35:52     -105.849615         1.788382
BFGS:   19 10:35:52     -105.859328         1.010734
BFGS:   20 10:35:53     -105.862414         0.271908
Minimization stalled after 21 steps.
Maximum force component: 0.0036573842907731127 eV/Angstrom
Maximum stress component: 0.0008129081464616834 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[1.39186925e-30 2.90152576e-30 4.53452692e-01]
 [0.00000000e+00 1.03900403e-16 5.46547308e-01]
 [6.66666667e-01 3.33333333e-01 7.86786026e-01]
 [6.66666667e-01 3.33333333e-01 8.79880641e-01]
 [3.33333333e-01 6.66666667e-01 1.20119359e-01]
 [3.33333333e-01 6.66666667e-01 2.13213974e-01]
 [1.14897458e-17 0.00000000e+00 2.13205124e-01]
 [1.00000000e+00 0.00000000e+00 7.86794876e-01]
 [6.66666667e-01 3.33333333e-01 5.46538457e-01]
 [6.66666667e-01 3.33333333e-01 1.20128210e-01]
 [3.33333333e-01 6.66666667e-01 8.79871790e-01]
 [3.33333333e-01 6.66666667e-01 4.53461543e-01]]
cellpar =  Cell([[2.5115010131798505, -7.246811005505338e-19, 1.0815350054139606e-17], [-1.2557505065899253, 2.175023679044106, 1.961189466285425e-15], [2.88560081608931e-16, 3.291415280295956e-14, 34.88637595655221]])
forces =  [[ 4.58564959e-21  5.23054923e-19  5.54396487e-04]
 [-4.58564959e-21 -5.23054923e-19 -5.54396487e-04]
 [ 4.58564959e-21  5.23054923e-19  5.54396487e-04]
 [-4.58564959e-21 -5.23054923e-19 -5.54396487e-04]
 [ 4.58564959e-21  5.23054923e-19  5.54396487e-04]
 [-4.58564959e-21 -5.23054923e-19 -5.54396487e-04]
 [ 3.02517840e-20  3.45062226e-18  3.65738429e-03]
 [-3.02517840e-20 -3.45062226e-18 -3.65738429e-03]
 [ 3.02517840e-20  3.45062226e-18  3.65738429e-03]
 [-3.02517840e-20 -3.45062226e-18 -3.65738429e-03]
 [ 3.02517840e-20  3.45062226e-18  3.65738429e-03]
 [-3.02517840e-20 -3.45062226e-18 -3.65738429e-03]]
stress =  [ 8.12908146e-04  8.12908146e-04 -1.51147155e-04 -5.83913664e-19
 -8.63975727e-20  2.68106519e-19]
energy per atom =  -8.719021813841406
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0