element(s):
['C']
AFLOW prototype label:
A_tI8_139_h
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3798', '0.57333668', '0.81976373']
model name:
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.81976373 0.81976373 0.        ]]
spacegroup =  139
cell =  [[4.3798, 0, 0], [0, 4.3798, 0], [0, 0, 2.5111]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 10:49:16      -65.577253         7.959941
BFGS:    1 10:49:17      -66.622825         8.290191
BFGS:    2 10:49:18      -67.587047         8.495261
BFGS:    3 10:49:18      -68.425971         1.980064
BFGS:    4 10:49:19      -68.549985         1.448940
BFGS:    5 10:49:19      -68.546542         3.081528
BFGS:    6 10:49:20      -68.581550         0.487710
BFGS:    7 10:49:21      -68.583299         0.190074
BFGS:    8 10:49:21      -68.585458         0.380026
BFGS:    9 10:49:22      -68.588612         0.540669
BFGS:   10 10:49:22      -68.593502         0.500768
BFGS:   11 10:49:23      -68.595850         0.229678
BFGS:   12 10:49:23      -68.596169         0.044223
BFGS:   13 10:49:24      -68.596187         0.003013
BFGS:   14 10:49:25      -68.596187         0.000085
BFGS:   15 10:49:25      -68.596187         0.000019
BFGS:   16 10:49:26      -68.596187         0.000005
BFGS:   17 10:49:26      -68.596187         0.000000
BFGS:   18 10:49:27      -68.596187         0.000000
Minimization converged after 18 steps.
Maximum force component: 6.320757976606091e-09 eV/Angstrom
Maximum stress component: 1.5811682473368834e-09 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.82021985 0.82021985 0.        ]
 [0.17978015 0.17978015 0.        ]
 [0.17978015 0.82021985 0.        ]
 [0.82021985 0.17978015 0.        ]
 [0.32021985 0.32021985 0.5       ]
 [0.67978015 0.67978015 0.5       ]
 [0.67978015 0.32021985 0.5       ]
 [0.32021985 0.67978015 0.5       ]]
cellpar =  Cell([[4.429037615894279, -3.60193827774986e-35, 3.663514438340013e-33], [-2.5864679652384467e-35, 4.429037615894279, 3.6613418885577604e-19], [1.3677236883629614e-35, 1.9405629085063906e-19, 2.5936267613550164]])
forces =  [[-6.32075798e-09 -6.32075798e-09 -5.22583392e-28]
 [ 6.32075798e-09  6.32075798e-09  5.22519579e-28]
 [ 6.32075798e-09 -6.32075798e-09 -5.22484613e-28]
 [-6.32075798e-09  6.32075798e-09  5.22612488e-28]
 [-6.32075798e-09 -6.32075798e-09 -5.22580519e-28]
 [ 6.32075798e-09  6.32075798e-09  5.22516582e-28]
 [ 6.32075798e-09 -6.32075798e-09 -5.22484613e-28]
 [-6.32075798e-09  6.32075798e-09  5.22452644e-28]]
stress =  [-1.58116825e-09 -1.58116825e-09 -1.41843077e-09 -1.37244548e-25
 -1.71681538e-32  4.63573673e-49]
energy per atom =  -8.47163194787581
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0