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 17:28:55      -65.577253         7.959941
BFGS:    1 17:28:55      -66.622825         8.290191
BFGS:    2 17:28:55      -67.587047         8.495261
BFGS:    3 17:28:55      -68.425971         1.980064
BFGS:    4 17:28:56      -68.549985         1.448940
BFGS:    5 17:28:56      -68.546542         3.081528
BFGS:    6 17:28:56      -68.581550         0.487710
BFGS:    7 17:28:56      -68.583299         0.190074
BFGS:    8 17:28:56      -68.585458         0.380026
BFGS:    9 17:28:56      -68.588612         0.540669
BFGS:   10 17:28:56      -68.593502         0.500768
BFGS:   11 17:28:56      -68.595850         0.229678
BFGS:   12 17:28:56      -68.596169         0.044223
BFGS:   13 17:28:57      -68.596187         0.003013
BFGS:   14 17:28:57      -68.596187         0.000085
BFGS:   15 17:28:57      -68.596187         0.000019
BFGS:   16 17:28:57      -68.596187         0.000005
BFGS:   17 17:28:57      -68.596187         0.000000
BFGS:   18 17:28:57      -68.596187         0.000000
Minimization converged after 18 steps.
Maximum force component: 6.320772974501185e-09 eV/Angstrom
Maximum stress component: 1.581177944059954e-09 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[8.20219849e-01 8.20219849e-01 2.97024996e-34]
 [1.79780151e-01 1.79780151e-01 0.00000000e+00]
 [1.79780151e-01 8.20219849e-01 0.00000000e+00]
 [8.20219849e-01 1.79780151e-01 0.00000000e+00]
 [3.20219849e-01 3.20219849e-01 5.00000000e-01]
 [6.79780151e-01 6.79780151e-01 5.00000000e-01]
 [6.79780151e-01 3.20219849e-01 5.00000000e-01]
 [3.20219849e-01 6.79780151e-01 5.00000000e-01]]
cellpar =  Cell([[4.429037615894279, -1.3317342058454618e-35, -9.466863649243526e-33], [-1.1049967139892463e-35, 4.429037615894278, -7.48526757849072e-18], [-4.3459790882106405e-35, -4.236164439108785e-18, 2.593626761355017]])
forces =  [[-6.32077297e-09 -6.32077297e-09  1.06823832e-26]
 [ 6.32077297e-09  6.32077297e-09 -1.06823512e-26]
 [ 6.32077297e-09 -6.32077297e-09  1.06823832e-26]
 [-6.32077297e-09  6.32077297e-09 -1.06823832e-26]
 [-6.32077297e-09 -6.32077297e-09  1.06823512e-26]
 [ 6.32077297e-09  6.32077297e-09 -1.06823792e-26]
 [ 6.32077297e-09 -6.32077297e-09  1.06823832e-26]
 [-6.32077297e-09  6.32077297e-09 -1.06823193e-26]]
stress =  [-1.58117794e-09 -1.58117794e-09 -1.41843953e-09  1.51506250e-25
 -1.28761153e-32  1.57130603e-48]
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