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_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000
==== 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 16:29:29      -60.577580        12.739623
BFGS:    1 16:29:30      -62.080338        11.237821
BFGS:    2 16:29:30      -62.525539         1.466190
BFGS:    3 16:29:30      -62.583756         0.966718
BFGS:    4 16:29:30      -62.587442         0.666951
BFGS:    5 16:29:30      -62.593533         0.341663
BFGS:    6 16:29:30      -62.597508         0.418772
BFGS:    7 16:29:30      -62.605264         0.419492
BFGS:    8 16:29:30      -62.615233         0.355958
BFGS:    9 16:29:30      -62.621333         0.222630
BFGS:   10 16:29:30      -62.622870         0.059120
BFGS:   11 16:29:30      -62.623041         0.016797
BFGS:   12 16:29:30      -62.623046         0.000629
BFGS:   13 16:29:30      -62.623046         0.000041
BFGS:   14 16:29:30      -62.623046         0.000006
BFGS:   15 16:29:31      -62.623046         0.000000
BFGS:   16 16:29:31      -62.623046         0.000000
Minimization converged after 16 steps.
Maximum force component: 2.940351013175297e-09 eV/Angstrom
Maximum stress component: 5.390917592242224e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[8.20579556e-01 8.20579556e-01 0.00000000e+00]
 [1.79420444e-01 1.79420444e-01 5.96048405e-34]
 [1.79420444e-01 8.20579556e-01 0.00000000e+00]
 [8.20579556e-01 1.79420444e-01 0.00000000e+00]
 [3.20579556e-01 3.20579556e-01 5.00000000e-01]
 [6.79420444e-01 6.79420444e-01 5.00000000e-01]
 [6.79420444e-01 3.20579556e-01 5.00000000e-01]
 [3.20579556e-01 6.79420444e-01 5.00000000e-01]]
cellpar =  Cell([[4.375410854672634, 8.507571644833524e-37, 7.29997110324713e-36], [1.0702432535309594e-36, 4.375410854672633, -4.9460735766856586e-18], [-5.28514014663611e-33, -2.916214142595562e-18, 2.584930925167607]])
forces =  [[ 2.94035101e-09  2.94035101e-09 -3.32381427e-27]
 [-2.94035101e-09 -2.94035101e-09  3.32381427e-27]
 [-2.94035101e-09  2.94035101e-09 -3.32390986e-27]
 [ 2.94035101e-09 -2.94035101e-09  3.32390986e-27]
 [ 2.94035101e-09  2.94035101e-09 -3.32376648e-27]
 [-2.94035101e-09 -2.94035101e-09  3.32378241e-27]
 [-2.94035101e-09  2.94035101e-09 -3.32378241e-27]
 [ 2.94035101e-09 -2.94035101e-09  3.32378241e-27]]
stress =  [5.39091759e-10 5.39091759e-10 1.99996528e-10 2.03686317e-25
 9.59503233e-43 3.14653952e-58]
energy per atom =  -7.730204445242885
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0