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_XiaoShiHao_2017_PHOC__SM_424780295507_000
==== 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 09:42:23      -66.358117         8.211486
BFGS:    1 09:42:23      -66.735829         1.797974
BFGS:    2 09:42:23      -66.763400         4.660394
BFGS:    3 09:42:23      -66.824531         1.267501
BFGS:    4 09:42:23      -66.875139         0.676808
BFGS:    5 09:42:23      -66.880937         0.120640
BFGS:    6 09:42:24      -66.881361         0.085920
BFGS:    7 09:42:24      -66.881630         0.065232
BFGS:    8 09:42:24      -66.881780         0.073173
BFGS:    9 09:42:24      -66.882397         0.098006
BFGS:   10 09:42:24      -66.882794         0.077899
BFGS:   11 09:42:24      -66.882964         0.038305
BFGS:   12 09:42:24      -66.882990         0.017070
BFGS:   13 09:42:24      -66.882999         0.018184
BFGS:   14 09:42:24      -66.883017         0.023683
BFGS:   15 09:42:24      -66.883045         0.023562
BFGS:   16 09:42:24      -66.883068         0.015111
BFGS:   17 09:42:24      -66.883077         0.004963
BFGS:   18 09:42:24      -66.883078         0.000685
BFGS:   19 09:42:25      -66.883078         0.000041
BFGS:   20 09:42:25      -66.883078         0.000004
BFGS:   21 09:42:25      -66.883078         0.000000
BFGS:   22 09:42:25      -66.883078         0.000000
BFGS:   23 09:42:25      -66.883078         0.000000
Minimization converged after 23 steps.
Maximum force component: 3.601916425702027e-09 eV/Angstrom
Maximum stress component: 9.873874203499896e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[5.88009906e-01 1.28772467e-34 0.00000000e+00]
 [4.11990094e-01 0.00000000e+00 0.00000000e+00]
 [8.80099058e-02 5.00000000e-01 0.00000000e+00]
 [9.11990094e-01 5.00000000e-01 1.27188431e-35]
 [6.88550473e-01 4.28963603e-36 5.00000000e-01]
 [3.11449527e-01 4.81944108e-37 5.00000000e-01]
 [1.88550473e-01 5.00000000e-01 5.00000000e-01]
 [8.11449527e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[7.90852782684014, 8.356091988151893e-36, 0.0], [-6.253508744413082e-36, 2.6962968468108506, 0.0], [0.0, 0.0, 2.540643348366825]])
forces =  [[-2.47809000e-09 -2.61833156e-45  6.26316941e-32]
 [ 2.47809000e-09  2.61833156e-45  0.00000000e+00]
 [-2.47809000e-09 -2.61833156e-45  0.00000000e+00]
 [ 2.47809000e-09  2.61833156e-45  0.00000000e+00]
 [-3.60191643e-09 -3.80575825e-45  9.39475412e-32]
 [ 3.60191643e-09  3.80575825e-45  0.00000000e+00]
 [-3.60191643e-09 -3.80575825e-45  0.00000000e+00]
 [ 3.60191643e-09  3.80575825e-45  0.00000000e+00]]
stress =  [-7.62757329e-10 -5.48736992e-10 -9.87387420e-10  0.00000000e+00
  0.00000000e+00  2.31215583e-33]
energy per atom =  -8.252148685747237
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0