element(s):
['C']
AFLOW prototype label:
A_hP4_194_f
Parameter names:
['a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5124', '1.6642254', '0.062750617']
model name:
Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.06275062]]
spacegroup =  194
cell =  [[2.5124, 0, 0], [-1.2562, 2.175802224468, 0], [0, 0, 4.1812]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:25:00      -32.445239       14.4517
BFGS:    1 15:25:00      -34.338752        0.3615
BFGS:    2 15:25:00      -34.340115        0.4923
BFGS:    3 15:25:00      -34.342556        0.6721
BFGS:    4 15:25:00      -34.345044        0.2715
BFGS:    5 15:25:00      -34.345230        0.0898
BFGS:    6 15:25:00      -34.345249        0.0071
BFGS:    7 15:25:00      -34.345249        0.0003
BFGS:    8 15:25:00      -34.345249        0.0001
BFGS:    9 15:25:00      -34.345249        0.0000
BFGS:   10 15:25:00      -34.345249        0.0000
Minimization converged after 10 steps.
Maximum force component: 2.385991965894948e-09 eV/Angstrom
Maximum stress component: 7.218957104278734e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C']
basis =  [[0.33333333 0.66666667 0.06321519]
 [0.66666666 0.33333334 0.56321519]
 [0.66666666 0.33333334 0.93678481]
 [0.33333333 0.66666667 0.43678481]]
cellpar =  Cell([[2.55382593066891, -1.2274140875498546e-18, 4.790318613024268e-37], [-1.276912965334455, 2.2116781328027133, 7.185828304105087e-37], [7.094257892447644e-37, -1.8050555786878246e-36, 4.196438983244643]])
forces =  [[ 6.71537812e-31 -1.45392201e-31 -2.38599197e-09]
 [-6.29566699e-31  5.08872704e-31 -2.38599197e-09]
 [-5.45624472e-31  1.45392201e-31  2.38599197e-09]
 [ 4.93160581e-31 -2.72610377e-31  2.38599197e-09]]
stress =  [ 7.21895710e-10  7.21895710e-10  6.78986787e-10  1.01817916e-32
 -7.66755669e-34 -1.11710860e-26]
energy per atom =  -8.478076278321618
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0