element(s):
['C']
AFLOW prototype label:
A_hP2_191_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.4677', '1.6162824']
Parameter values for parameter set 1:
['2.4647', '1.3417049']
model name:
Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.        ]]
spacegroup =  191
cell =  [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:43:32      -14.705116        1.2995
BFGS:    1 14:43:32      -14.740449        0.6126
BFGS:    2 14:43:32      -14.751200        0.0433
BFGS:    3 14:43:32      -14.751256        0.0016
BFGS:    4 14:43:32      -14.751256        0.0000
BFGS:    5 14:43:32      -14.751256        0.0000
Minimization converged after 5 steps.
Maximum force component: 1.4304793016398588e-31 eV/Angstrom
Maximum stress component: 4.3176250095994226e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[0.33333333 0.66666667 0.        ]
 [0.66666666 0.33333334 0.        ]]
cellpar =  Cell([[2.5126486185005965, -1.0304728633258413e-17, -2.7920801668507137e-53], [-1.2563243092502983, 2.1760175344053905, 6.018211275427812e-42], [-2.78379425090029e-53, -4.612708048716401e-37, 3.988499999999999]])
forces =  [[-8.25887610e-32 -1.43047930e-31 -6.94031383e-54]
 [ 8.25887610e-32  1.43047930e-31  6.94031383e-54]]
stress =  [-4.31762501e-11 -4.31762501e-11  5.70372887e-75 -4.99334177e-48
 -9.73837658e-64  3.73613622e-27]
energy per atom =  -7.375628139804141
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.        ]]
spacegroup =  191
cell =  [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:43:33      -14.698569        1.3917
BFGS:    1 14:43:33      -14.739008        0.6524
BFGS:    2 14:43:33      -14.751184        0.0489
BFGS:    3 14:43:33      -14.751256        0.0019
BFGS:    4 14:43:33      -14.751256        0.0000
BFGS:    5 14:43:33      -14.751256        0.0000
Minimization converged after 5 steps.
Maximum force component: 7.365471349836563e-52 eV/Angstrom
Maximum stress component: 8.490714014460265e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 1.00700683e-36]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.5126486184897, 7.42869785425245e-19, -1.743695511181144e-41], [-1.25632430924485, 2.1760175343959545, 1.7438664599228808e-41], [7.990114763448108e-37, -4.9012067283335725e-37, 3.3068999999999975]])
forces =  [[-1.77964140e-88  1.09164770e-88 -7.36547135e-52]
 [ 1.77964140e-88 -1.09164770e-88  7.36547135e-52]]
stress =  [-8.49071401e-11 -8.49071401e-11  3.84743747e-71 -1.25842162e-47
  2.05152195e-47  6.40324846e-27]
energy per atom =  -7.375628139804147
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1