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 18:00:44      -14.705116         1.299470
BFGS:    1 18:00:44      -14.740449         0.612616
BFGS:    2 18:00:44      -14.751200         0.043310
BFGS:    3 18:00:44      -14.751256         0.001608
BFGS:    4 18:00:44      -14.751256         0.000004
BFGS:    5 18:00:44      -14.751256         0.000000
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 =  [[3.33333330e-01 6.66666670e-01 9.40395481e-38]
 [6.66666663e-01 3.33333337e-01 1.34692061e-39]]
cellpar =  Cell([[2.5126486185005965, -7.165108166729376e-18, -1.5044223205381174e-42], [-1.2563243092502983, 2.1760175344053905, 1.504813816328778e-42], [9.674908854383762e-38, -6.666245965188935e-38, 3.988499999999999]])
forces =  [[-8.25887610e-32 -1.43047930e-31  2.77612553e-53]
 [ 8.25887610e-32  1.43047930e-31 -2.77612553e-53]]
stress =  [-4.31762501e-11 -4.31762501e-11  9.86772816e-74 -7.21633454e-49
  1.04732678e-48  5.00373518e-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 18:00:46      -14.698569         1.391693
BFGS:    1 18:00:46      -14.739008         0.652427
BFGS:    2 18:00:46      -14.751184         0.048926
BFGS:    3 18:00:46      -14.751256         0.001929
BFGS:    4 18:00:46      -14.751256         0.000006
BFGS:    5 18:00:46      -14.751256         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 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 3.91831450e-39]
 [6.66666663e-01 3.33333337e-01 4.59818117e-38]]
cellpar =  Cell([[2.5126486184897, 7.564265960671352e-19, 1.211035409117406e-86], [-1.25632430924485, 2.1760175343959545, -2.4322050057588066e-87], [4.765802303481138e-109, 1.0554651486615879e-108, 3.3068999999999975]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-8.49071401e-11 -8.49071401e-11  1.68480256e-74  4.08074895e-69
  3.72003396e-70  7.71881141e-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