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_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
==== 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 16:59:02      -15.942911         0.641555
BFGS:    1 16:59:02      -15.951865         0.337262
BFGS:    2 16:59:02      -15.955398         0.012847
BFGS:    3 16:59:02      -15.955404         0.000272
BFGS:    4 16:59:02      -15.955404         0.000000
BFGS:    5 16:59:02      -15.955404         0.000000
Minimization converged after 5 steps.
Maximum force component: 5.733816615635279e-31 eV/Angstrom
Maximum stress component: 3.8267734353619024e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 0.00000000e+00]
 [6.66666663e-01 3.33333337e-01 9.79578626e-39]]
cellpar =  Cell([[2.4920489397972534, 3.1584143747463306e-18, -6.969959716848359e-54], [-1.2460244698986267, 2.158177689338498, -2.5688700067364926e-41], [-1.5555071742773518e-53, 2.1925768167046397e-37, 3.988499999999999]])
forces =  [[-5.73381662e-31  4.25625501e-31 -5.06620280e-72]
 [ 5.73381662e-31 -4.25625501e-31  5.06620280e-72]]
stress =  [-3.82677344e-13 -3.82677344e-13  2.16015034e-73  2.10367174e-50
 -3.16835424e-66  7.43188730e-29]
energy per atom =  -7.97770186133954
===============================================
==== 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 16:59:03      -15.939590         0.723288
BFGS:    1 16:59:03      -15.950950         0.378511
BFGS:    2 16:59:03      -15.955395         0.016098
BFGS:    3 16:59:03      -15.955404         0.000382
BFGS:    4 16:59:03      -15.955404         0.000000
BFGS:    5 16:59:03      -15.955404         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.1303204123393644e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[0.33333333 0.66666667 0.        ]
 [0.66666666 0.33333334 0.        ]]
cellpar =  Cell([[2.4920489397970207, 3.711994670910861e-18, -9.393276315156103e-49], [-1.2460244698985103, 2.158177689338297, 9.39327615071951e-49], [1.965419998936114e-40, -1.0992754875585276e-40, 3.3068999999999975]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.13032041e-12 -1.13032041e-12  1.27358663e-74 -3.75739672e-53
  6.71793627e-53 -3.33995566e-28]
energy per atom =  -7.977701861339533
===============================================
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