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 14:44:48      -15.942911        0.6416
BFGS:    1 14:44:48      -15.951865        0.3373
BFGS:    2 14:44:48      -15.955398        0.0128
BFGS:    3 14:44:48      -15.955404        0.0003
BFGS:    4 14:44:48      -15.955404        0.0000
BFGS:    5 14:44:48      -15.955404        0.0000
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 3.33791402e-37]]
cellpar =  Cell([[2.4920489397972534, 3.158414314120409e-18, -3.44159965866401e-85], [-1.2460244698986267, 2.158177689338498, -3.0517309473309795e-85], [3.3736220963898934e-107, 1.9549825915186073e-107, 3.988499999999999]])
forces =  [[-5.73381662e-31  4.25625501e-31  4.44180085e-52]
 [ 5.73381662e-31 -4.25625501e-31 -4.44180085e-52]]
stress =  [-3.82677344e-13 -3.82677344e-13  3.10104223e-72  1.26399569e-67
  1.99027705e-68  5.07514847e-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 14:44:49      -15.939590        0.7233
BFGS:    1 14:44:49      -15.950950        0.3785
BFGS:    2 14:44:49      -15.955395        0.0161
BFGS:    3 14:44:49      -15.955404        0.0004
BFGS:    4 14:44:49      -15.955404        0.0000
BFGS:    5 14:44:49      -15.955404        0.0000
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 =  [[3.33333330e-01 6.66666670e-01 3.07443538e-38]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.4920489397970207, 3.711994670910861e-18, 2.935398848486282e-50], [-1.2460244698985103, 2.158177689338297, -2.935398797099847e-50], [-6.141937496675357e-42, 3.546049267051374e-42, 3.3068999999999975]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.13032041e-12 -1.13032041e-12  4.96475028e-74  1.21206322e-54
 -2.09935508e-54 -3.44893976e-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