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_ErhartAlbe_2005_SiC__MO_903987585848_005
==== 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      -14.579438        2.5022
BFGS:    1 14:44:48      -14.708681        1.1470
BFGS:    2 14:44:48      -14.747248        0.1492
BFGS:    3 14:44:48      -14.747970        0.0109
BFGS:    4 14:44:48      -14.747974        0.0001
BFGS:    5 14:44:48      -14.747974        0.0000
BFGS:    6 14:44:48      -14.747974        0.0000
Minimization converged after 6 steps.
Maximum force component: 5.039166030566088e-31 eV/Angstrom
Maximum stress component: 7.062170319347886e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 2.98943672e-44]
 [6.66666663e-01 3.33333337e-01 1.65671175e-37]]
cellpar =  Cell([[2.5551607373187224, 2.235879278991634e-18, -5.4588968920331086e-42], [-1.2775803686593612, 2.21283410927059, 5.458896892022646e-42], [4.765420885989982e-38, -2.751317031328181e-38, 3.988499999999999]])
forces =  [[ 5.03916603e-31 -2.90936386e-31 -1.43543678e-72]
 [-5.03916603e-31  2.90936386e-31  1.43543678e-72]]
stress =  [-7.06217032e-14 -7.06217032e-14  1.56265518e-73 -4.87157314e-52
  8.43781220e-52 -1.51325026e-29]
energy per atom =  -7.373987068939557
===============================================
==== 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      -14.567028        2.5987
BFGS:    1 14:44:49      -14.706120        1.1842
BFGS:    2 14:44:49      -14.747153        0.1586
BFGS:    3 14:44:49      -14.747969        0.0119
BFGS:    4 14:44:49      -14.747974        0.0001
BFGS:    5 14:44:49      -14.747974        0.0000
BFGS:    6 14:44:49      -14.747974        0.0000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.2404569529675085e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 6.12236641e-41]
 [6.66666663e-01 3.33333337e-01 1.25324840e-37]]
cellpar =  Cell([[2.555160737318707, 1.0200877540534809e-17, 4.724541009514388e-44], [-1.2775803686593534, 2.212834109270578, 4.724541220490253e-44], [-2.2889971108333e-41, -4.1375824134670954e-41, 3.3068999999999975]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.24045695e-13 -1.24045695e-13  7.40680253e-74 -1.55205566e-54
 -8.58629648e-55 -3.77849207e-29]
energy per atom =  -7.3739870689395595
===============================================
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