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_Tersoff_1994_SiC__MO_794973922560_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       -9.692247        5.7641
BFGS:    1 14:44:48      -10.166492        3.7807
BFGS:    2 14:44:48      -10.459512        2.1312
BFGS:    3 14:44:48      -10.602299        0.7688
BFGS:    4 14:44:48      -10.626767        0.1110
BFGS:    5 14:44:48      -10.627329        0.0072
BFGS:    6 14:44:48      -10.627331        0.0001
BFGS:    7 14:44:48      -10.627331        0.0000
BFGS:    8 14:44:48      -10.627331        0.0000
Minimization converged after 8 steps.
Maximum force component: 7.969101171904902e-31 eV/Angstrom
Maximum stress component: 3.3767525830706185e-14 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 5.05462690e-37]]
cellpar =  Cell([[2.6938762356919295, -3.359711967639234e-17, -9.106663973209761e-54], [-1.3469381178459647, 2.3329652547604063, 9.215846594170896e-42], [6.788159422476711e-54, 1.0065876843117186e-37, 3.988499999999999]])
forces =  [[-7.96910117e-31  1.53365424e-31 -1.11045021e-52]
 [-8.85455686e-32  1.53365424e-31  1.11045021e-52]]
stress =  [-3.37675258e-14 -3.37675258e-14 -1.38563981e-72  8.52199464e-52
 -3.17576667e-67  1.47722732e-29]
energy per atom =  -5.313665613007521
===============================================
==== 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       -9.663960        5.8629
BFGS:    1 14:44:49      -10.147422        3.8665
BFGS:    2 14:44:49      -10.448434        2.2055
BFGS:    3 14:44:49      -10.598111        0.8325
BFGS:    4 14:44:49      -10.626640        0.1228
BFGS:    5 14:44:49      -10.627328        0.0086
BFGS:    6 14:44:49      -10.627331        0.0001
BFGS:    7 14:44:49      -10.627331        0.0000
BFGS:    8 14:44:49      -10.627331        0.0000
Minimization converged after 8 steps.
Maximum force component: 3.984550585952415e-31 eV/Angstrom
Maximum stress component: 8.492343321979243e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 1.79997647e-37]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.693876235691905, -1.2219434998869286e-17, 1.1129609503937656e-40], [-1.3469381178459525, 2.3329652547603854, 7.026587999258706e-38], [-7.466461736087467e-37, 2.9057871003204347e-37, 3.3068999999999957]])
forces =  [[-3.98455059e-31  7.66827118e-32  2.29495071e-69]
 [ 4.42727843e-32 -7.66827118e-32 -2.30958357e-69]]
stress =  [-8.49234332e-14 -8.49234332e-14 -4.18882503e-73  7.46225821e-51
 -1.91743798e-50  2.02369306e-29]
energy per atom =  -5.313665613007517
===============================================
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