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_2005SiII_SiC__MO_408791041969_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 14:43:32      -14.579438        2.5022
BFGS:    1 14:43:32      -14.708681        1.1470
BFGS:    2 14:43:32      -14.747248        0.1492
BFGS:    3 14:43:32      -14.747970        0.0109
BFGS:    4 14:43:32      -14.747974        0.0001
BFGS:    5 14:43:32      -14.747974        0.0000
BFGS:    6 14:43:32      -14.747974        0.0000
Minimization converged after 6 steps.
Maximum force component: 1.9736733643508854e-30 eV/Angstrom
Maximum stress component: 6.675740798870049e-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 1.02855756e-37]]
cellpar =  Cell([[2.5551607403988448, -1.638349076187488e-19, 5.458898886082463e-42], [-1.2775803701994224, 2.2128341119380543, -5.4012673538988786e-42], [-4.918770203578175e-38, -2.827612463277929e-38, 3.988499999999999]])
forces =  [[-1.97367336e-30  1.67288422e-30 -6.23646925e-72]
 [ 1.97367336e-30 -1.67288422e-30  6.23646925e-72]]
stress =  [-6.67574080e-14 -6.67574080e-14  6.08069080e-74 -4.73270851e-52
 -8.23277797e-52  1.55186275e-29]
energy per atom =  -7.373986988501172
===============================================
==== 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 14:43:33      -14.567028        2.5987
BFGS:    1 14:43:33      -14.706120        1.1842
BFGS:    2 14:43:33      -14.747153        0.1586
BFGS:    3 14:43:33      -14.747969        0.0119
BFGS:    4 14:43:33      -14.747974        0.0001
BFGS:    5 14:43:33      -14.747974        0.0000
BFGS:    6 14:43:33      -14.747974        0.0000
Minimization converged after 6 steps.
Maximum force component: 2.9093638677456298e-31 eV/Angstrom
Maximum stress component: 1.177093477744904e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 1.22327751e-40]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.5551607403988306, -4.714079491175607e-18, 1.6173260234809867e-43], [-1.2775803701994153, 2.2128341119380424, -1.6172828153428362e-43], [-9.816200261807184e-38, 5.313246070800688e-38, 3.3068999999999975]])
forces =  [[ 1.67972201e-31 -2.90936387e-31  2.12635198e-74]
 [ 1.67972201e-31 -2.90936387e-31  2.12635198e-74]]
stress =  [-1.17709348e-13 -1.17709348e-13  2.82270962e-79  1.89125383e-51
 -3.49408367e-51 -3.74142551e-29]
energy per atom =  -7.373986988501169
===============================================
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