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 18:00:45      -14.579438         2.502201
BFGS:    1 18:00:45      -14.708681         1.147009
BFGS:    2 18:00:45      -14.747248         0.149244
BFGS:    3 18:00:45      -14.747970         0.010855
BFGS:    4 18:00:45      -14.747974         0.000115
BFGS:    5 18:00:45      -14.747974         0.000000
BFGS:    6 18:00:45      -14.747974         0.000000
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 1.03451538e-36]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.5551607373187224, 2.235879278991634e-18, 1.75146372086721e-49], [-1.2775803686593612, 2.21283410927059, -1.9308397830000991e-38], [-1.916866533829951e-40, 1.47562481267674e-35, 3.988499999999999]])
forces =  [[ 5.03916603e-31 -2.90936386e-31  2.53860670e-69]
 [-5.03916603e-31  2.90936386e-31 -2.53860670e-69]]
stress =  [-7.06217032e-14 -7.06217032e-14  2.36379022e-71  2.61279021e-49
 -3.39406743e-54 -1.33851569e-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 18:00:47      -14.567028         2.598707
BFGS:    1 18:00:47      -14.706120         1.184248
BFGS:    2 18:00:47      -14.747153         0.158570
BFGS:    3 18:00:47      -14.747969         0.011869
BFGS:    4 18:00:47      -14.747974         0.000133
BFGS:    5 18:00:47      -14.747974         0.000000
BFGS:    6 18:00:47      -14.747974         0.000000
Minimization converged after 6 steps.
Maximum force component: 5.754274492059815e-54 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 4.48415509e-44]
 [6.66666663e-01 3.33333337e-01 2.35098870e-38]]
cellpar =  Cell([[2.555160737318707, 1.4476446318842325e-17, -1.2385177149185375e-38], [-1.2775803686593534, 2.212834109270578, -2.306819130514196e-40], [6.43905565990144e-36, 5.534925835669905e-36, 3.3068999999999975]])
forces =  [[-1.12044796e-89 -9.63122034e-90 -5.75427449e-54]
 [ 1.12044796e-89  9.63122034e-90  5.75427449e-54]]
stress =  [-1.24045695e-13 -1.24045695e-13  2.60903737e-75  2.07621556e-49
  2.41536526e-49 -3.57132740e-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