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:
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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 17:58:24       -9.663489         5.916137
BFGS:    1 17:58:24      -10.149579         3.870838
BFGS:    2 17:58:25      -10.449605         2.184403
BFGS:    3 17:58:25      -10.596516         0.799985
BFGS:    4 17:58:25      -10.622677         0.118974
BFGS:    5 17:58:25      -10.623317         0.008134
BFGS:    6 17:58:25      -10.623320         0.000092
BFGS:    7 17:58:25      -10.623320         0.000000
BFGS:    8 17:58:25      -10.623320         0.000000
Minimization converged after 8 steps.
Maximum force component: 2.6575901927025566e-31 eV/Angstrom
Maximum stress component: 5.726883926750613e-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 1.53594867e-36]]
cellpar =  Cell([[2.6951166423520414, 1.9423406438784365e-17, 2.3764044351840277e-46], [-1.3475583211760207, 2.3340394784390863, 1.2821621239283847e-39], [-1.8176331234274278e-40, 4.968448426879296e-38, 3.988499999999999]])
forces =  [[-2.65759019e-31  1.53436041e-31  8.42872822e-71]
 [ 2.65759019e-31 -1.53436041e-31 -8.42872822e-71]]
stress =  [-5.72688393e-14 -5.72688393e-14 -6.20232555e-80  7.13394194e-52
 -2.60984679e-54 -3.25071685e-32]
energy per atom =  -5.311659793617391
===============================================
==== 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 17:58:27       -9.634454         6.018573
BFGS:    1 17:58:27      -10.130054         3.958946
BFGS:    2 17:58:27      -10.438251         2.260007
BFGS:    3 17:58:27      -10.592163         0.864613
BFGS:    4 17:58:27      -10.622536         0.131322
BFGS:    5 17:58:27      -10.623315         0.009622
BFGS:    6 17:58:27      -10.623320         0.000120
BFGS:    7 17:58:27      -10.623320         0.000000
BFGS:    8 17:58:27      -10.623320         0.000000
Minimization converged after 8 steps.
Maximum force component: 4.872248686621288e-31 eV/Angstrom
Maximum stress component: 1.3641026364234864e-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 3.41168868e-38]]
cellpar =  Cell([[2.695116642352005, 4.993679798776486e-18, 3.834583953119247e-43], [-1.3475583211760025, 2.334039478439055, -6.747717758756186e-39], [-1.8322379517587812e-37, 3.072155819493503e-36, 3.3068999999999957]])
forces =  [[-4.87224869e-31  2.30154062e-31 -4.15520062e-68]
 [-2.21465849e-31 -2.30154062e-31  6.65325927e-70]]
stress =  [-1.36410264e-13 -1.36410264e-13 -2.37278304e-85  1.26727021e-49
 -7.55801694e-51 -4.95633795e-30]
energy per atom =  -5.311659793617389
===============================================
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