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_GW_GaoWeber_2002_SiC__SM_606253546840_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 14:43:31       -9.324380       22.8759
BFGS:    1 14:43:31      -10.165158        2.8584
BFGS:    2 14:43:31      -10.204943        2.7143
BFGS:    3 14:43:31      -10.428630        1.7812
BFGS:    4 14:43:31      -10.565298        0.9716
BFGS:    5 14:43:31      -10.626618        0.2721
BFGS:    6 14:43:31      -10.632393        0.0271
BFGS:    7 14:43:31      -10.632453        0.0009
BFGS:    8 14:43:31      -10.632453        0.0000
BFGS:    9 14:43:31      -10.632453        0.0000
Minimization converged after 9 steps.
Maximum force component: 1.2146335868007237e-31 eV/Angstrom
Maximum stress component: 2.8906031517271913e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 9.56619752e-43]
 [6.66666663e-01 3.33333337e-01 1.50588690e-36]]
cellpar =  Cell([[2.7500311731175677, 7.882108442841849e-17, 2.392242974530961e-39], [-1.3750155865587839, 2.3815968571189354, 1.0462963072469287e-39], [6.750539748040093e-37, -3.96330167767567e-37, 3.988499999999999]])
forces =  [[ 1.20692699e-31 -5.24834982e-32  5.55737825e-71]
 [-1.21463359e-31  5.38183208e-32 -5.49873608e-71]]
stress =  [-2.89060315e-11 -2.89060315e-11  4.62302942e-80 -2.87234106e-48
  4.89234837e-48 -1.16265645e-26]
energy per atom =  -5.316226690823466
===============================================
==== 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 14:43:32       -9.209025       24.5312
BFGS:    1 14:43:32      -10.150783        2.9059
BFGS:    2 14:43:32      -10.188912        2.7696
BFGS:    3 14:43:32      -10.417851        1.8310
BFGS:    4 14:43:32      -10.559245        1.0163
BFGS:    5 14:43:32      -10.624804        0.3122
BFGS:    6 14:43:32      -10.632368        0.0322
BFGS:    7 14:43:32      -10.632453        0.0012
BFGS:    8 14:43:32      -10.632453        0.0000
BFGS:    9 14:43:32      -10.632453        0.0000
Minimization converged after 9 steps.
Maximum force component: 1.8078267338164443e-31 eV/Angstrom
Maximum stress component: 7.567069962883747e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 6.12236641e-40]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.750031173077266, -6.53161315716741e-17, -1.719907064593578e-37], [-1.375015586538633, 2.3815968570840336, 3.443453187046045e-37], [5.812994938642499e-36, -1.0494219295501192e-35, 3.3068999999999997]])
forces =  [[ 1.80782673e-31 -4.29377856e-48 -5.75427449e-54]
 [-1.80782673e-31  4.29377856e-48  5.75427449e-54]]
stress =  [-7.56706996e-11 -7.56706996e-11  8.20625782e-75 -2.40135751e-46
  1.33016842e-46 -1.27404119e-26]
energy per atom =  -5.316226690823464
===============================================
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