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 17:58:23       -9.324380        22.875922
BFGS:    1 17:58:23      -10.165158         2.858446
BFGS:    2 17:58:23      -10.204943         2.714290
BFGS:    3 17:58:23      -10.428630         1.781208
BFGS:    4 17:58:23      -10.565298         0.971588
BFGS:    5 17:58:23      -10.626618         0.272130
BFGS:    6 17:58:23      -10.632393         0.027147
BFGS:    7 17:58:23      -10.632453         0.000885
BFGS:    8 17:58:23      -10.632453         0.000003
BFGS:    9 17:58:23      -10.632453         0.000000
Minimization converged after 9 steps.
Maximum force component: 2.4857617590340422e-31 eV/Angstrom
Maximum stress component: 2.8903999258572107e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 1.25386064e-37]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.7500311731175704, 3.978099116544146e-17, -1.0165182386757897e-37], [-1.3750155865587852, 2.3815968571189376, 3.84150798508855e-38], [2.358542268836514e-36, 8.529786386062286e-37, 3.988499999999999]])
forces =  [[ 9.03913367e-32 -7.82811939e-32 -2.93328040e-69]
 [ 2.48576176e-31 -1.95702985e-31 -5.99935254e-67]]
stress =  [-2.89039993e-11 -2.89039993e-11 -2.28582315e-83  6.18139500e-48
  1.70919654e-47  5.01441833e-27]
energy per atom =  -5.31622669082347
===============================================
==== 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 17:58:25       -9.209025        24.531186
BFGS:    1 17:58:25      -10.150783         2.905899
BFGS:    2 17:58:25      -10.188912         2.769562
BFGS:    3 17:58:25      -10.417851         1.831032
BFGS:    4 17:58:25      -10.559245         1.016349
BFGS:    5 17:58:25      -10.624804         0.312195
BFGS:    6 17:58:25      -10.632368         0.032192
BFGS:    7 17:58:25      -10.632453         0.001196
BFGS:    8 17:58:25      -10.632453         0.000005
BFGS:    9 17:58:25      -10.632453         0.000000
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 3.13465160e-37]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.750031173077266, -6.53161315716741e-17, 5.2041287397221195e-39], [-1.375015586538633, 2.3815968570840336, 3.821294137525547e-37], [-8.398098006271065e-39, -1.1012336582659936e-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  4.37311386e-75 -2.51991658e-46
 -1.92170901e-49 -1.20273491e-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