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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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       -9.296353       22.9924
BFGS:    1 14:43:31      -10.148246        2.9493
BFGS:    2 14:43:31      -10.190496        2.7939
BFGS:    3 14:43:31      -10.420276        1.8265
BFGS:    4 14:43:31      -10.560391        0.9970
BFGS:    5 14:43:31      -10.623627        0.2861
BFGS:    6 14:43:31      -10.629929        0.0299
BFGS:    7 14:43:31      -10.630001        0.0010
BFGS:    8 14:43:31      -10.630001        0.0000
BFGS:    9 14:43:31      -10.630001        0.0000
Minimization converged after 9 steps.
Maximum force component: 3.470156916081614e-54 eV/Angstrom
Maximum stress component: 4.598238891445932e-11 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 1.00319565e-36]]
cellpar =  Cell([[2.7513698713524946, 1.6851585851534095e-18, -4.79379383710255e-37], [-1.3756849356762473, 2.3827562037983836, 3.3869679344762857e-37], [1.2644950446707292e-35, -1.3156081462974456e-37, 3.988499999999999]])
forces =  [[-1.10016202e-89  1.14463250e-91 -3.47015692e-54]
 [ 1.10016202e-89 -1.14463250e-91  3.47015692e-54]]
stress =  [-4.59823889e-11 -4.59823889e-11  9.97214104e-76 -1.51673074e-48
  1.45780376e-46  1.32770471e-26]
energy per atom =  -5.315000584088764
===============================================
==== 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       -9.180434       24.6468
BFGS:    1 14:43:32      -10.133412        2.9991
BFGS:    2 14:43:32      -10.173939        2.8519
BFGS:    3 14:43:32      -10.409186        1.8780
BFGS:    4 14:43:32      -10.554161        1.0428
BFGS:    5 14:43:32      -10.621718        0.3268
BFGS:    6 14:43:32      -10.629900        0.0353
BFGS:    7 14:43:32      -10.630001        0.0014
BFGS:    8 14:43:32      -10.630001        0.0000
BFGS:    9 14:43:32      -10.630001        0.0000
Minimization converged after 9 steps.
Maximum force component: 8.139180477242732e-31 eV/Angstrom
Maximum stress component: 1.178360278857223e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 3.36975047e-37]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.7513698712913697, 1.0751716844302146e-17, -1.9745914031763077e-36], [-1.3756849356456848, 2.382756203745447, 7.892965713884538e-37], [3.321959886949891e-35, 1.0020179288321472e-35, 3.3068999999999997]])
forces =  [[-8.13918048e-31  4.69915804e-31  5.45080792e-67]
 [ 8.13918048e-31 -4.69915804e-31 -5.45080792e-67]]
stress =  [-1.17836028e-10 -1.17836028e-10 -2.59461479e-80  3.57052867e-46
  1.18372663e-45  8.32031061e-27]
energy per atom =  -5.315000584088766
===============================================
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