element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP8_186_ab_ab
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0934', '3.2733562', '0.00019436728', '0.18764075', '0.74957521', '0.93758968']
model name:
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'Si', 'Si']
representative atom coordinates =  [[0.0000000e+00 0.0000000e+00 1.9436728e-04]
 [3.3333333e-01 6.6666667e-01 7.4957521e-01]
 [0.0000000e+00 0.0000000e+00 1.8764075e-01]
 [3.3333333e-01 6.6666667e-01 9.3758968e-01]]
spacegroup =  186
cell =  [[3.0934, 0, 0], [-1.5467, 2.6789629840668, 0], [0, 0, 10.1258]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:12:14      -51.207626         1.000722
BFGS:    1 12:12:14      -51.245214         0.910521
BFGS:    2 12:12:14      -51.352758         0.642337
BFGS:    3 12:12:14      -51.426501         0.397491
BFGS:    4 12:12:14      -51.465214         0.206731
BFGS:    5 12:12:14      -51.470685         0.075265
BFGS:    6 12:12:14      -51.470852         0.031762
BFGS:    7 12:12:14      -51.470895         0.010967
BFGS:    8 12:12:14      -51.470897         0.010476
BFGS:    9 12:12:14      -51.470918         0.005531
BFGS:   10 12:12:14      -51.470921         0.002531
BFGS:   11 12:12:14      -51.470921         0.000834
BFGS:   12 12:12:14      -51.470921         0.000239
BFGS:   13 12:12:15      -51.470921         0.000043
BFGS:   14 12:12:15      -51.470921         0.000006
BFGS:   15 12:12:15      -51.470921         0.000000
BFGS:   16 12:12:15      -51.470921         0.000000
BFGS:   17 12:12:15      -51.470921         0.000000
Minimization converged after 17 steps.
Maximum force component: 1.76824244135787e-09 eV/Angstrom
Maximum stress component: 8.36306205597372e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si']
basis =  [[3.70138567e-36 0.00000000e+00 1.82033804e-09]
 [1.96395087e-35 0.00000000e+00 5.00000002e-01]
 [3.33333333e-01 6.66666667e-01 7.50000002e-01]
 [6.66666667e-01 3.33333333e-01 2.50000002e-01]
 [1.79648648e-36 0.00000000e+00 1.87500002e-01]
 [0.00000000e+00 5.38009075e-36 6.87500002e-01]
 [3.33333333e-01 6.66666667e-01 9.37500002e-01]
 [6.66666667e-01 3.33333333e-01 4.37500002e-01]]
cellpar =  Cell([[3.026135526959034, 1.7449825915540666e-17, -1.4293202722944663e-36], [-1.513067763479517, 2.620710241641133, -2.8397849455888247e-36], [-6.754672083423097e-36, -1.1725693243268433e-35, 9.883317244934355]])
forces =  [[-4.97333336e-31  1.72281321e-31  6.06885431e-10]
 [ 3.97866669e-31 -1.72281321e-31  6.06885431e-10]
 [-3.97866669e-31 -2.10015956e-45  1.76824244e-09]
 [ 1.98933334e-31 -3.44562642e-31  1.76824244e-09]
 [ 4.97333336e-31 -1.72281321e-31 -1.24309096e-09]
 [-1.09413334e-30  5.16843963e-31 -1.24309096e-09]
 [ 3.97866669e-31 -3.44562642e-31 -1.13202359e-09]
 [-1.98933334e-31  1.72281321e-31 -1.13202359e-09]]
stress =  [-2.00660736e-11 -2.00660736e-11  8.36306206e-11 -2.85528832e-33
  5.49500492e-34  4.27162780e-27]
energy per atom =  -6.433865163222363
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0