element(s): ['C', 'Si'] AFLOW prototype label: AB_hP16_186_a3b_a3b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0944', '6.5432717', '0.093915855', '8.6112634e-05', '0.84410353', '0.21875375', '0.46888551', '0.12501023', '0.75009154', '0.37515347'] model name: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.3915855e-02] [3.3333333e-01 6.6666667e-01 3.4410353e-01] [3.3333333e-01 6.6666667e-01 7.1875375e-01] [3.3333333e-01 6.6666667e-01 9.6888551e-01] [0.0000000e+00 0.0000000e+00 8.6112634e-05] [3.3333333e-01 6.6666667e-01 6.2501023e-01] [3.3333333e-01 6.6666667e-01 2.5009154e-01] [3.3333333e-01 6.6666667e-01 8.7515347e-01]] spacegroup = 186 cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 20.2475]] ========================================= Step Time Energy fmax BFGS: 0 15:26:49 -98.459538 0.5904 BFGS: 1 15:26:49 -98.472784 0.5575 BFGS: 2 15:26:49 -98.533804 0.4099 BFGS: 3 15:26:49 -98.577650 0.4099 BFGS: 4 15:26:49 -98.609477 0.4339 BFGS: 5 15:26:49 -98.628936 0.3120 BFGS: 6 15:26:49 -98.633477 0.1363 BFGS: 7 15:26:49 -98.634304 0.0449 BFGS: 8 15:26:49 -98.634524 0.0274 BFGS: 9 15:26:49 -98.634579 0.0219 BFGS: 10 15:26:49 -98.634631 0.0092 BFGS: 11 15:26:49 -98.634643 0.0063 BFGS: 12 15:26:49 -98.634645 0.0050 BFGS: 13 15:26:49 -98.634646 0.0046 BFGS: 14 15:26:49 -98.634649 0.0038 BFGS: 15 15:26:49 -98.634652 0.0048 BFGS: 16 15:26:49 -98.634655 0.0041 BFGS: 17 15:26:49 -98.634656 0.0018 BFGS: 18 15:26:49 -98.634656 0.0004 BFGS: 19 15:26:49 -98.634656 0.0000 BFGS: 20 15:26:49 -98.634656 0.0000 BFGS: 21 15:26:49 -98.634656 0.0000 BFGS: 22 15:26:49 -98.634656 0.0000 BFGS: 23 15:26:49 -98.634656 0.0000 BFGS: 24 15:26:49 -98.634656 0.0000 BFGS: 25 15:26:49 -98.634656 0.0000 BFGS: 26 15:26:49 -98.634656 0.0000 BFGS: 27 15:26:49 -98.634656 0.0000 BFGS: 28 15:26:49 -98.634656 0.0000 Minimization converged after 28 steps. Maximum force component: 4.17399631524873e-09 eV/Angstrom Maximum stress component: 1.9859171551904596e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.36427261e-35 0.00000000e+00 9.38749997e-02] [0.00000000e+00 1.57751198e-35 5.93875000e-01] [3.33333333e-01 6.66666667e-01 3.43875000e-01] [6.66666667e-01 3.33333333e-01 8.43875000e-01] [3.33333333e-01 6.66666667e-01 7.18875000e-01] [6.66666667e-01 3.33333333e-01 2.18875000e-01] [3.33333333e-01 6.66666667e-01 9.68875000e-01] [6.66666667e-01 3.33333333e-01 4.68875000e-01] [0.00000000e+00 1.08282471e-36 1.24999702e-04] [2.48962205e-36 0.00000000e+00 5.00125000e-01] [3.33333333e-01 6.66666667e-01 6.25125000e-01] [6.66666667e-01 3.33333333e-01 1.25125000e-01] [3.33333333e-01 6.66666667e-01 2.50125000e-01] [6.66666667e-01 3.33333333e-01 7.50125000e-01] [3.33333333e-01 6.66666667e-01 8.75125000e-01] [6.66666667e-01 3.33333333e-01 3.75125000e-01]] cellpar = Cell([[3.055450606246467, 7.046784238974617e-18, -7.455925320410236e-37], [-1.5277253031232334, 2.646097845018003, -2.494200552807828e-36], [-7.387658001933426e-36, -2.1835996305163146e-35, 19.958119785606353]]) forces = [[-1.50645346e-31 4.34875654e-31 -1.75439476e-09] [ 2.00860461e-31 3.47900524e-31 -1.75439476e-09] [ 1.15793403e-45 3.42255195e-45 -3.12821549e-09] [ 1.15793403e-45 3.42255195e-45 -3.12821549e-09] [-2.00860461e-31 3.47900524e-31 -4.72681019e-10] [ 1.15494765e-30 -6.08825916e-31 -4.72681019e-10] [ 3.51505807e-31 8.69751309e-32 -2.49947317e-09] [-1.00430230e-31 1.73950262e-31 -2.49947317e-09] [ 5.02151152e-32 8.69751309e-32 3.28066797e-09] [ 3.26398249e-31 1.30462696e-31 3.28066797e-09] [-7.53226728e-32 1.30462696e-31 -9.65438146e-11] [ 5.02151152e-31 -1.73950262e-31 -9.65438146e-11] [ 4.01720922e-31 -6.95801047e-31 4.17399632e-09] [-7.64995896e-31 -6.65903346e-32 4.17399632e-09] [-3.01290691e-31 -1.73950262e-31 4.96641450e-10] [-1.10473254e-30 5.21850785e-31 4.96641450e-10]] stress = [ 1.09551958e-10 1.09551958e-10 1.98591716e-10 4.97913217e-33 -8.62410990e-33 -1.35771446e-26] energy per atom = -6.164666030249169 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0