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 12:42:25 -98.459538 0.590432 BFGS: 1 12:42:25 -98.472784 0.557518 BFGS: 2 12:42:25 -98.533804 0.409904 BFGS: 3 12:42:25 -98.577650 0.409896 BFGS: 4 12:42:25 -98.609477 0.433881 BFGS: 5 12:42:25 -98.628936 0.311954 BFGS: 6 12:42:25 -98.633477 0.136280 BFGS: 7 12:42:25 -98.634304 0.044857 BFGS: 8 12:42:25 -98.634524 0.027381 BFGS: 9 12:42:25 -98.634579 0.021903 BFGS: 10 12:42:25 -98.634631 0.009194 BFGS: 11 12:42:25 -98.634643 0.006253 BFGS: 12 12:42:25 -98.634645 0.005035 BFGS: 13 12:42:25 -98.634646 0.004586 BFGS: 14 12:42:25 -98.634649 0.003757 BFGS: 15 12:42:25 -98.634652 0.004815 BFGS: 16 12:42:25 -98.634655 0.004063 BFGS: 17 12:42:25 -98.634656 0.001845 BFGS: 18 12:42:25 -98.634656 0.000369 BFGS: 19 12:42:25 -98.634656 0.000040 BFGS: 20 12:42:25 -98.634656 0.000020 BFGS: 21 12:42:25 -98.634656 0.000010 BFGS: 22 12:42:25 -98.634656 0.000007 BFGS: 23 12:42:25 -98.634656 0.000006 BFGS: 24 12:42:25 -98.634656 0.000002 BFGS: 25 12:42:25 -98.634656 0.000001 BFGS: 26 12:42:25 -98.634656 0.000000 BFGS: 27 12:42:25 -98.634656 0.000000 BFGS: 28 12:42:25 -98.634656 0.000000 Minimization converged after 28 steps. Maximum force component: 4.17391281259949e-09 eV/Angstrom Maximum stress component: 1.985953868645688e-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 = [[0.00000000e+00 7.52217394e-35 9.38749997e-02] [1.09759202e-34 0.00000000e+00 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 0.00000000e+00 1.24999702e-04] [0.00000000e+00 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([[3.055450606246464, 6.582886982636353e-18, 5.432354859584807e-36], [-1.527725303123232, 2.646097845018003, 1.0861484776419781e-35], [3.696793994096251e-35, 9.800668569924728e-35, 19.958119785606353]]) forces = [[-2.51075576e-31 2.60925393e-31 -1.75455071e-09] [ 2.00860461e-31 -8.61549411e-45 -1.75455071e-09] [ 1.88306682e-32 -3.26156741e-32 -3.12811799e-09] [ 2.35383353e-33 -4.07695926e-33 -3.12811799e-09] [-1.25537788e-32 2.17437827e-32 -4.72646505e-10] [-7.53226728e-32 1.30462696e-31 -4.72646505e-10] [-9.03872074e-31 1.73950262e-31 -2.49950140e-09] [ 6.02581383e-31 -3.47900524e-31 -2.49950140e-09] [-2.00860461e-31 1.61108892e-44 3.28091590e-09] [-1.00430230e-31 -1.73950262e-31 3.28091590e-09] [-4.01720922e-31 3.47900524e-31 -9.65909297e-11] [ 5.52366268e-31 -2.60925393e-31 -9.65909297e-11] [ 7.73123720e-45 2.04964879e-44 4.17391281e-09] [ 9.41533411e-33 -1.63078370e-32 4.17391281e-09] [ 5.02151152e-32 -8.69751309e-32 4.96580721e-10] [-2.00860461e-31 2.43808507e-45 4.96580721e-10]] stress = [1.09552963e-10 1.09552963e-10 1.98595387e-10 2.48956608e-33 4.31205495e-33 1.78725281e-26] energy per atom = -6.164666030249196 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0