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_1990_SiC__MO_444207127575_000 ==== 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 -99.082735 0.7255 BFGS: 1 15:26:49 -99.103291 0.6820 BFGS: 2 15:26:49 -99.184566 0.5442 BFGS: 3 15:26:49 -99.248572 0.4357 BFGS: 4 15:26:49 -99.298943 0.4701 BFGS: 5 15:26:49 -99.334860 0.3992 BFGS: 6 15:26:49 -99.353738 0.2215 BFGS: 7 15:26:49 -99.355952 0.0848 BFGS: 8 15:26:49 -99.356236 0.0335 BFGS: 9 15:26:49 -99.356362 0.0211 BFGS: 10 15:26:49 -99.356399 0.0188 BFGS: 11 15:26:49 -99.356440 0.0108 BFGS: 12 15:26:49 -99.356448 0.0085 BFGS: 13 15:26:49 -99.356451 0.0070 BFGS: 14 15:26:49 -99.356454 0.0054 BFGS: 15 15:26:49 -99.356461 0.0059 BFGS: 16 15:26:49 -99.356470 0.0058 BFGS: 17 15:26:49 -99.356476 0.0032 BFGS: 18 15:26:49 -99.356477 0.0007 BFGS: 19 15:26:49 -99.356477 0.0001 BFGS: 20 15:26:49 -99.356477 0.0000 BFGS: 21 15:26:49 -99.356477 0.0000 BFGS: 22 15:26:49 -99.356477 0.0000 BFGS: 23 15:26:49 -99.356477 0.0000 BFGS: 24 15:26:49 -99.356477 0.0000 BFGS: 25 15:26:49 -99.356477 0.0000 BFGS: 26 15:26:49 -99.356477 0.0000 BFGS: 27 15:26:49 -99.356477 0.0000 BFGS: 28 15:26:49 -99.356477 0.0000 Minimization converged after 28 steps. Maximum force component: 8.827735008265503e-09 eV/Angstrom Maximum stress component: 1.5700058751524952e-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 0.00000000e+00 9.38749997e-02] [0.00000000e+00 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 1.24999717e-04] [1.22575994e-37 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([[3.0456010330063736, -2.2722326321565756e-18, -1.0745990388506514e-34], [-1.5228005165031868, 2.6375678643756473, -2.1486156481228175e-34], [-7.014571590017051e-34, -2.0252098031321344e-33, 19.893782639446677]]) forces = [[ 9.91679846e-31 -3.30523762e-31 -4.01604165e-09] [-6.00638897e-31 3.46779029e-31 -4.01604165e-09] [-3.25346069e-31 -1.30042136e-31 -5.24019453e-10] [ 8.75931725e-32 -1.51715825e-31 -5.24019453e-10] [-1.00106483e-31 1.73389514e-31 1.38177497e-10] [-1.87699655e-32 3.25105340e-32 1.38177497e-10] [ 1.00106483e-31 -1.73389514e-31 -7.37888392e-09] [-4.00425931e-31 7.51179113e-43 -7.37888392e-09] [-2.00212966e-31 5.20168543e-31 -2.04578528e-10] [ 4.00425931e-31 2.08260291e-44 -2.04578528e-10] [ 5.50585656e-31 -2.60084272e-31 3.85662828e-10] [-1.00106483e-31 1.73389514e-31 3.85662828e-10] [ 1.37646414e-31 -2.38410582e-31 8.82773501e-09] [-1.00106483e-30 3.46779029e-31 8.82773501e-09] [-3.25346069e-31 -1.30042136e-31 2.77194478e-09] [-1.50159724e-31 -4.33473786e-31 2.77194478e-09]] stress = [ 1.57000588e-10 1.57000588e-10 -1.26040957e-10 -2.50569483e-33 -4.33999071e-33 1.20067196e-27] energy per atom = -6.209779826423622 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0