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 11:39:40 -99.082735 0.725463 BFGS: 1 11:39:40 -99.103291 0.682008 BFGS: 2 11:39:40 -99.184566 0.544186 BFGS: 3 11:39:40 -99.248572 0.435745 BFGS: 4 11:39:40 -99.298943 0.470050 BFGS: 5 11:39:40 -99.334860 0.399225 BFGS: 6 11:39:40 -99.353738 0.221548 BFGS: 7 11:39:40 -99.355952 0.084841 BFGS: 8 11:39:40 -99.356236 0.033527 BFGS: 9 11:39:40 -99.356362 0.021113 BFGS: 10 11:39:40 -99.356399 0.018830 BFGS: 11 11:39:40 -99.356440 0.010825 BFGS: 12 11:39:40 -99.356448 0.008522 BFGS: 13 11:39:40 -99.356451 0.007008 BFGS: 14 11:39:40 -99.356454 0.005422 BFGS: 15 11:39:40 -99.356461 0.005884 BFGS: 16 11:39:40 -99.356470 0.005772 BFGS: 17 11:39:40 -99.356476 0.003205 BFGS: 18 11:39:40 -99.356477 0.000703 BFGS: 19 11:39:40 -99.356477 0.000109 BFGS: 20 11:39:40 -99.356477 0.000039 BFGS: 21 11:39:40 -99.356477 0.000018 BFGS: 22 11:39:40 -99.356477 0.000006 BFGS: 23 11:39:40 -99.356477 0.000006 BFGS: 24 11:39:40 -99.356477 0.000004 BFGS: 25 11:39:40 -99.356477 0.000002 BFGS: 26 11:39:40 -99.356477 0.000000 BFGS: 27 11:39:40 -99.356477 0.000000 BFGS: 28 11:39:40 -99.356477 0.000000 Minimization converged after 28 steps. Maximum force component: 8.827703353031516e-09 eV/Angstrom Maximum stress component: 1.5700125376155603e-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 = [[5.10480001e-35 9.47866310e-35 9.38749997e-02] [4.62153869e-35 1.80810317e-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 0.00000000e+00 1.24999717e-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([[3.045601033006374, -1.502357042396063e-18, -2.3896160323931793e-33], [-1.522800516503187, 2.6375678643756473, -4.779090596241852e-33], [-1.56233444455503e-32, -4.5099158050246895e-32, 19.893782639446684]]) forces = [[-4.50479173e-31 2.60084272e-31 -4.01606667e-09] [ 4.00425931e-31 -3.46779029e-31 -4.01606667e-09] [ 5.00532414e-32 -8.66947572e-32 -5.23941397e-10] [-4.00425931e-31 1.18777410e-42 -5.23941397e-10] [-5.81868931e-31 3.14268495e-31 1.38206335e-10] [ 5.00532414e-31 -5.20168543e-31 1.38206335e-10] [-5.25559035e-31 -1.30042136e-31 -7.37888856e-09] [ 5.79491083e-42 -3.46779029e-31 -7.37888856e-09] [-5.38072345e-31 2.38410582e-31 -2.04531815e-10] [ 6.00638897e-31 -3.46779029e-31 -2.04531815e-10] [-5.00532414e-32 8.66947572e-32 3.85684505e-10] [ 5.00532414e-32 8.66947572e-32 3.85684505e-10] [-5.00532414e-31 5.20168543e-31 8.82770335e-09] [ 4.25452552e-31 -3.90126407e-31 8.82770335e-09] [-5.50585656e-31 2.60084272e-31 2.77183252e-09] [ 6.75718759e-31 -4.76821165e-31 2.77183252e-09]] stress = [ 1.57001254e-10 1.57001254e-10 -1.26040662e-10 8.76993114e-33 2.16999512e-33 -1.21425737e-26] energy per atom = -6.209779826423621 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0