element(s): ['C', 'Si'] AFLOW prototype label: AB_hR10_160_5a_5a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941801', '12.271996', '3.542872e-05', '0.13337495', '0.3998564', '0.59988099', '0.86665943', '0.050012085', '0.18339693', '0.44999402', '0.65002301', '0.91667619'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 3.5428720e-05] [0.0000000e+00 0.0000000e+00 1.3337495e-01] [0.0000000e+00 0.0000000e+00 3.9985640e-01] [0.0000000e+00 0.0000000e+00 5.9988099e-01] [0.0000000e+00 0.0000000e+00 8.6665943e-01] [0.0000000e+00 0.0000000e+00 5.0012085e-02] [0.0000000e+00 0.0000000e+00 1.8339693e-01] [0.0000000e+00 0.0000000e+00 4.4999402e-01] [0.0000000e+00 0.0000000e+00 6.5002301e-01] [0.0000000e+00 0.0000000e+00 9.1667619e-01]] spacegroup = 160 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 37.9718]] ========================================= Step Time Energy fmax BFGS: 0 13:12:07 -192.315712 0.266728 BFGS: 1 13:12:07 -192.321347 0.224102 BFGS: 2 13:12:07 -192.325287 0.180202 BFGS: 3 13:12:08 -192.328478 0.176059 BFGS: 4 13:12:08 -192.337612 0.203610 BFGS: 5 13:12:08 -192.346116 0.224530 BFGS: 6 13:12:08 -192.352914 0.146543 BFGS: 7 13:12:08 -192.356087 0.085389 BFGS: 8 13:12:08 -192.357671 0.074183 BFGS: 9 13:12:08 -192.358259 0.034216 BFGS: 10 13:12:08 -192.358392 0.012780 BFGS: 11 13:12:08 -192.358410 0.010173 BFGS: 12 13:12:08 -192.358421 0.009120 BFGS: 13 13:12:08 -192.358440 0.008137 BFGS: 14 13:12:08 -192.358462 0.008018 BFGS: 15 13:12:08 -192.358478 0.007727 BFGS: 16 13:12:08 -192.358487 0.008268 BFGS: 17 13:12:09 -192.358495 0.008586 BFGS: 18 13:12:09 -192.358510 0.008585 BFGS: 19 13:12:09 -192.358541 0.012664 BFGS: 20 13:12:09 -192.358587 0.013589 BFGS: 21 13:12:09 -192.358624 0.008732 BFGS: 22 13:12:09 -192.358636 0.002891 BFGS: 23 13:12:09 -192.358637 0.000356 BFGS: 24 13:12:09 -192.358637 0.000088 BFGS: 25 13:12:09 -192.358637 0.000057 BFGS: 26 13:12:09 -192.358637 0.000027 BFGS: 27 13:12:09 -192.358637 0.000011 BFGS: 28 13:12:09 -192.358637 0.000003 BFGS: 29 13:12:10 -192.358637 0.000001 BFGS: 30 13:12:11 -192.358637 0.000000 BFGS: 31 13:12:11 -192.358637 0.000000 BFGS: 32 13:12:11 -192.358637 0.000000 BFGS: 33 13:12:12 -192.358637 0.000000 BFGS: 34 13:12:12 -192.358637 0.000000 BFGS: 35 13:12:13 -192.358637 0.000000 BFGS: 36 13:12:13 -192.358637 0.000000 BFGS: 37 13:12:13 -192.358637 0.000000 BFGS: 38 13:12:13 -192.358637 0.000000 BFGS: 39 13:12:13 -192.358637 0.000000 BFGS: 40 13:12:13 -192.358637 0.000000 BFGS: 41 13:12:13 -192.358637 0.000000 BFGS: 42 13:12:13 -192.358637 0.000000 BFGS: 43 13:12:13 -192.358637 0.000000 BFGS: 44 13:12:13 -192.358637 0.000000 BFGS: 45 13:12:13 -192.358637 0.000000 BFGS: 46 13:12:13 -192.358637 0.000000 BFGS: 47 13:12:13 -192.358637 0.000000 BFGS: 48 13:12:13 -192.358637 0.000000 BFGS: 49 13:12:13 -192.358637 0.000000 BFGS: 50 13:12:14 -192.358637 0.000000 BFGS: 51 13:12:14 -192.358637 0.000000 BFGS: 52 13:12:14 -192.358637 0.000000 BFGS: 53 13:12:15 -192.358637 0.000000 BFGS: 54 13:12:15 -192.358637 0.000000 BFGS: 55 13:12:15 -192.358637 0.000000 BFGS: 56 13:12:15 -192.358637 0.000000 BFGS: 57 13:12:15 -192.358637 0.000000 BFGS: 58 13:12:15 -192.358637 0.000000 BFGS: 59 13:12:15 -192.358637 0.000000 BFGS: 60 13:12:15 -192.358637 0.000000 BFGS: 61 13:12:15 -192.358637 0.000000 BFGS: 62 13:12:16 -192.358637 0.000000 BFGS: 63 13:12:16 -192.358637 0.000000 BFGS: 64 13:12:16 -192.358637 0.000000 Minimization converged after 64 steps. Maximum force component: 9.55848289407868e-09 eV/Angstrom Maximum stress component: 2.4317548793516365e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.36095400e-33 9.99990943e-01] [6.66666667e-01 3.33333333e-01 3.33324277e-01] [3.33333333e-01 6.66666667e-01 6.66657610e-01] [0.00000000e+00 0.00000000e+00 1.33324277e-01] [6.66666667e-01 3.33333333e-01 4.66657610e-01] [3.33333333e-01 6.66666667e-01 7.99990943e-01] [1.93704530e-18 0.00000000e+00 3.99990943e-01] [6.66666667e-01 3.33333333e-01 7.33324277e-01] [3.33333333e-01 6.66666667e-01 6.66576101e-02] [0.00000000e+00 0.00000000e+00 5.99990943e-01] [6.66666667e-01 3.33333333e-01 9.33324277e-01] [3.33333333e-01 6.66666667e-01 2.66657610e-01] [0.00000000e+00 1.00000000e+00 8.66657610e-01] [6.66666667e-01 3.33333333e-01 1.99990943e-01] [3.33333333e-01 6.66666667e-01 5.33324277e-01] [0.00000000e+00 0.00000000e+00 4.99909434e-02] [6.66666667e-01 3.33333333e-01 3.83324277e-01] [3.33333333e-01 6.66666667e-01 7.16657610e-01] [0.00000000e+00 0.00000000e+00 1.83324277e-01] [6.66666667e-01 3.33333333e-01 5.16657610e-01] [3.33333333e-01 6.66666667e-01 8.49990943e-01] [0.00000000e+00 0.00000000e+00 4.49990943e-01] [6.66666667e-01 3.33333333e-01 7.83324277e-01] [3.33333333e-01 6.66666667e-01 1.16657610e-01] [0.00000000e+00 0.00000000e+00 6.49990943e-01] [6.66666667e-01 3.33333333e-01 9.83324277e-01] [3.33333333e-01 6.66666667e-01 3.16657610e-01] [0.00000000e+00 1.00000000e+00 9.16657610e-01] [6.66666667e-01 3.33333333e-01 2.49990943e-01] [3.33333333e-01 6.66666667e-01 5.83324277e-01]] cellpar = Cell([[3.0830003377032593, 6.935795520621254e-19, -1.2498149684143106e-17], [-1.5415001688516297, 2.6699566123270317, -5.0052014909710237e-17], [-1.5372262666995714e-16, -5.77889156027292e-16, 37.75888852067504]]) forces = [[-1.41851818e-27 -5.33263249e-27 3.48430618e-10] [-1.41851818e-27 -5.33263249e-27 3.48430618e-10] [-1.41851818e-27 -5.33263249e-27 3.48430618e-10] [ 2.54952154e-26 9.58441112e-26 -6.26238972e-09] [ 2.54952154e-26 9.58441112e-26 -6.26238972e-09] [ 2.54952154e-26 9.58441112e-26 -6.26238972e-09] [ 3.77319598e-26 1.41843180e-25 -9.26796847e-09] [ 3.77318754e-26 1.41843180e-25 -9.26796847e-09] [ 3.77319598e-26 1.41843180e-25 -9.26796847e-09] [-3.62498037e-26 -1.36275063e-25 8.90410560e-09] [-3.62500739e-26 -1.36274829e-25 8.90410560e-09] [-3.62500064e-26 -1.36274829e-25 8.90410560e-09] [-2.05813766e-26 -7.73715270e-26 5.05540350e-09] [-2.05813766e-26 -7.73715270e-26 5.05540350e-09] [-2.05813428e-26 -7.73715270e-26 5.05540350e-09] [ 1.02309779e-26 3.84652780e-26 -2.51323421e-09] [ 1.02309779e-26 3.84652780e-26 -2.51323421e-09] [ 1.02308597e-26 3.84652780e-26 -2.51323421e-09] [ 1.13723209e-26 4.27519426e-26 -2.79338315e-09] [ 1.13723884e-26 4.27519426e-26 -2.79338315e-09] [ 1.13723209e-26 4.27519426e-26 -2.79338315e-09] [ 3.89142863e-26 1.46289889e-25 -9.55848289e-09] [ 3.89142863e-26 1.46289889e-25 -9.55848289e-09] [ 3.89141512e-26 1.46289889e-25 -9.55848289e-09] [-3.28812933e-26 -1.23609095e-25 8.07656564e-09] [-3.28812933e-26 -1.23609095e-25 8.07656564e-09] [-3.28814284e-26 -1.23609095e-25 8.07656564e-09] [-3.26139139e-26 -1.22605420e-25 8.01095560e-09] [-3.26137787e-26 -1.22605420e-25 8.01095560e-09] [-3.26141165e-26 -1.22605186e-25 8.01095560e-09]] stress = [ 6.27241540e-12 6.27241540e-12 -2.43175488e-11 -6.02244771e-27 9.63624968e-27 -3.49364107e-27] energy per atom = -6.41195456686978 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0