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 15:57:49 -192.315712 0.2667 BFGS: 1 15:57:49 -192.321347 0.2241 BFGS: 2 15:57:49 -192.325287 0.1802 BFGS: 3 15:57:49 -192.328478 0.1761 BFGS: 4 15:57:49 -192.337612 0.2036 BFGS: 5 15:57:49 -192.346116 0.2245 BFGS: 6 15:57:49 -192.352914 0.1465 BFGS: 7 15:57:49 -192.356087 0.0854 BFGS: 8 15:57:49 -192.357671 0.0742 BFGS: 9 15:57:49 -192.358259 0.0342 BFGS: 10 15:57:49 -192.358392 0.0128 BFGS: 11 15:57:49 -192.358410 0.0102 BFGS: 12 15:57:49 -192.358421 0.0091 BFGS: 13 15:57:49 -192.358440 0.0081 BFGS: 14 15:57:49 -192.358462 0.0080 BFGS: 15 15:57:49 -192.358478 0.0077 BFGS: 16 15:57:49 -192.358487 0.0083 BFGS: 17 15:57:49 -192.358495 0.0086 BFGS: 18 15:57:49 -192.358510 0.0086 BFGS: 19 15:57:49 -192.358541 0.0127 BFGS: 20 15:57:49 -192.358587 0.0136 BFGS: 21 15:57:49 -192.358624 0.0087 BFGS: 22 15:57:49 -192.358636 0.0029 BFGS: 23 15:57:49 -192.358637 0.0004 BFGS: 24 15:57:49 -192.358637 0.0001 BFGS: 25 15:57:49 -192.358637 0.0001 BFGS: 26 15:57:49 -192.358637 0.0000 BFGS: 27 15:57:49 -192.358637 0.0000 BFGS: 28 15:57:49 -192.358637 0.0000 BFGS: 29 15:57:49 -192.358637 0.0000 BFGS: 30 15:57:49 -192.358637 0.0000 BFGS: 31 15:57:49 -192.358637 0.0000 BFGS: 32 15:57:49 -192.358637 0.0000 BFGS: 33 15:57:49 -192.358637 0.0000 BFGS: 34 15:57:49 -192.358637 0.0000 BFGS: 35 15:57:49 -192.358637 0.0000 BFGS: 36 15:57:49 -192.358637 0.0000 BFGS: 37 15:57:49 -192.358637 0.0000 BFGS: 38 15:57:49 -192.358637 0.0000 BFGS: 39 15:57:49 -192.358637 0.0000 BFGS: 40 15:57:49 -192.358637 0.0000 BFGS: 41 15:57:49 -192.358637 0.0000 BFGS: 42 15:57:49 -192.358637 0.0000 BFGS: 43 15:57:49 -192.358637 0.0000 BFGS: 44 15:57:49 -192.358637 0.0000 BFGS: 45 15:57:49 -192.358637 0.0000 BFGS: 46 15:57:49 -192.358637 0.0000 BFGS: 47 15:57:49 -192.358637 0.0000 BFGS: 48 15:57:49 -192.358637 0.0000 BFGS: 49 15:57:49 -192.358637 0.0000 BFGS: 50 15:57:49 -192.358637 0.0000 BFGS: 51 15:57:49 -192.358637 0.0000 BFGS: 52 15:57:49 -192.358637 0.0000 BFGS: 53 15:57:49 -192.358637 0.0000 BFGS: 54 15:57:49 -192.358637 0.0000 BFGS: 55 15:57:49 -192.358637 0.0000 BFGS: 56 15:57:49 -192.358637 0.0000 BFGS: 57 15:57:49 -192.358637 0.0000 BFGS: 58 15:57:49 -192.358637 0.0000 BFGS: 59 15:57:49 -192.358637 0.0000 BFGS: 60 15:57:49 -192.358637 0.0000 BFGS: 61 15:57:49 -192.358637 0.0000 BFGS: 62 15:57:49 -192.358637 0.0000 BFGS: 63 15:57:49 -192.358637 0.0000 BFGS: 64 15:57:49 -192.358637 0.0000 Minimization converged after 64 steps. Maximum force component: 9.558358549099921e-09 eV/Angstrom Maximum stress component: 2.4318936766744115e-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 = [[3.42784837e-33 0.00000000e+00 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([[3.083000337703262, 1.1484150434935192e-18, -1.2498149684125521e-17], [-1.541500168851631, 2.6699566123270273, -5.005201490964239e-17], [-1.5372262666974052e-16, -5.778891560262029e-16, 37.75888852067504]]) forces = [[-1.41855084e-27 -5.33525508e-27 3.48571394e-10] [-1.41855084e-27 -5.33525508e-27 3.48571394e-10] [-1.41868596e-27 -5.33513807e-27 3.48571394e-10] [ 2.54957346e-26 9.58446859e-26 -6.26244256e-09] [ 2.54957008e-26 9.58446859e-26 -6.26244256e-09] [ 2.54958359e-26 9.58446859e-26 -6.26244256e-09] [ 3.77316592e-26 1.41844549e-25 -9.26802738e-09] [ 3.77316592e-26 1.41844549e-25 -9.26802738e-09] [ 3.77316592e-26 1.41844549e-25 -9.26802738e-09] [-3.62502138e-26 -1.36275354e-25 8.90413994e-09] [-3.62502138e-26 -1.36275354e-25 8.90413994e-09] [-3.62502138e-26 -1.36275354e-25 8.90413994e-09] [-2.05814435e-26 -7.73717785e-26 5.05541993e-09] [-2.05814435e-26 -7.73717785e-26 5.05541993e-09] [-2.05814435e-26 -7.73717785e-26 5.05541993e-09] [ 1.02314065e-26 3.84659133e-26 -2.51330630e-09] [ 1.02311363e-26 3.84659133e-26 -2.51330630e-09] [ 1.02315416e-26 3.84659133e-26 -2.51330630e-09] [ 1.13722395e-26 4.27516367e-26 -2.79336317e-09] [ 1.13722395e-26 4.27516367e-26 -2.79336317e-09] [ 1.13722395e-26 4.27516367e-26 -2.79336317e-09] [ 3.89136450e-26 1.46287986e-25 -9.55835855e-09] [ 3.89136450e-26 1.46287986e-25 -9.55835855e-09] [ 3.89135183e-26 1.46288103e-25 -9.55835855e-09] [-3.28811055e-26 -1.23607373e-25 8.07645314e-09] [-3.28811055e-26 -1.23607373e-25 8.07645314e-09] [-3.28811055e-26 -1.23607373e-25 8.07645314e-09] [-3.26129507e-26 -1.22605315e-25 8.01091815e-09] [-3.26132209e-26 -1.22605315e-25 8.01091815e-09] [-3.26129507e-26 -1.22605315e-25 8.01091815e-09]] stress = [ 6.27087157e-12 6.27087157e-12 -2.43189368e-11 -6.02282056e-27 9.63679194e-27 -3.92080821e-27] energy per atom = -6.411954566869783 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0