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 10:38:58 -192.315712 0.266728 BFGS: 1 10:38:58 -192.321347 0.224102 BFGS: 2 10:38:58 -192.325287 0.180202 BFGS: 3 10:38:58 -192.328478 0.176059 BFGS: 4 10:38:58 -192.337612 0.203610 BFGS: 5 10:38:58 -192.346116 0.224530 BFGS: 6 10:38:58 -192.352914 0.146543 BFGS: 7 10:38:58 -192.356087 0.085389 BFGS: 8 10:38:58 -192.357671 0.074183 BFGS: 9 10:38:58 -192.358259 0.034216 BFGS: 10 10:38:58 -192.358392 0.012780 BFGS: 11 10:38:58 -192.358410 0.010173 BFGS: 12 10:38:58 -192.358421 0.009120 BFGS: 13 10:38:58 -192.358440 0.008137 BFGS: 14 10:38:58 -192.358462 0.008018 BFGS: 15 10:38:58 -192.358478 0.007727 BFGS: 16 10:38:58 -192.358487 0.008268 BFGS: 17 10:38:58 -192.358495 0.008586 BFGS: 18 10:38:58 -192.358510 0.008585 BFGS: 19 10:38:58 -192.358541 0.012664 BFGS: 20 10:38:58 -192.358587 0.013589 BFGS: 21 10:38:58 -192.358624 0.008732 BFGS: 22 10:38:58 -192.358636 0.002891 BFGS: 23 10:38:58 -192.358637 0.000356 BFGS: 24 10:38:58 -192.358637 0.000088 BFGS: 25 10:38:59 -192.358637 0.000057 BFGS: 26 10:38:59 -192.358637 0.000027 BFGS: 27 10:38:59 -192.358637 0.000011 BFGS: 28 10:38:59 -192.358637 0.000003 BFGS: 29 10:38:59 -192.358637 0.000001 BFGS: 30 10:38:59 -192.358637 0.000000 BFGS: 31 10:38:59 -192.358637 0.000000 BFGS: 32 10:38:59 -192.358637 0.000000 BFGS: 33 10:38:59 -192.358637 0.000000 BFGS: 34 10:38:59 -192.358637 0.000000 BFGS: 35 10:38:59 -192.358637 0.000000 BFGS: 36 10:38:59 -192.358637 0.000000 BFGS: 37 10:38:59 -192.358637 0.000000 BFGS: 38 10:38:59 -192.358637 0.000000 BFGS: 39 10:38:59 -192.358637 0.000000 BFGS: 40 10:38:59 -192.358637 0.000000 BFGS: 41 10:38:59 -192.358637 0.000000 BFGS: 42 10:38:59 -192.358637 0.000000 BFGS: 43 10:38:59 -192.358637 0.000000 BFGS: 44 10:38:59 -192.358637 0.000000 BFGS: 45 10:38:59 -192.358637 0.000000 BFGS: 46 10:38:59 -192.358637 0.000000 BFGS: 47 10:38:59 -192.358637 0.000000 BFGS: 48 10:38:59 -192.358637 0.000000 BFGS: 49 10:38:59 -192.358637 0.000000 BFGS: 50 10:38:59 -192.358637 0.000000 BFGS: 51 10:38:59 -192.358637 0.000000 BFGS: 52 10:38:59 -192.358637 0.000000 BFGS: 53 10:38:59 -192.358637 0.000000 BFGS: 54 10:38:59 -192.358637 0.000000 BFGS: 55 10:38:59 -192.358637 0.000000 BFGS: 56 10:38:59 -192.358637 0.000000 BFGS: 57 10:38:59 -192.358637 0.000000 BFGS: 58 10:38:59 -192.358637 0.000000 BFGS: 59 10:38:59 -192.358637 0.000000 BFGS: 60 10:38:59 -192.358637 0.000000 BFGS: 61 10:38:59 -192.358637 0.000000 BFGS: 62 10:38:59 -192.358637 0.000000 BFGS: 63 10:38:59 -192.358637 0.000000 BFGS: 64 10:38:59 -192.358637 0.000000 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