element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_167_de_e Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.392715', '0.28991137', '0.98999777', '0.68260002'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.26000223 0. 0.25 ] [0.56739998 0. 0.25 ]] spacegroup = 167 cell = [[16.3927, 0, 0], [-8.19635, 14.196494636617, 0], [0, 0, 4.7524]] ========================================= Step Time Energy fmax BFGS: 0 14:38:40 -328.207701 0.903504 BFGS: 1 14:38:40 -328.365172 0.846110 BFGS: 2 14:38:41 -328.413161 0.849294 BFGS: 3 14:38:41 -328.482952 0.863274 BFGS: 4 14:38:41 -328.562765 0.891866 BFGS: 5 14:38:41 -328.640467 0.928870 BFGS: 6 14:38:41 -328.716414 0.969206 BFGS: 7 14:38:41 -328.791765 1.008418 BFGS: 8 14:38:41 -328.867653 1.042674 BFGS: 9 14:38:41 -328.944607 1.068112 BFGS: 10 14:38:42 -329.022605 1.080379 BFGS: 11 14:38:42 -329.101171 1.074329 BFGS: 12 14:38:42 -329.179360 1.043664 BFGS: 13 14:38:43 -329.255726 0.980450 BFGS: 14 14:38:43 -329.328308 0.874317 BFGS: 15 14:38:44 -329.394684 0.710756 BFGS: 16 14:38:44 -329.452413 0.466060 BFGS: 17 14:38:44 -329.499938 0.289379 BFGS: 18 14:38:45 -329.531493 0.236404 BFGS: 19 14:38:45 -329.592135 0.231457 BFGS: 20 14:38:45 -329.603693 0.196272 BFGS: 21 14:38:46 -329.608127 0.147773 BFGS: 22 14:38:46 -329.608880 0.132042 BFGS: 23 14:38:47 -329.611711 0.163590 BFGS: 24 14:38:47 -329.618026 0.204837 BFGS: 25 14:38:47 -329.625671 0.225737 BFGS: 26 14:38:48 -329.634538 0.250063 BFGS: 27 14:38:48 -329.644244 0.263029 BFGS: 28 14:38:48 -329.654445 0.265962 BFGS: 29 14:38:49 -329.664821 0.260729 BFGS: 30 14:38:49 -329.675060 0.248543 BFGS: 31 14:38:49 -329.684858 0.230280 BFGS: 32 14:38:50 -329.693928 0.206595 BFGS: 33 14:38:50 -329.702005 0.177947 BFGS: 34 14:38:50 -329.708845 0.144593 BFGS: 35 14:38:50 -329.714218 0.106544 BFGS: 36 14:38:51 -329.717893 0.063433 BFGS: 37 14:38:51 -329.719622 0.013842 BFGS: 38 14:38:51 -329.719773 0.003853 BFGS: 39 14:38:51 -329.719815 0.001952 BFGS: 40 14:38:52 -329.719853 0.000031 BFGS: 41 14:38:52 -329.719852 0.000005 BFGS: 42 14:38:52 -329.719852 0.000001 BFGS: 43 14:38:52 -329.719852 0.000000 BFGS: 44 14:38:52 -329.719852 0.000000 Minimization converged after 44 steps. Maximum force component: 6.634403032642855e-10 eV/Angstrom Maximum stress component: 3.7449631785003743e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 1.23207690e-32] [0.00000000e+00 5.00000000e-01 1.40167876e-16] [5.00000000e-01 5.00000000e-01 1.40167876e-16] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.56826600e-01 1.00000000e+00 2.50000000e-01] [1.00000000e+00 2.56826600e-01 2.50000000e-01] [7.43173400e-01 7.43173400e-01 2.50000000e-01] [9.23493267e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.90159933e-01 5.83333333e-01] [4.09840067e-01 7.65067334e-02 5.83333333e-01] [5.90159933e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.23493267e-01 9.16666667e-01] [7.65067334e-02 4.09840067e-01 9.16666667e-01] [7.43173400e-01 1.00000000e+00 7.50000000e-01] [0.00000000e+00 7.43173400e-01 7.50000000e-01] [2.56826600e-01 2.56826600e-01 7.50000000e-01] [4.09840067e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.65067334e-02 8.33333333e-02] [9.23493267e-01 5.90159933e-01 8.33333333e-02] [7.65067334e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.09840067e-01 4.16666667e-01] [5.90159933e-01 9.23493267e-01 4.16666667e-01] [5.67849658e-01 1.00000000e+00 2.50000000e-01] [1.00000000e+00 5.67849658e-01 2.50000000e-01] [4.32150342e-01 4.32150342e-01 2.50000000e-01] [2.34516324e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 9.01182991e-01 5.83333333e-01] [9.88170090e-02 7.65483676e-01 5.83333333e-01] [9.01182991e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.34516324e-01 9.16666667e-01] [7.65483676e-01 9.88170090e-02 9.16666667e-01] [4.32150342e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 4.32150342e-01 7.50000000e-01] [5.67849658e-01 5.67849658e-01 7.50000000e-01] [9.88170090e-02 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.65483676e-01 8.33333333e-02] [2.34516324e-01 9.01182991e-01 8.33333333e-02] [7.65483676e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.88170090e-02 4.16666667e-01] [9.01182991e-01 2.34516324e-01 4.16666667e-01]] cellpar = Cell([[16.395967030433614, 1.8164845561991808e-17, 3.353027999951148e-19], [-8.197983515216803, 14.199323967967619, -7.750935243053144e-18], [-1.7770874347827733e-15, 3.254344573979616e-15, 4.623037574349256]]) forces = [[-1.10371306e-27 -1.47269377e-43 -2.07470001e-28] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.13892397e-28 -7.96536289e-29 -3.11205001e-28] [-2.07284106e-43 -6.37229031e-28 1.36152188e-28] [ 1.83952176e-28 -1.54970704e-43 -2.20436876e-28] [ 1.14970110e-29 -2.19047479e-28 2.59337501e-29] [-1.83952176e-28 -3.18614515e-28 1.66397227e-46] [ 3.67904353e-28 -7.26156991e-44 -1.03735000e-28] [ 7.97510999e-44 -1.46046590e-43 -2.07470001e-28] [-7.35808705e-28 6.37229031e-28 -5.44608752e-28] [-5.51856529e-28 3.18614515e-28 -1.81536251e-28] [ 1.19568915e-27 -1.59307258e-28 6.22410002e-28] [-1.10371306e-27 -2.93315966e-43 -4.14940001e-28] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.59502200e-43 -2.92093179e-43 -4.14940001e-28] [-3.67904353e-28 -6.37229031e-28 3.32794455e-46] [ 1.59502200e-43 -2.92093179e-43 -4.14940001e-28] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.06820816e-10 -6.10017928e-28 -5.85662573e-29] [ 2.03410408e-10 -3.52317161e-10 1.57064443e-28] [ 2.03410408e-10 3.52317161e-10 -2.22899143e-28] [-4.06820816e-10 -4.50710670e-28 4.35478836e-29] [ 2.03410408e-10 -3.52317161e-10 3.21986885e-28] [ 2.03410408e-10 3.52317161e-10 -1.58064768e-28] [-4.06820816e-10 -7.09584964e-28 -5.69453980e-29] [ 2.03410408e-10 -3.52317161e-10 1.56659228e-28] [ 2.03410408e-10 3.52317161e-10 -2.53492864e-28] [ 4.06820816e-10 -1.86518361e-28 8.31961654e-30] [-2.03410408e-10 3.52317161e-10 -2.18251885e-28] [-2.03410408e-10 -3.52317161e-10 2.72740569e-28] [ 4.06820816e-10 1.29205212e-27 5.20828198e-29] [-2.03410408e-10 3.52317161e-10 -1.63547881e-28] [-2.03410408e-10 -3.52317161e-10 1.51581331e-28] [ 4.06820816e-10 -2.96042101e-28 -6.26811788e-30] [-2.03410408e-10 3.52317161e-10 -2.18251885e-28] [-2.03410408e-10 -3.52317161e-10 2.95837815e-28] [ 6.63440303e-10 7.35015545e-28 1.31025507e-27] [-3.31720152e-10 5.74556157e-10 -1.06160956e-28] [-3.31720152e-10 -5.74556157e-10 4.81599640e-28] [ 6.63440303e-10 7.35015545e-28 7.39712570e-28] [-3.31720152e-10 5.74556157e-10 1.01309045e-28] [-3.31720152e-10 -5.74556157e-10 -1.14876612e-28] [ 6.63440303e-10 7.35015545e-28 1.32322195e-27] [-3.31720152e-10 5.74556157e-10 -1.32094706e-28] [-3.31720152e-10 -5.74556157e-10 4.55665890e-28] [-6.63440303e-10 -7.35015545e-28 4.92140559e-28] [ 3.31720152e-10 -5.74556157e-10 -2.05044045e-28] [ 3.31720152e-10 5.74556157e-10 5.29816614e-28] [-6.63440303e-10 -1.37224458e-27 -2.72905068e-28] [ 3.31720152e-10 -5.74556157e-10 1.97339096e-27] [ 3.31720152e-10 5.74556157e-10 1.35969662e-27] [-6.63440303e-10 -7.35015545e-28 4.92140559e-28] [ 3.31720152e-10 -5.74556157e-10 -2.05044045e-28] [ 3.31720152e-10 5.74556157e-10 5.29816614e-28]] stress = [ 3.74496318e-11 3.74496318e-11 2.75819352e-11 -2.59501053e-26 1.45336486e-26 -1.18287701e-26] energy per atom = -6.009910074045427 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0