element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_54_acde_f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.638', '0.55248756', '1.110618', '0.59438243', '0.78748737', '0.96823305', '0.88080147', '0.76845321', '0.1153516'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.59438243 0.25 ] [0.25 0. 0.78748737] [0.25 0.5 0.96823305] [0.88080147 0.76845321 0.1153516 ]] spacegroup = 54 cell = [[7.638, 0, 0], [0, 4.2199, 0], [0, 0, 8.4829]] ========================================= Step Time Energy fmax BFGS: 0 17:02:18 -135.535869 98.941160 BFGS: 1 17:02:18 -142.650193 17.014928 BFGS: 2 17:02:19 -140.326045 96.897092 BFGS: 3 17:02:20 -145.757372 70.994892 BFGS: 4 17:02:21 -151.979188 17.665289 BFGS: 5 17:02:21 -152.740025 6.961376 BFGS: 6 17:02:22 -153.795947 4.689149 BFGS: 7 17:02:22 -154.133956 18.711116 BFGS: 8 17:02:23 -154.625823 4.640386 BFGS: 9 17:02:24 -154.695111 2.235416 BFGS: 10 17:02:25 -154.727200 1.743692 BFGS: 11 17:02:25 -154.800309 2.976132 BFGS: 12 17:02:26 -154.941935 3.299903 BFGS: 13 17:02:27 -154.927615 2.461453 BFGS: 14 17:02:28 -154.987049 2.606591 BFGS: 15 17:02:29 -154.536504 19.595376 BFGS: 16 17:02:30 -155.013415 2.043502 BFGS: 17 17:02:31 -155.019160 1.927419 BFGS: 18 17:02:32 -155.028668 1.080414 BFGS: 19 17:02:32 -155.031758 0.658340 BFGS: 20 17:02:33 -155.036395 0.236563 BFGS: 21 17:02:34 -155.038746 0.560614 BFGS: 22 17:02:34 -155.041055 0.719951 BFGS: 23 17:02:34 -155.042852 0.763495 BFGS: 24 17:02:35 -155.044626 0.824946 BFGS: 25 17:02:36 -155.047694 0.946736 BFGS: 26 17:02:37 -155.052773 1.036329 BFGS: 27 17:02:37 -155.058832 0.840392 BFGS: 28 17:02:37 -155.062728 0.353172 BFGS: 29 17:02:38 -155.065272 0.108115 BFGS: 30 17:02:38 -155.065515 0.246501 BFGS: 31 17:02:38 -155.065487 0.201002 BFGS: 32 17:02:39 -155.056365 0.188430 BFGS: 33 17:02:39 -155.064579 0.029007 BFGS: 34 17:02:40 -155.064573 0.030463 BFGS: 35 17:02:40 -155.064496 0.066103 BFGS: 36 17:02:40 -155.064472 0.084368 BFGS: 37 17:02:41 -155.064500 0.080161 BFGS: 38 17:02:42 -155.064660 0.035916 BFGS: 39 17:02:43 -155.065007 0.081378 BFGS: 40 17:02:43 -155.065376 0.151324 BFGS: 41 17:02:44 -155.065576 0.136520 BFGS: 42 17:02:44 -155.065564 0.064215 BFGS: 43 17:02:45 -155.065479 0.012818 BFGS: 44 17:02:45 -155.065419 0.012198 BFGS: 45 17:02:45 -155.065369 0.020457 BFGS: 46 17:02:46 -155.065303 0.030664 BFGS: 47 17:02:46 -155.065228 0.041904 BFGS: 48 17:02:47 -155.065185 0.051406 BFGS: 49 17:02:48 -155.065285 0.050018 BFGS: 50 17:02:48 -155.065587 0.029697 BFGS: 51 17:02:49 -155.065885 0.006753 BFGS: 52 17:02:49 -155.065989 0.001881 BFGS: 53 17:02:50 -155.065998 0.000847 BFGS: 54 17:02:50 -155.065998 0.000269 BFGS: 55 17:02:51 -155.065998 0.000064 BFGS: 56 17:02:51 -155.065998 0.000001 BFGS: 57 17:02:52 -155.065998 0.000001 BFGS: 58 17:02:52 -155.065998 0.000000 BFGS: 59 17:02:52 -155.065998 0.000000 Minimization converged after 59 steps. Maximum force component: 6.244113584664966e-09 eV/Angstrom Maximum stress component: 1.0366470108620464e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.97162818e-01 2.50000000e-01] [5.00000000e-01 4.02837182e-01 2.50000000e-01] [5.15698737e-33 4.02837182e-01 7.50000000e-01] [5.00000000e-01 5.97162818e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 8.09265239e-01] [7.50000000e-01 4.18340818e-34 6.90734761e-01] [7.50000000e-01 1.15392423e-34 1.90734761e-01] [2.50000000e-01 0.00000000e+00 3.09265239e-01] [2.50000000e-01 5.00000000e-01 9.71403257e-01] [7.50000000e-01 5.00000000e-01 5.28596743e-01] [7.50000000e-01 5.00000000e-01 2.85967431e-02] [2.50000000e-01 5.00000000e-01 4.71403257e-01] [8.86811736e-01 7.50326282e-01 1.08321635e-01] [6.13188264e-01 2.49673718e-01 1.08321635e-01] [1.13188264e-01 7.50326282e-01 3.91678365e-01] [3.86811736e-01 2.49673718e-01 3.91678365e-01] [1.13188264e-01 2.49673718e-01 8.91678365e-01] [3.86811736e-01 7.50326282e-01 8.91678365e-01] [8.86811736e-01 2.49673718e-01 6.08321635e-01] [6.13188264e-01 7.50326282e-01 6.08321635e-01]] cellpar = Cell([[7.6764542790771335, -3.0351861077672494e-35, 0.0], [1.292106720709664e-35, 4.1682156629648, 0.0], [0.0, 0.0, 8.452452531104761]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.08242699e-46 -6.71771508e-11 0.00000000e+00] [ 1.21113093e-29 6.71771508e-11 0.00000000e+00] [ 6.05565467e-30 6.71771508e-11 -4.37574989e-30] [-6.05565467e-30 -6.71771508e-11 -6.66780936e-30] [-3.02782734e-30 8.22035595e-31 1.09910849e-09] [-4.35250180e-30 -1.64407119e-30 -1.09910849e-09] [ 3.02782734e-30 -1.19716983e-65 -1.09910849e-09] [ 3.02782734e-30 -1.19716983e-65 1.09910849e-09] [ 0.00000000e+00 0.00000000e+00 -9.38412037e-10] [ 0.00000000e+00 0.00000000e+00 9.38412037e-10] [ 1.51391367e-30 -5.98584915e-66 9.38412037e-10] [ 3.02782734e-30 2.05508899e-31 -9.38412037e-10] [ 6.24411358e-09 -4.19570370e-09 -4.79116704e-10] [-6.24411358e-09 4.19570370e-09 -4.79116704e-10] [-6.24411358e-09 -4.19570370e-09 4.79116704e-10] [ 6.24411358e-09 4.19570370e-09 4.79116704e-10] [-6.24411358e-09 4.19570370e-09 4.79116704e-10] [ 6.24411358e-09 -4.19570370e-09 4.79116704e-10] [ 6.24411358e-09 4.19570370e-09 -4.79116704e-10] [-6.24411358e-09 -4.19570370e-09 -4.79116704e-10]] stress = [-1.03664701e-10 -4.04347660e-11 6.86712643e-11 0.00000000e+00 0.00000000e+00 7.88931984e-31] energy per atom = -6.365070148409576 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0