element(s): ['H', 'Na', 'O'] AFLOW prototype label: ABC_oC12_63_c_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.4234', '3.3659812', '0.99658235', '0.051294856', '0.33725896', '0.13574885'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'Na', 'O'] representative atom coordinates = [[0. 0.05129486 0.25 ] [0. 0.33725896 0.25 ] [0. 0.13574885 0.25 ]] spacegroup = 63 cell = [[3.4234, 0, 0], [0, 11.5231, 0], [0, 0, 3.4117]] ========================================= Step Time Energy fmax BFGS: 0 11:15:27 -37.817755 1.4011 BFGS: 1 11:15:27 -38.016900 1.2768 BFGS: 2 11:15:27 -38.276480 1.2809 BFGS: 3 11:15:27 -38.494503 1.4261 BFGS: 4 11:15:27 -38.681510 1.1294 BFGS: 5 11:15:27 -38.808675 0.9295 BFGS: 6 11:15:27 -38.864429 0.8922 BFGS: 7 11:15:27 -38.920471 0.8647 BFGS: 8 11:15:27 -38.982734 0.8899 BFGS: 9 11:15:27 -39.046106 1.0789 BFGS: 10 11:15:27 -39.109609 1.2896 BFGS: 11 11:15:27 -39.201916 1.2648 BFGS: 12 11:15:27 -39.263006 0.9251 BFGS: 13 11:15:27 -39.309568 0.5692 BFGS: 14 11:15:27 -39.343454 0.2981 BFGS: 15 11:15:27 -39.368557 0.3687 BFGS: 16 11:15:27 -39.388230 0.4424 BFGS: 17 11:15:27 -39.407933 0.5264 BFGS: 18 11:15:27 -39.440071 0.5449 BFGS: 19 11:15:27 -39.488309 0.6282 BFGS: 20 11:15:27 -39.539382 0.6137 BFGS: 21 11:15:27 -39.588140 0.5403 BFGS: 22 11:15:27 -39.631207 0.4212 BFGS: 23 11:15:27 -39.663059 0.3915 BFGS: 24 11:15:27 -39.687724 0.3625 BFGS: 25 11:15:27 -39.703189 0.3508 BFGS: 26 11:15:27 -39.711121 0.3541 BFGS: 27 11:15:28 -39.719955 0.3671 BFGS: 28 11:15:28 -39.731092 0.3800 BFGS: 29 11:15:28 -39.743277 0.4407 BFGS: 30 11:15:28 -39.756317 0.5086 BFGS: 31 11:15:28 -39.770029 0.5552 BFGS: 32 11:15:28 -39.784261 0.5864 BFGS: 33 11:15:28 -39.798855 0.6056 BFGS: 34 11:15:28 -39.813607 0.6148 BFGS: 35 11:15:28 -39.828265 0.6155 BFGS: 36 11:15:28 -39.842581 0.6086 BFGS: 37 11:15:28 -39.856361 0.5956 BFGS: 38 11:15:28 -39.869489 0.5779 BFGS: 39 11:15:28 -39.882102 0.5566 BFGS: 40 11:15:28 -39.893755 0.5331 BFGS: 41 11:15:28 -39.904743 0.5074 BFGS: 42 11:15:28 -39.915053 0.4806 BFGS: 43 11:15:28 -39.924701 0.4533 BFGS: 44 11:15:28 -39.933709 0.4259 BFGS: 45 11:15:28 -39.942101 0.3987 BFGS: 46 11:15:28 -39.949716 0.3719 BFGS: 47 11:15:28 -39.956406 0.3542 BFGS: 48 11:15:28 -39.962838 0.3299 BFGS: 49 11:15:28 -39.968889 0.3033 BFGS: 50 11:15:28 -39.974694 0.2931 BFGS: 51 11:15:28 -39.980414 0.2645 BFGS: 52 11:15:28 -39.985632 0.2387 BFGS: 53 11:15:28 -39.990410 0.2156 BFGS: 54 11:15:28 -39.994795 0.1948 BFGS: 55 11:15:28 -39.998824 0.1758 BFGS: 56 11:15:28 -40.002525 0.1582 BFGS: 57 11:15:29 -40.005921 0.1419 BFGS: 58 11:15:29 -40.009032 0.1267 BFGS: 59 11:15:29 -40.011874 0.1123 BFGS: 60 11:15:29 -40.014463 0.0987 BFGS: 61 11:15:29 -40.016814 0.0858 BFGS: 62 11:15:29 -40.018939 0.0849 BFGS: 63 11:15:29 -40.020853 0.0849 BFGS: 64 11:15:29 -40.022568 0.0849 BFGS: 65 11:15:29 -40.024097 0.0860 BFGS: 66 11:15:29 -40.025454 0.0880 BFGS: 67 11:15:29 -40.026651 0.0898 BFGS: 68 11:15:29 -40.027704 0.0911 BFGS: 69 11:15:29 -40.028626 0.0922 BFGS: 70 11:15:29 -40.029435 0.0928 BFGS: 71 11:15:29 -40.030149 0.0930 BFGS: 72 11:15:29 -40.030788 0.0927 BFGS: 73 11:15:29 -40.031376 0.0918 BFGS: 74 11:15:29 -40.031942 0.0903 BFGS: 75 11:15:29 -40.032714 0.0883 BFGS: 76 11:15:29 -40.033644 0.0889 BFGS: 77 11:15:29 -40.034487 0.0868 BFGS: 78 11:15:29 -40.035275 0.0820 BFGS: 79 11:15:29 -40.036008 0.0756 BFGS: 80 11:15:29 -40.036707 0.0679 BFGS: 81 11:15:29 -40.037402 0.0609 BFGS: 82 11:15:29 -40.038144 0.0576 BFGS: 83 11:15:29 -40.039033 0.0520 BFGS: 84 11:15:29 -40.040330 0.0395 BFGS: 85 11:15:29 -40.041550 0.0269 BFGS: 86 11:15:29 -40.042538 0.0172 BFGS: 87 11:15:29 -40.043187 0.0107 BFGS: 88 11:15:29 -40.043644 0.0063 BFGS: 89 11:15:29 -40.043936 0.0068 BFGS: 90 11:15:29 -40.044071 0.0118 BFGS: 91 11:15:29 -40.044085 0.0134 BFGS: 92 11:15:29 -40.044125 0.0171 BFGS: 93 11:15:30 -40.044160 0.0171 BFGS: 94 11:15:30 -40.044186 0.0113 BFGS: 95 11:15:30 -40.044190 0.0045 BFGS: 96 11:15:30 -40.044190 0.0014 BFGS: 97 11:15:30 -40.044190 0.0005 BFGS: 98 11:15:30 -40.044191 0.0001 BFGS: 99 11:15:30 -40.044191 0.0000 BFGS: 100 11:15:30 -40.044191 0.0000 BFGS: 101 11:15:30 -40.044191 0.0000 BFGS: 102 11:15:30 -40.044191 0.0000 BFGS: 103 11:15:30 -40.044191 0.0000 Minimization converged after 103 steps. Maximum force component: 7.856350332897092e-09 eV/Angstrom Maximum stress component: 3.034514109709484e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 4.25345399e-02 2.50000000e-01] [0.00000000e+00 9.57465460e-01 7.50000000e-01] [5.00000000e-01 5.42534540e-01 2.50000000e-01] [5.00000000e-01 4.57465460e-01 7.50000000e-01] [4.43404734e-37 3.75137636e-01 2.50000000e-01] [1.01673374e-36 6.24862364e-01 7.50000000e-01] [5.00000000e-01 8.75137636e-01 2.50000000e-01] [5.00000000e-01 1.24862364e-01 7.50000000e-01] [4.55504061e-38 1.08233216e-01 2.50000000e-01] [0.00000000e+00 8.91766784e-01 7.50000000e-01] [5.00000000e-01 6.08233216e-01 2.50000000e-01] [5.00000000e-01 3.91766784e-01 7.50000000e-01]] cellpar = Cell([[3.238058210567991, -1.1205139528276204e-34, 0.0], [-4.5365931272709425e-34, 14.526857851330469, 0.0], [0.0, 0.0, 3.1751993978898128]]) forces = [[-1.75836272e-43 5.63054356e-09 1.95686771e-32] [ 1.75836272e-43 -5.63054356e-09 -1.95686771e-32] [-1.75836272e-43 5.63054356e-09 9.78433856e-33] [ 1.75836272e-43 -5.63054356e-09 -9.78433856e-33] [-8.06892386e-45 2.58379155e-10 3.91373542e-32] [-3.99121489e-32 -2.58379155e-10 0.00000000e+00] [-9.97803723e-33 2.58379155e-10 4.89216928e-32] [-2.99341117e-32 -2.58379155e-10 0.00000000e+00] [-1.69626633e-31 -7.85635033e-09 3.91373542e-32] [-2.39472894e-31 7.85635033e-09 0.00000000e+00] [-1.59648596e-31 -7.85635033e-09 3.91373542e-32] [-2.39472894e-31 7.85635033e-09 1.95686771e-32]] stress = [ 2.23393514e-10 1.63537738e-10 3.03451411e-10 0.00000000e+00 0.00000000e+00 -4.19260650e-33] energy per atom = -3.3007984603696188 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0