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 19:02:43 -37.817755 1.401081 BFGS: 1 19:02:43 -38.016900 1.276759 BFGS: 2 19:02:43 -38.276480 1.280919 BFGS: 3 19:02:43 -38.494503 1.426119 BFGS: 4 19:02:43 -38.681510 1.129356 BFGS: 5 19:02:43 -38.808675 0.929492 BFGS: 6 19:02:43 -38.864429 0.892223 BFGS: 7 19:02:43 -38.920471 0.864668 BFGS: 8 19:02:43 -38.982734 0.889938 BFGS: 9 19:02:43 -39.046106 1.078938 BFGS: 10 19:02:43 -39.109609 1.289640 BFGS: 11 19:02:43 -39.201916 1.264848 BFGS: 12 19:02:43 -39.263006 0.925142 BFGS: 13 19:02:43 -39.309568 0.569232 BFGS: 14 19:02:43 -39.343454 0.298149 BFGS: 15 19:02:43 -39.368557 0.368716 BFGS: 16 19:02:43 -39.388230 0.442439 BFGS: 17 19:02:43 -39.407933 0.526391 BFGS: 18 19:02:43 -39.440071 0.544921 BFGS: 19 19:02:43 -39.488309 0.628187 BFGS: 20 19:02:43 -39.539382 0.613691 BFGS: 21 19:02:43 -39.588140 0.540273 BFGS: 22 19:02:43 -39.631207 0.421219 BFGS: 23 19:02:43 -39.663059 0.391478 BFGS: 24 19:02:43 -39.687724 0.362489 BFGS: 25 19:02:43 -39.703189 0.350804 BFGS: 26 19:02:43 -39.711121 0.354141 BFGS: 27 19:02:43 -39.719955 0.367109 BFGS: 28 19:02:43 -39.731092 0.379967 BFGS: 29 19:02:43 -39.743277 0.440699 BFGS: 30 19:02:43 -39.756317 0.508575 BFGS: 31 19:02:43 -39.770029 0.555184 BFGS: 32 19:02:44 -39.784261 0.586364 BFGS: 33 19:02:44 -39.798855 0.605580 BFGS: 34 19:02:44 -39.813607 0.614837 BFGS: 35 19:02:44 -39.828265 0.615455 BFGS: 36 19:02:44 -39.842581 0.608624 BFGS: 37 19:02:44 -39.856361 0.595641 BFGS: 38 19:02:44 -39.869489 0.577862 BFGS: 39 19:02:44 -39.882102 0.556579 BFGS: 40 19:02:44 -39.893755 0.533105 BFGS: 41 19:02:44 -39.904743 0.507436 BFGS: 42 19:02:44 -39.915053 0.480640 BFGS: 43 19:02:44 -39.924701 0.453310 BFGS: 44 19:02:44 -39.933709 0.425877 BFGS: 45 19:02:44 -39.942101 0.398675 BFGS: 46 19:02:44 -39.949716 0.371924 BFGS: 47 19:02:44 -39.956406 0.354215 BFGS: 48 19:02:44 -39.962838 0.329904 BFGS: 49 19:02:44 -39.968889 0.303271 BFGS: 50 19:02:44 -39.974694 0.293087 BFGS: 51 19:02:44 -39.980414 0.264544 BFGS: 52 19:02:44 -39.985632 0.238696 BFGS: 53 19:02:44 -39.990410 0.215608 BFGS: 54 19:02:44 -39.994795 0.194784 BFGS: 55 19:02:44 -39.998824 0.175777 BFGS: 56 19:02:44 -40.002525 0.158247 BFGS: 57 19:02:44 -40.005921 0.141937 BFGS: 58 19:02:44 -40.009032 0.126656 BFGS: 59 19:02:44 -40.011874 0.112265 BFGS: 60 19:02:44 -40.014463 0.098658 BFGS: 61 19:02:44 -40.016814 0.085758 BFGS: 62 19:02:44 -40.018939 0.084911 BFGS: 63 19:02:44 -40.020853 0.084853 BFGS: 64 19:02:44 -40.022568 0.084872 BFGS: 65 19:02:45 -40.024097 0.085985 BFGS: 66 19:02:45 -40.025454 0.088031 BFGS: 67 19:02:45 -40.026651 0.089755 BFGS: 68 19:02:45 -40.027704 0.091139 BFGS: 69 19:02:45 -40.028626 0.092158 BFGS: 70 19:02:45 -40.029435 0.092781 BFGS: 71 19:02:45 -40.030149 0.092967 BFGS: 72 19:02:45 -40.030788 0.092661 BFGS: 73 19:02:45 -40.031376 0.091796 BFGS: 74 19:02:45 -40.031942 0.090283 BFGS: 75 19:02:45 -40.032714 0.088323 BFGS: 76 19:02:45 -40.033644 0.088850 BFGS: 77 19:02:45 -40.034487 0.086762 BFGS: 78 19:02:45 -40.035275 0.082026 BFGS: 79 19:02:45 -40.036008 0.075607 BFGS: 80 19:02:45 -40.036707 0.067890 BFGS: 81 19:02:45 -40.037402 0.060886 BFGS: 82 19:02:45 -40.038144 0.057611 BFGS: 83 19:02:45 -40.039033 0.051956 BFGS: 84 19:02:45 -40.040330 0.039530 BFGS: 85 19:02:45 -40.041550 0.026911 BFGS: 86 19:02:45 -40.042538 0.017248 BFGS: 87 19:02:45 -40.043187 0.010744 BFGS: 88 19:02:45 -40.043644 0.006313 BFGS: 89 19:02:45 -40.043936 0.006792 BFGS: 90 19:02:45 -40.044071 0.011796 BFGS: 91 19:02:45 -40.044085 0.013397 BFGS: 92 19:02:45 -40.044125 0.017127 BFGS: 93 19:02:45 -40.044160 0.017068 BFGS: 94 19:02:45 -40.044186 0.011333 BFGS: 95 19:02:45 -40.044190 0.004456 BFGS: 96 19:02:45 -40.044190 0.001405 BFGS: 97 19:02:45 -40.044190 0.000470 BFGS: 98 19:02:45 -40.044191 0.000131 BFGS: 99 19:02:45 -40.044191 0.000017 BFGS: 100 19:02:45 -40.044191 0.000001 BFGS: 101 19:02:45 -40.044191 0.000000 BFGS: 102 19:02:45 -40.044191 0.000000 BFGS: 103 19:02:45 -40.044191 0.000000 Minimization converged after 103 steps. Maximum force component: 7.856250800349993e-09 eV/Angstrom Maximum stress component: 3.0345305480453524e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O'] basis = [[6.01852189e-35 4.25345399e-02 2.50000000e-01] [1.41078031e-35 9.57465460e-01 7.50000000e-01] [5.00000000e-01 5.42534540e-01 2.50000000e-01] [5.00000000e-01 4.57465460e-01 7.50000000e-01] [1.12627057e-36 3.75137636e-01 2.50000000e-01] [1.19882060e-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] [0.00000000e+00 1.08233216e-01 2.50000000e-01] [2.32008606e-36 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([[3.2380582105679965, -1.1278314518864877e-34, 0.0], [-4.702598488550582e-34, 14.526857851330334, 0.0], [0.0, 0.0, 3.1751993978898123]]) forces = [[-1.99560745e-32 5.63047949e-09 0.00000000e+00] [ 5.98682234e-32 -5.63047949e-09 2.44608464e-33] [-2.80632297e-32 5.63047949e-09 -9.78433856e-33] [ 6.48572420e-32 -5.63047949e-09 0.00000000e+00] [ 1.59648596e-31 2.58412336e-10 3.13098834e-31] [-3.19297191e-31 -2.58412336e-10 -2.73961480e-31] [ 1.59648596e-31 2.58412336e-10 3.13098834e-31] [-3.19297191e-31 -2.58412336e-10 -3.13098834e-31] [ 2.54320608e-43 -7.85625080e-09 -3.91373542e-32] [-2.54320608e-43 7.85625080e-09 3.91373542e-32] [ 2.54320608e-43 -7.85625080e-09 -3.91373542e-32] [-2.54320608e-43 7.85625080e-09 1.95686771e-32]] stress = [ 2.23390607e-10 1.63529695e-10 3.03453055e-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