element(s): ['H', 'Na', 'O'] AFLOW prototype label: ABC_mP6_11_e_e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9214', '0.57852873', '0.57871449', '103.4564', '0.39868281', '0.93352031', '0.82581895', '0.6816439', '0.23079164', '0.83246322'] 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 = [[0.06647969 0.25 0.39868281] [0.3183561 0.25 0.82581895] [0.16753678 0.25 0.23079164]] spacegroup = 11 cell = [[3.4268, 0, 0], [0, 3.4257, 0], [1.3779415084418, 0, 5.7588414771821]] ========================================= Step Time Energy fmax BFGS: 0 11:15:27 -18.856192 1.4404 BFGS: 1 11:15:27 -18.965040 1.3338 BFGS: 2 11:15:27 -19.122621 1.3646 BFGS: 3 11:15:27 -19.259972 1.6738 BFGS: 4 11:15:27 -19.382684 1.5991 BFGS: 5 11:15:27 -19.485237 1.3041 BFGS: 6 11:15:27 -19.547573 0.7377 BFGS: 7 11:15:27 -19.581479 0.7131 BFGS: 8 11:15:27 -19.624270 1.0841 BFGS: 9 11:15:27 -19.665797 0.7438 BFGS: 10 11:15:27 -19.680290 0.3664 BFGS: 11 11:15:27 -19.692930 0.3397 BFGS: 12 11:15:27 -19.701761 0.4774 BFGS: 13 11:15:27 -19.722573 0.6268 BFGS: 14 11:15:27 -19.745945 0.6635 BFGS: 15 11:15:27 -19.771138 0.6506 BFGS: 16 11:15:27 -19.798816 0.5884 BFGS: 17 11:15:27 -19.825534 0.5574 BFGS: 18 11:15:27 -19.852184 0.4748 BFGS: 19 11:15:27 -19.873035 0.3491 BFGS: 20 11:15:27 -19.885912 0.2469 BFGS: 21 11:15:27 -19.892310 0.2242 BFGS: 22 11:15:27 -19.897133 0.2069 BFGS: 23 11:15:27 -19.906459 0.2568 BFGS: 24 11:15:27 -19.916928 0.3122 BFGS: 25 11:15:27 -19.927800 0.2992 BFGS: 26 11:15:27 -19.936407 0.3033 BFGS: 27 11:15:27 -19.943711 0.2546 BFGS: 28 11:15:28 -19.949115 0.1854 BFGS: 29 11:15:28 -19.954174 0.1837 BFGS: 30 11:15:28 -19.963893 0.2891 BFGS: 31 11:15:28 -19.974992 0.3201 BFGS: 32 11:15:28 -19.985417 0.2910 BFGS: 33 11:15:28 -19.993993 0.2496 BFGS: 34 11:15:28 -20.001251 0.2099 BFGS: 35 11:15:28 -20.006548 0.1610 BFGS: 36 11:15:28 -20.010076 0.1258 BFGS: 37 11:15:28 -20.012668 0.1036 BFGS: 38 11:15:28 -20.014922 0.1049 BFGS: 39 11:15:28 -20.016852 0.1055 BFGS: 40 11:15:28 -20.018580 0.0938 BFGS: 41 11:15:28 -20.019839 0.0504 BFGS: 42 11:15:28 -20.020351 0.0416 BFGS: 43 11:15:28 -20.020694 0.0416 BFGS: 44 11:15:28 -20.020825 0.0194 BFGS: 45 11:15:28 -20.020917 0.0254 BFGS: 46 11:15:28 -20.021313 0.0446 BFGS: 47 11:15:28 -20.021742 0.0438 BFGS: 48 11:15:28 -20.022158 0.0249 BFGS: 49 11:15:28 -20.022355 0.0174 BFGS: 50 11:15:28 -20.022411 0.0133 BFGS: 51 11:15:28 -20.022430 0.0059 BFGS: 52 11:15:28 -20.022437 0.0050 BFGS: 53 11:15:28 -20.022443 0.0049 BFGS: 54 11:15:28 -20.022450 0.0074 BFGS: 55 11:15:28 -20.022461 0.0119 BFGS: 56 11:15:28 -20.022484 0.0165 BFGS: 57 11:15:28 -20.022527 0.0205 BFGS: 58 11:15:28 -20.022597 0.0207 BFGS: 59 11:15:28 -20.022685 0.0152 BFGS: 60 11:15:28 -20.022748 0.0104 BFGS: 61 11:15:28 -20.022758 0.0105 BFGS: 62 11:15:28 -20.022765 0.0099 BFGS: 63 11:15:28 -20.022781 0.0085 BFGS: 64 11:15:28 -20.022813 0.0089 BFGS: 65 11:15:28 -20.022875 0.0099 BFGS: 66 11:15:28 -20.022950 0.0085 BFGS: 67 11:15:28 -20.022995 0.0052 BFGS: 68 11:15:28 -20.023004 0.0018 BFGS: 69 11:15:29 -20.023004 0.0013 BFGS: 70 11:15:29 -20.023004 0.0013 BFGS: 71 11:15:29 -20.023004 0.0013 BFGS: 72 11:15:29 -20.023005 0.0013 BFGS: 73 11:15:29 -20.023007 0.0016 BFGS: 74 11:15:29 -20.023010 0.0021 BFGS: 75 11:15:29 -20.023015 0.0021 BFGS: 76 11:15:29 -20.023018 0.0011 BFGS: 77 11:15:29 -20.023018 0.0003 BFGS: 78 11:15:29 -20.023018 0.0000 BFGS: 79 11:15:29 -20.023018 0.0000 BFGS: 80 11:15:29 -20.023018 0.0000 BFGS: 81 11:15:29 -20.023018 0.0000 BFGS: 82 11:15:29 -20.023018 0.0000 BFGS: 83 11:15:29 -20.023018 0.0000 BFGS: 84 11:15:29 -20.023018 0.0000 BFGS: 85 11:15:29 -20.023018 0.0000 Minimization converged after 85 steps. Maximum force component: 5.418952808191792e-09 eV/Angstrom Maximum stress component: 2.0584313368121477e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'Na', 'Na', 'O', 'O'] basis = [[0.0428028 0.25 0.41613492] [0.9571972 0.75 0.58386508] [0.36241651 0.25 0.74908411] [0.63758349 0.75 0.25091589] [0.10230645 0.25 0.28419657] [0.89769355 0.75 0.71580343]] cellpar = Cell([[3.246649951001775, -5.604035789780731e-18, 0.0583444508632327], [-6.778512142583493e-18, 3.1740205244351785, -6.515867660034549e-17], [1.4280991234164637, -1.1554738505099577e-16, 7.261388293053615]]) forces = [[ 6.96771789e-12 7.70206226e-26 -4.92892140e-09] [-6.96771789e-12 -7.70204662e-26 4.92892140e-09] [ 8.83556793e-10 -8.96493208e-27 4.91885248e-10] [-8.83556793e-10 8.96493208e-27 -4.91885248e-10] [ 7.94994363e-10 -8.58381884e-26 5.41895281e-09] [-7.94994363e-10 8.58381884e-26 -5.41895281e-09]] stress = [-2.05843134e-10 -1.45639742e-10 1.21490997e-10 -5.62339114e-26 -1.38597566e-11 6.24162928e-27] energy per atom = -3.3009523143964548 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0