element(s): ['Na'] AFLOW prototype label: A_hR3_166_ac Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6721039', '7.3193751', '0.22222213'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.22222213]] spacegroup = 166 cell = [[3.6721, 0, 0], [-1.83605, 3.1801318852368, 0], [0, 0, 26.8775]] ========================================= Step Time Energy fmax BFGS: 0 15:12:24 2.689490 1.1101 BFGS: 1 15:12:24 2.637824 1.0938 BFGS: 2 15:12:24 2.479851 1.0439 BFGS: 3 15:12:24 2.329112 0.9959 BFGS: 4 15:12:24 2.185310 0.9499 BFGS: 5 15:12:24 2.048162 0.9058 BFGS: 6 15:12:24 1.917395 0.8635 BFGS: 7 15:12:24 1.792746 0.8230 BFGS: 8 15:12:24 1.673965 0.7841 BFGS: 9 15:12:24 1.560808 0.7468 BFGS: 10 15:12:24 1.453044 0.7111 BFGS: 11 15:12:24 1.350448 0.6769 BFGS: 12 15:12:24 1.252806 0.6441 BFGS: 13 15:12:24 1.159912 0.6126 BFGS: 14 15:12:24 1.071567 0.5825 BFGS: 15 15:12:24 0.987581 0.5536 BFGS: 16 15:12:24 0.907771 0.5260 BFGS: 17 15:12:24 0.831961 0.4995 BFGS: 18 15:12:24 0.759981 0.4742 BFGS: 19 15:12:24 0.691670 0.4499 BFGS: 20 15:12:24 0.626871 0.4266 BFGS: 21 15:12:24 0.565435 0.4044 BFGS: 22 15:12:24 0.507217 0.3831 BFGS: 23 15:12:24 0.452079 0.3627 BFGS: 24 15:12:24 0.399889 0.3432 BFGS: 25 15:12:24 0.350518 0.3246 BFGS: 26 15:12:24 0.303844 0.3067 BFGS: 27 15:12:24 0.259749 0.2897 BFGS: 28 15:12:24 0.218120 0.2734 BFGS: 29 15:12:24 0.178848 0.2578 BFGS: 30 15:12:24 0.141829 0.2429 BFGS: 31 15:12:24 0.106963 0.2287 BFGS: 32 15:12:24 0.074153 0.2151 BFGS: 33 15:12:24 0.043307 0.2021 BFGS: 34 15:12:24 0.014337 0.1898 BFGS: 35 15:12:24 -0.012843 0.1779 BFGS: 36 15:12:24 -0.038315 0.1667 BFGS: 37 15:12:24 -0.062157 0.1559 BFGS: 38 15:12:24 -0.084443 0.1456 BFGS: 39 15:12:24 -0.105248 0.1359 BFGS: 40 15:12:24 -0.124639 0.1265 BFGS: 41 15:12:24 -0.142684 0.1177 BFGS: 42 15:12:24 -0.159446 0.1092 BFGS: 43 15:12:24 -0.174987 0.1011 BFGS: 44 15:12:24 -0.189364 0.0935 BFGS: 45 15:12:24 -0.202636 0.0862 BFGS: 46 15:12:24 -0.214855 0.0792 BFGS: 47 15:12:24 -0.226073 0.0727 BFGS: 48 15:12:24 -0.236340 0.0664 BFGS: 49 15:12:24 -0.245704 0.0604 BFGS: 50 15:12:24 -0.254209 0.0548 BFGS: 51 15:12:24 -0.261901 0.0494 BFGS: 52 15:12:24 -0.268820 0.0444 BFGS: 53 15:12:24 -0.275006 0.0395 BFGS: 54 15:12:24 -0.280499 0.0350 BFGS: 55 15:12:24 -0.285334 0.0307 BFGS: 56 15:12:24 -0.289548 0.0266 BFGS: 57 15:12:24 -0.293173 0.0227 BFGS: 58 15:12:24 -0.296242 0.0191 BFGS: 59 15:12:24 -0.298786 0.0156 BFGS: 60 15:12:24 -0.300835 0.0124 BFGS: 61 15:12:24 -0.302416 0.0093 BFGS: 62 15:12:24 -0.303556 0.0064 BFGS: 63 15:12:24 -0.304282 0.0037 BFGS: 64 15:12:24 -0.304618 0.0012 BFGS: 65 15:12:24 -0.304649 0.0002 BFGS: 66 15:12:24 -0.304649 0.0001 BFGS: 67 15:12:24 -0.304649 0.0001 BFGS: 68 15:12:24 -0.304649 0.0001 BFGS: 69 15:12:24 -0.304649 0.0001 BFGS: 70 15:12:24 -0.304649 0.0001 BFGS: 71 15:12:24 -0.304649 0.0001 BFGS: 72 15:12:24 -0.304649 0.0001 BFGS: 73 15:12:24 -0.304649 0.0001 BFGS: 74 15:12:24 -0.304649 0.0001 BFGS: 75 15:12:24 -0.304649 0.0001 BFGS: 76 15:12:24 -0.304649 0.0001 BFGS: 77 15:12:24 -0.304649 0.0001 BFGS: 78 15:12:24 -0.304649 0.0001 BFGS: 79 15:12:25 -0.304649 0.0001 BFGS: 80 15:12:25 -0.304649 0.0001 BFGS: 81 15:12:25 -0.304649 0.0001 BFGS: 82 15:12:25 -0.304649 0.0000 BFGS: 83 15:12:25 -0.304649 0.0000 BFGS: 84 15:12:25 -0.304649 0.0000 BFGS: 85 15:12:25 -0.304649 0.0000 BFGS: 86 15:12:25 -0.304649 0.0000 Minimization converged after 86 steps. Maximum force component: 2.5222635841336632e-09 eV/Angstrom Maximum stress component: 7.307961055821404e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na'] basis = [[1.13854933e-32 0.00000000e+00 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.34373315e-17 0.00000000e+00 2.22215118e-01] [0.00000000e+00 0.00000000e+00 7.77784882e-01] [6.66666667e-01 3.33333333e-01 5.55548452e-01] [6.66666667e-01 3.33333333e-01 1.11118215e-01] [3.33333333e-01 6.66666667e-01 8.88881785e-01] [3.33333333e-01 6.66666667e-01 4.44451548e-01]] cellpar = Cell([[4.956895555446502, 1.028109874110773e-16, 7.803384595388057e-15], [-2.4784477777232508, 4.292797474922842, -7.349857324562136e-15], [5.6733851369483196e-14, -2.911712531749404e-14, 36.41044738723081]]) forces = [[ 1.27288448e-33 -7.34900196e-34 -3.11662093e-33] [ 9.54663358e-34 -3.67450098e-34 1.79802940e-48] [ 1.27288448e-33 -7.34900196e-34 -3.11662093e-33] [ 3.93012823e-24 -2.01703275e-24 2.52226358e-09] [-3.93012823e-24 2.01703275e-24 -2.52226358e-09] [ 3.93012823e-24 -2.01703275e-24 2.52226358e-09] [-3.93012823e-24 2.01703275e-24 -2.52226358e-09] [ 3.93012823e-24 -2.01703275e-24 2.52226358e-09] [-3.93012823e-24 2.01703275e-24 -2.52226358e-09]] stress = [ 2.41250000e-11 2.41250000e-11 7.30796106e-11 7.79933368e-26 -1.52636429e-25 1.12577037e-25] energy per atom = -0.033849918498224524 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0