element(s): ['Na', 'O'] AFLOW prototype label: A2B_cF12_225_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5716'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'O'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[5.5716, 0, 0], [0, 5.5716, 0], [0, 0, 5.5716]] ========================================= Step Time Energy fmax BFGS: 0 16:09:36 -17.319951 0.4706 BFGS: 1 16:09:36 -17.329306 0.4652 BFGS: 2 16:09:36 -17.395738 0.4297 BFGS: 3 16:09:36 -17.457435 0.4017 BFGS: 4 16:09:36 -17.515470 0.3806 BFGS: 5 16:09:36 -17.570806 0.3654 BFGS: 6 16:09:36 -17.624267 0.3553 BFGS: 7 16:09:36 -17.676551 0.3494 BFGS: 8 16:09:36 -17.728260 0.3473 BFGS: 9 16:09:36 -17.779905 0.3483 BFGS: 10 16:09:37 -17.831908 0.3518 BFGS: 11 16:09:37 -17.884617 0.3575 BFGS: 12 16:09:37 -17.938308 0.3647 BFGS: 13 16:09:37 -17.993199 0.3732 BFGS: 14 16:09:37 -18.049453 0.3827 BFGS: 15 16:09:37 -18.107180 0.3927 BFGS: 16 16:09:37 -18.166444 0.4030 BFGS: 17 16:09:37 -18.227269 0.4133 BFGS: 18 16:09:37 -18.289637 0.4234 BFGS: 19 16:09:37 -18.353498 0.4330 BFGS: 20 16:09:37 -18.418772 0.4420 BFGS: 21 16:09:37 -18.485350 0.4503 BFGS: 22 16:09:37 -18.553102 0.4576 BFGS: 23 16:09:37 -18.621883 0.4639 BFGS: 24 16:09:37 -18.691538 0.4691 BFGS: 25 16:09:37 -18.761904 0.4732 BFGS: 26 16:09:37 -18.832801 0.4761 BFGS: 27 16:09:37 -18.904041 0.4776 BFGS: 28 16:09:37 -18.975420 0.4778 BFGS: 29 16:09:37 -19.046727 0.4766 BFGS: 30 16:09:37 -19.117746 0.4739 BFGS: 31 16:09:37 -19.188253 0.4697 BFGS: 32 16:09:37 -19.258025 0.4640 BFGS: 33 16:09:37 -19.326833 0.4568 BFGS: 34 16:09:37 -19.394452 0.4481 BFGS: 35 16:09:38 -19.460660 0.4379 BFGS: 36 16:09:38 -19.525250 0.4264 BFGS: 37 16:09:38 -19.588033 0.4138 BFGS: 38 16:09:38 -19.648839 0.4001 BFGS: 39 16:09:38 -19.707514 0.3853 BFGS: 40 16:09:38 -19.763921 0.3698 BFGS: 41 16:09:38 -19.817944 0.3535 BFGS: 42 16:09:38 -19.869483 0.3367 BFGS: 43 16:09:38 -19.919672 0.3626 BFGS: 44 16:09:38 -19.972015 0.3384 BFGS: 45 16:09:38 -20.020772 0.3148 BFGS: 46 16:09:38 -20.066028 0.2917 BFGS: 47 16:09:38 -20.107868 0.2692 BFGS: 48 16:09:38 -20.146381 0.2474 BFGS: 49 16:09:38 -20.181661 0.2261 BFGS: 50 16:09:38 -20.213806 0.2055 BFGS: 51 16:09:39 -20.242920 0.1857 BFGS: 52 16:09:39 -20.269119 0.1666 BFGS: 53 16:09:39 -20.292523 0.1484 BFGS: 54 16:09:39 -20.313257 0.1310 BFGS: 55 16:09:39 -20.331438 0.1144 BFGS: 56 16:09:39 -20.347180 0.0985 BFGS: 57 16:09:39 -20.360590 0.0832 BFGS: 58 16:09:39 -20.371772 0.0687 BFGS: 59 16:09:39 -20.380822 0.0548 BFGS: 60 16:09:39 -20.387831 0.0415 BFGS: 61 16:09:39 -20.392887 0.0287 BFGS: 62 16:09:39 -20.396071 0.0165 BFGS: 63 16:09:39 -20.397460 0.0047 BFGS: 64 16:09:39 -20.397528 0.0001 BFGS: 65 16:09:39 -20.397526 0.0000 BFGS: 66 16:09:39 -20.397526 0.0000 Minimization converged after 66 steps. Maximum force component: 2.5611314197486448e-31 eV/Angstrom Maximum stress component: 1.1196808833530248e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O'] basis = [[0.25 0.25 0.25] [0.75 0.75 0.25] [0.75 0.25 0.75] [0.25 0.75 0.75] [0.25 0.25 0.75] [0.75 0.75 0.75] [0.25 0.75 0.25] [0.75 0.25 0.25] [0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0. 0.5 ] [0.5 0.5 0. ]] cellpar = Cell([[7.023673217459012, -1.5976123432609384e-32, 1.1953332938403909e-32], [3.5178702548767546e-32, 7.023673217459012, -4.8496465084792885e-17], [-1.0776544612413855e-32, -4.84964650847929e-17, 7.023673217459012]]) forces = [[-2.56113142e-31 1.87575822e-31 -1.71343299e-32] [ 2.34469778e-32 -2.04710152e-31 1.73146913e-31] [-2.52505915e-31 2.27255323e-31 -2.16433641e-32] [ 1.44289094e-32 -2.17786351e-31 1.80361368e-31] [-3.24650462e-32 1.08216821e-32 -7.21445470e-32] [ 2.52505915e-32 -2.48109606e-31 4.50903419e-33] [ 1.47896321e-31 -1.86786741e-31 1.22871182e-31] [-1.20842116e-31 5.95192513e-32 -1.77205044e-31] [ 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]] stress = [-1.11968088e-11 -1.11968088e-11 -1.11968088e-11 -1.65282071e-28 5.83000128e-34 -7.14636827e-51] energy per atom = -1.6635764034628477 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0