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 16:08:49 -17.319951 0.470561 BFGS: 1 16:08:49 -17.329306 0.465188 BFGS: 2 16:08:49 -17.395738 0.429724 BFGS: 3 16:08:49 -17.457435 0.401748 BFGS: 4 16:08:49 -17.515470 0.380600 BFGS: 5 16:08:49 -17.570806 0.365412 BFGS: 6 16:08:49 -17.624267 0.355267 BFGS: 7 16:08:49 -17.676551 0.349442 BFGS: 8 16:08:49 -17.728260 0.347317 BFGS: 9 16:08:49 -17.779905 0.348302 BFGS: 10 16:08:49 -17.831908 0.351844 BFGS: 11 16:08:49 -17.884617 0.357455 BFGS: 12 16:08:49 -17.938308 0.364714 BFGS: 13 16:08:49 -17.993199 0.373235 BFGS: 14 16:08:50 -18.049453 0.382664 BFGS: 15 16:08:50 -18.107180 0.392674 BFGS: 16 16:08:50 -18.166444 0.402971 BFGS: 17 16:08:50 -18.227269 0.413285 BFGS: 18 16:08:50 -18.289637 0.423376 BFGS: 19 16:08:50 -18.353498 0.433026 BFGS: 20 16:08:50 -18.418772 0.442044 BFGS: 21 16:08:50 -18.485350 0.450265 BFGS: 22 16:08:50 -18.553102 0.457563 BFGS: 23 16:08:50 -18.621883 0.463858 BFGS: 24 16:08:50 -18.691538 0.469092 BFGS: 25 16:08:50 -18.761904 0.473195 BFGS: 26 16:08:50 -18.832801 0.476070 BFGS: 27 16:08:50 -18.904041 0.477634 BFGS: 28 16:08:50 -18.975420 0.477822 BFGS: 29 16:08:50 -19.046727 0.476581 BFGS: 30 16:08:50 -19.117746 0.473875 BFGS: 31 16:08:50 -19.188253 0.469679 BFGS: 32 16:08:50 -19.258025 0.463978 BFGS: 33 16:08:50 -19.326833 0.456766 BFGS: 34 16:08:50 -19.394452 0.448052 BFGS: 35 16:08:50 -19.460660 0.437908 BFGS: 36 16:08:50 -19.525250 0.426449 BFGS: 37 16:08:50 -19.588033 0.413790 BFGS: 38 16:08:50 -19.648839 0.400050 BFGS: 39 16:08:50 -19.707514 0.385350 BFGS: 40 16:08:50 -19.763921 0.369807 BFGS: 41 16:08:50 -19.817944 0.353541 BFGS: 42 16:08:50 -19.869483 0.336667 BFGS: 43 16:08:50 -19.919672 0.362624 BFGS: 44 16:08:50 -19.972015 0.338436 BFGS: 45 16:08:51 -20.020772 0.314796 BFGS: 46 16:08:51 -20.066028 0.291723 BFGS: 47 16:08:51 -20.107868 0.269236 BFGS: 48 16:08:51 -20.146381 0.247356 BFGS: 49 16:08:51 -20.181661 0.226107 BFGS: 50 16:08:51 -20.213806 0.205537 BFGS: 51 16:08:51 -20.242920 0.185699 BFGS: 52 16:08:51 -20.269119 0.166645 BFGS: 53 16:08:51 -20.292523 0.148419 BFGS: 54 16:08:51 -20.313257 0.131003 BFGS: 55 16:08:51 -20.331438 0.114359 BFGS: 56 16:08:51 -20.347180 0.098451 BFGS: 57 16:08:51 -20.360590 0.083242 BFGS: 58 16:08:51 -20.371772 0.068697 BFGS: 59 16:08:51 -20.380822 0.054780 BFGS: 60 16:08:51 -20.387831 0.041458 BFGS: 61 16:08:51 -20.392887 0.028697 BFGS: 62 16:08:51 -20.396071 0.016464 BFGS: 63 16:08:51 -20.397460 0.004727 BFGS: 64 16:08:51 -20.397528 0.000133 BFGS: 65 16:08:51 -20.397526 0.000001 BFGS: 66 16:08:51 -20.397526 0.000000 Minimization converged after 66 steps. Maximum force component: 3.549511714130494e-30 eV/Angstrom Maximum stress component: 1.1197003283394097e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.38728827e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[7.023673217458969, 1.1856558871608289e-31, -5.996953406413752e-32], [7.928373666559269e-32, 7.023673217458969, 2.7714910294254672e-17], [-1.0538338766597327e-31, 2.771491029425479e-17, 7.023673217458969]]) forces = [[-3.60722735e-31 2.10662077e-30 3.54951171e-30] [-5.91585286e-31 -2.30862551e-30 5.91585286e-31] [-2.02004732e-31 1.65932458e-30 -1.84690040e-30] [-3.31864916e-31 -2.16433641e-30 -4.83368465e-31] [ 1.37074639e-31 2.36634114e-30 -1.34188857e-30] [-1.15431275e-31 -2.25090987e-30 -2.61523983e-30] [ 1.44289094e-31 -2.07776295e-30 1.38517530e-30] [ 5.05011829e-31 2.23287373e-30 1.47174876e-30] [ 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 = [-1.11970033e-11 -1.11970033e-11 -1.11970033e-11 -1.58784425e-27 -2.31266054e-59 2.87125768e-61] energy per atom = -1.66357640346288 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0