element(s): ['Na', 'O'] AFLOW prototype label: AB2_cP12_205_a_c Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5155', '0.4292083'] 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. 0. 0. ] [0.4292083 0.4292083 0.4292083]] spacegroup = 205 cell = [[5.5155, 0, 0], [0, 5.5155, 0], [0, 0, 5.5155]] ========================================= Step Time Energy fmax BFGS: 0 14:14:19 -37.413201 7.5178 BFGS: 1 14:14:19 -38.122853 3.0345 BFGS: 2 14:14:19 -38.457708 1.7904 BFGS: 3 14:14:19 -38.663420 1.3485 BFGS: 4 14:14:19 -38.851018 2.0661 BFGS: 5 14:14:19 -39.047321 2.3525 BFGS: 6 14:14:19 -39.245582 2.4211 BFGS: 7 14:14:19 -39.439076 2.3602 BFGS: 8 14:14:19 -39.622606 2.2201 BFGS: 9 14:14:19 -39.792683 2.0319 BFGS: 10 14:14:19 -39.947262 1.8154 BFGS: 11 14:14:19 -40.085359 1.5838 BFGS: 12 14:14:19 -40.206750 1.3468 BFGS: 13 14:14:19 -40.311760 1.1118 BFGS: 14 14:14:19 -40.506718 1.0298 BFGS: 15 14:14:19 -40.566730 0.4886 BFGS: 16 14:14:19 -40.609020 0.2194 BFGS: 17 14:14:20 -40.639897 0.2091 BFGS: 18 14:14:20 -40.662758 0.3429 BFGS: 19 14:14:20 -40.679548 0.4304 BFGS: 20 14:14:20 -40.691364 0.4333 BFGS: 21 14:14:20 -40.698684 0.3424 BFGS: 22 14:14:20 -40.701239 0.1686 BFGS: 23 14:14:20 -40.701582 0.0719 BFGS: 24 14:14:20 -40.701706 0.0054 BFGS: 25 14:14:20 -40.701721 0.0011 BFGS: 26 14:14:20 -40.701723 0.0002 BFGS: 27 14:14:20 -40.701723 0.0000 BFGS: 28 14:14:20 -40.701723 0.0000 BFGS: 29 14:14:20 -40.701723 0.0000 Minimization converged after 29 steps. Maximum force component: 2.0099716741516505e-10 eV/Angstrom Maximum stress component: 9.931493764211085e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [4.47105337e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [4.39109638e-01 4.39109638e-01 4.39109638e-01] [6.08903620e-02 5.60890362e-01 9.39109638e-01] [5.60890362e-01 9.39109638e-01 6.08903620e-02] [9.39109638e-01 6.08903620e-02 5.60890362e-01] [5.60890362e-01 5.60890362e-01 5.60890362e-01] [9.39109638e-01 4.39109638e-01 6.08903620e-02] [4.39109638e-01 6.08903620e-02 9.39109638e-01] [6.08903620e-02 9.39109638e-01 4.39109638e-01]] cellpar = Cell([[5.9779306837255675, -1.1245903705570392e-36, 0.0], [-1.2639450801426126e-35, 5.9779306837255675, 0.0], [0.0, 0.0, 5.9779306837255675]]) forces = [[ 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] [-2.00997167e-10 -2.00997167e-10 -2.00997167e-10] [ 2.00997167e-10 2.00997167e-10 -2.00997167e-10] [ 2.00997167e-10 -2.00997167e-10 2.00997167e-10] [-2.00997167e-10 2.00997167e-10 2.00997167e-10] [ 2.00997167e-10 2.00997167e-10 2.00997167e-10] [-2.00997167e-10 -2.00997167e-10 2.00997167e-10] [-2.00997167e-10 2.00997167e-10 -2.00997167e-10] [ 2.00997167e-10 -2.00997167e-10 -2.00997167e-10]] stress = [-9.93149376e-12 -9.93149376e-12 -9.93149376e-12 0.00000000e+00 0.00000000e+00 7.35829896e-33] energy per atom = -3.319375359464928 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0