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 14:12:26 -37.413201 7.517761 BFGS: 1 14:12:26 -38.122853 3.034453 BFGS: 2 14:12:27 -38.457708 1.790393 BFGS: 3 14:12:27 -38.663420 1.348451 BFGS: 4 14:12:27 -38.851018 2.066067 BFGS: 5 14:12:27 -39.047321 2.352462 BFGS: 6 14:12:27 -39.245582 2.421094 BFGS: 7 14:12:28 -39.439076 2.360223 BFGS: 8 14:12:28 -39.622606 2.220147 BFGS: 9 14:12:28 -39.792683 2.031930 BFGS: 10 14:12:28 -39.947262 1.815385 BFGS: 11 14:12:29 -40.085359 1.583823 BFGS: 12 14:12:29 -40.206750 1.346834 BFGS: 13 14:12:29 -40.311760 1.111827 BFGS: 14 14:12:29 -40.506718 1.029846 BFGS: 15 14:12:29 -40.566730 0.488552 BFGS: 16 14:12:29 -40.609020 0.219416 BFGS: 17 14:12:29 -40.639897 0.209062 BFGS: 18 14:12:29 -40.662758 0.342943 BFGS: 19 14:12:29 -40.679548 0.430384 BFGS: 20 14:12:29 -40.691364 0.433324 BFGS: 21 14:12:29 -40.698684 0.342434 BFGS: 22 14:12:29 -40.701239 0.168633 BFGS: 23 14:12:29 -40.701582 0.071900 BFGS: 24 14:12:30 -40.701706 0.005396 BFGS: 25 14:12:30 -40.701721 0.001056 BFGS: 26 14:12:30 -40.701723 0.000186 BFGS: 27 14:12:30 -40.701723 0.000009 BFGS: 28 14:12:30 -40.701723 0.000000 BFGS: 29 14:12:30 -40.701723 0.000000 Minimization converged after 29 steps. Maximum force component: 2.0091251113496017e-10 eV/Angstrom Maximum stress component: 9.924447164383383e-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] [3.49301044e-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([[5.977930683725579, 9.617996683942148e-36, 0.0], [9.149480953980732e-37, 5.977930683725579, 0.0], [0.0, 0.0, 5.977930683725579]]) 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] [-2.00912511e-10 -2.00912511e-10 -2.00912511e-10] [ 2.00912511e-10 2.00912511e-10 -2.00912511e-10] [ 2.00912511e-10 -2.00912511e-10 2.00912511e-10] [-2.00912511e-10 2.00912511e-10 2.00912511e-10] [ 2.00912511e-10 2.00912511e-10 2.00912511e-10] [-2.00912511e-10 -2.00912511e-10 2.00912511e-10] [-2.00912511e-10 2.00912511e-10 -2.00912511e-10] [ 2.00912511e-10 -2.00912511e-10 -2.00912511e-10]] stress = [-9.92444716e-12 -9.92444716e-12 -9.92444716e-12 0.00000000e+00 0.00000000e+00 3.67914948e-33] energy per atom = -3.319375359464912 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0