element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_211_hi_i Parameter names: ['a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7706', '0.63443966', '0.16308402', '0.62664231'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0.63443966 0.63443966] [0.25 0.16308402 0.33691598] [0.25 0.62664231 0.87335769]] spacegroup = 211 cell = [[10.7706, 0, 0], [0, 10.7706, 0], [0, 0, 10.7706]] ========================================= Step Time Energy fmax BFGS: 0 14:29:52 -355.778368 1.9827 BFGS: 1 14:29:52 -357.662053 1.2169 BFGS: 2 14:29:52 -358.028382 0.8068 BFGS: 3 14:29:52 -358.229398 0.3172 BFGS: 4 14:29:52 -358.257058 0.2613 BFGS: 5 14:29:52 -358.262817 0.2573 BFGS: 6 14:29:52 -358.282215 0.2681 BFGS: 7 14:29:52 -358.307729 0.3036 BFGS: 8 14:29:52 -358.334922 0.3394 BFGS: 9 14:29:53 -358.364266 0.3676 BFGS: 10 14:29:53 -358.395505 0.3888 BFGS: 11 14:29:53 -358.428228 0.4045 BFGS: 12 14:29:53 -358.462116 0.4161 BFGS: 13 14:29:53 -358.496934 0.4245 BFGS: 14 14:29:53 -358.532493 0.4303 BFGS: 15 14:29:53 -358.568639 0.4340 BFGS: 16 14:29:53 -358.605236 0.4357 BFGS: 17 14:29:53 -358.642158 0.4356 BFGS: 18 14:29:53 -358.679287 0.4340 BFGS: 19 14:29:53 -358.716506 0.4308 BFGS: 20 14:29:53 -358.753698 0.4261 BFGS: 21 14:29:53 -358.790744 0.4200 BFGS: 22 14:29:53 -358.827525 0.4125 BFGS: 23 14:29:53 -358.863917 0.4035 BFGS: 24 14:29:53 -358.899791 0.3931 BFGS: 25 14:29:53 -358.935015 0.3811 BFGS: 26 14:29:53 -358.969448 0.3677 BFGS: 27 14:29:54 -359.002943 0.3526 BFGS: 28 14:29:54 -359.035343 0.3359 BFGS: 29 14:29:54 -359.066479 0.3174 BFGS: 30 14:29:54 -359.096169 0.2970 BFGS: 31 14:29:54 -359.124214 0.2772 BFGS: 32 14:29:54 -359.150391 0.2586 BFGS: 33 14:29:54 -359.174452 0.2374 BFGS: 34 14:29:54 -359.196114 0.2133 BFGS: 35 14:29:54 -359.215045 0.1857 BFGS: 36 14:29:54 -359.230847 0.1538 BFGS: 37 14:29:54 -359.243012 0.1161 BFGS: 38 14:29:54 -359.153353 0.0571 BFGS: 39 14:29:54 -359.154512 0.0326 BFGS: 40 14:29:54 -359.155157 0.0159 BFGS: 41 14:29:54 -359.155713 0.0030 BFGS: 42 14:29:54 -359.155813 0.0024 BFGS: 43 14:29:55 -359.155809 0.0006 BFGS: 44 14:29:55 -359.155805 0.0001 BFGS: 45 14:29:55 -359.155805 0.0000 BFGS: 46 14:29:55 -359.155805 0.0000 BFGS: 47 14:29:55 -359.155805 0.0000 BFGS: 48 14:29:55 -359.155805 0.0000 BFGS: 49 14:29:55 -359.155805 0.0000 BFGS: 50 14:29:55 -359.155805 0.0000 Minimization converged after 50 steps. Maximum force component: 1.56648827263258e-09 eV/Angstrom Maximum stress component: 4.5952969399074484e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 6.26446203e-01 6.26446203e-01] [0.00000000e+00 3.73553797e-01 6.26446203e-01] [0.00000000e+00 6.26446203e-01 3.73553797e-01] [0.00000000e+00 3.73553797e-01 3.73553797e-01] [6.26446203e-01 0.00000000e+00 6.26446203e-01] [6.26446203e-01 0.00000000e+00 3.73553797e-01] [3.73553797e-01 8.24632258e-17 6.26446203e-01] [3.73553797e-01 8.69530382e-33 3.73553797e-01] [6.26446203e-01 6.26446203e-01 0.00000000e+00] [3.73553797e-01 6.26446203e-01 0.00000000e+00] [6.26446203e-01 3.73553797e-01 0.00000000e+00] [3.73553797e-01 3.73553797e-01 8.24632258e-17] [5.00000000e-01 1.26446203e-01 1.26446203e-01] [5.00000000e-01 8.73553797e-01 1.26446203e-01] [5.00000000e-01 1.26446203e-01 8.73553797e-01] [5.00000000e-01 8.73553797e-01 8.73553797e-01] [1.26446203e-01 5.00000000e-01 1.26446203e-01] [1.26446203e-01 5.00000000e-01 8.73553797e-01] [8.73553797e-01 5.00000000e-01 1.26446203e-01] [8.73553797e-01 5.00000000e-01 8.73553797e-01] [1.26446203e-01 1.26446203e-01 5.00000000e-01] [8.73553797e-01 1.26446203e-01 5.00000000e-01] [1.26446203e-01 8.73553797e-01 5.00000000e-01] [8.73553797e-01 8.73553797e-01 5.00000000e-01] [2.50000000e-01 1.63076358e-01 3.36923642e-01] [7.50000000e-01 8.36923642e-01 3.36923642e-01] [7.50000000e-01 1.63076358e-01 6.63076358e-01] [2.50000000e-01 8.36923642e-01 6.63076358e-01] [3.36923642e-01 2.50000000e-01 1.63076358e-01] [3.36923642e-01 7.50000000e-01 8.36923642e-01] [6.63076358e-01 7.50000000e-01 1.63076358e-01] [6.63076358e-01 2.50000000e-01 8.36923642e-01] [1.63076358e-01 3.36923642e-01 2.50000000e-01] [8.36923642e-01 3.36923642e-01 7.50000000e-01] [1.63076358e-01 6.63076358e-01 7.50000000e-01] [8.36923642e-01 6.63076358e-01 2.50000000e-01] [1.63076358e-01 2.50000000e-01 6.63076358e-01] [8.36923642e-01 7.50000000e-01 6.63076358e-01] [1.63076358e-01 7.50000000e-01 3.36923642e-01] [8.36923642e-01 2.50000000e-01 3.36923642e-01] [2.50000000e-01 3.36923642e-01 8.36923642e-01] [7.50000000e-01 3.36923642e-01 1.63076358e-01] [7.50000000e-01 6.63076358e-01 8.36923642e-01] [2.50000000e-01 6.63076358e-01 1.63076358e-01] [3.36923642e-01 1.63076358e-01 7.50000000e-01] [3.36923642e-01 8.36923642e-01 2.50000000e-01] [6.63076358e-01 1.63076358e-01 2.50000000e-01] [6.63076358e-01 8.36923642e-01 7.50000000e-01] [2.50000000e-01 6.26611216e-01 8.73388784e-01] [7.50000000e-01 3.73388784e-01 8.73388784e-01] [7.50000000e-01 6.26611216e-01 1.26611216e-01] [2.50000000e-01 3.73388784e-01 1.26611216e-01] [8.73388784e-01 2.50000000e-01 6.26611216e-01] [8.73388784e-01 7.50000000e-01 3.73388784e-01] [1.26611216e-01 7.50000000e-01 6.26611216e-01] [1.26611216e-01 2.50000000e-01 3.73388784e-01] [6.26611216e-01 8.73388784e-01 2.50000000e-01] [3.73388784e-01 8.73388784e-01 7.50000000e-01] [6.26611216e-01 1.26611216e-01 7.50000000e-01] [3.73388784e-01 1.26611216e-01 2.50000000e-01] [6.26611216e-01 2.50000000e-01 1.26611216e-01] [3.73388784e-01 7.50000000e-01 1.26611216e-01] [6.26611216e-01 7.50000000e-01 8.73388784e-01] [3.73388784e-01 2.50000000e-01 8.73388784e-01] [2.50000000e-01 8.73388784e-01 3.73388784e-01] [7.50000000e-01 8.73388784e-01 6.26611216e-01] [7.50000000e-01 1.26611216e-01 3.73388784e-01] [2.50000000e-01 1.26611216e-01 6.26611216e-01] [8.73388784e-01 6.26611216e-01 7.50000000e-01] [8.73388784e-01 3.73388784e-01 2.50000000e-01] [1.26611216e-01 6.26611216e-01 2.50000000e-01] [1.26611216e-01 3.73388784e-01 7.50000000e-01]] cellpar = Cell([[10.520813787417152, 1.8309649243205118e-32, -5.815083048641519e-33], [1.395116197062215e-32, 10.520813787417152, -1.845133447210926e-18], [8.273472139221953e-33, -1.8451334472109283e-18, 10.520813787417152]]) forces = [[-1.55614850e-30 -2.28921620e-10 -2.28921620e-10] [-6.91621557e-31 2.28921620e-10 -2.28921620e-10] [ 4.32263473e-32 -2.28921620e-10 2.28921620e-10] [-1.55614850e-30 2.28921620e-10 2.28921620e-10] [-2.28921620e-10 3.94997289e-29 -2.28921620e-10] [-2.28921620e-10 -3.96294079e-29 2.28921620e-10] [ 2.28921620e-10 4.00616714e-29 -2.28921620e-10] [ 2.28921620e-10 -4.10126511e-29 2.28921620e-10] [-2.28921620e-10 -2.28921620e-10 3.81597121e-29] [ 2.28921620e-10 -2.28921620e-10 3.96942475e-29] [-2.28921620e-10 2.28921620e-10 -3.98887660e-29] [ 2.28921620e-10 2.28921620e-10 -3.90188358e-29] [-1.38324311e-30 -2.28921620e-10 -2.28921620e-10] [-6.91621557e-31 2.28921620e-10 -2.28921620e-10] [-1.23540439e-43 -2.28921620e-10 2.28921620e-10] [ 1.03743234e-30 2.28921620e-10 2.28921620e-10] [-2.28921620e-10 3.94565025e-29 -2.28921620e-10] [-2.28921620e-10 -3.98023133e-29 2.28921620e-10] [ 2.28921620e-10 4.01481241e-29 -2.28921620e-10] [ 2.28921620e-10 -4.11855564e-29 2.28921620e-10] [-2.28921620e-10 -2.28921620e-10 3.84190702e-29] [ 2.28921620e-10 -2.28921620e-10 3.94565025e-29] [-2.28921620e-10 2.28921620e-10 -3.98023133e-29] [ 2.28921620e-10 2.28921620e-10 -3.91106918e-29] [-6.22459402e-30 1.34513343e-09 -1.34513343e-09] [-7.34847905e-31 -1.34513343e-09 -1.34513343e-09] [ 6.22459402e-30 1.34513343e-09 1.34513343e-09] [-7.60783713e-30 -1.34513343e-09 1.34513343e-09] [-1.34513343e-09 -2.38848014e-28 1.34513343e-09] [-1.34513343e-09 2.19309705e-28 -1.34513343e-09] [ 1.34513343e-09 -2.39366730e-28 1.34513343e-09] [ 1.34513343e-09 2.43170649e-28 -1.34513343e-09] [ 1.34513343e-09 -1.34513343e-09 2.30375650e-28] [-1.34513343e-09 -1.34513343e-09 2.24151056e-28] [ 1.34513343e-09 1.34513343e-09 -2.38415751e-28] [-1.34513343e-09 1.34513343e-09 -2.41441595e-28] [ 1.34513343e-09 -2.31240177e-28 1.34513343e-09] [-1.34513343e-09 -2.40058352e-28 1.34513343e-09] [ 1.34513343e-09 2.23027171e-28 -1.34513343e-09] [-1.34513343e-09 2.38848014e-28 -1.34513343e-09] [ 6.22459402e-30 -1.34513343e-09 -1.34513343e-09] [-5.53297246e-30 -1.34513343e-09 1.34513343e-09] [ 4.66844551e-30 1.34513343e-09 -1.34513343e-09] [-1.52156743e-29 1.34513343e-09 1.34513343e-09] [-1.34513343e-09 1.34513343e-09 -2.45937135e-28] [-1.34513343e-09 -1.34513343e-09 2.20001327e-28] [ 1.34513343e-09 1.34513343e-09 -2.39366730e-28] [ 1.34513343e-09 -1.34513343e-09 2.54236594e-28] [-2.93939162e-30 1.56648827e-09 -1.56648827e-09] [ 3.45810779e-31 -1.56648827e-09 -1.56648827e-09] [ 1.90195928e-30 1.56648827e-09 1.56648827e-09] [ 1.03743234e-30 -1.56648827e-09 1.56648827e-09] [-1.56648827e-09 -2.74902595e-28 1.56648827e-09] [-1.56648827e-09 2.76112933e-28 -1.56648827e-09] [ 1.56648827e-09 -2.74038068e-28 1.56648827e-09] [ 1.56648827e-09 2.75421311e-28 -1.56648827e-09] [ 1.56648827e-09 -1.56648827e-09 2.77841987e-28] [-1.56648827e-09 -1.56648827e-09 2.75248406e-28] [ 1.56648827e-09 1.56648827e-09 -2.74816142e-28] [-1.56648827e-09 1.56648827e-09 -2.73259994e-28] [ 1.56648827e-09 -2.70320602e-28 1.56648827e-09] [-1.56648827e-09 -2.81127189e-28 1.56648827e-09] [ 1.56648827e-09 2.70925771e-28 -1.56648827e-09] [-1.56648827e-09 2.80435567e-28 -1.56648827e-09] [-3.45810779e-30 -1.56648827e-09 -1.56648827e-09] [ 1.40485629e-30 -1.56648827e-09 1.56648827e-09] [-6.91621557e-31 1.56648827e-09 -1.56648827e-09] [ 1.72905389e-31 1.56648827e-09 1.56648827e-09] [-1.56648827e-09 1.56648827e-09 -2.68418643e-28] [-1.56648827e-09 -1.56648827e-09 2.75626636e-28] [ 1.56648827e-09 1.56648827e-09 -2.77885213e-28] [ 1.56648827e-09 -1.56648827e-09 2.79052324e-28]] stress = [ 4.59529694e-11 4.59529694e-11 4.59529694e-11 -1.43985853e-28 3.34074284e-34 3.55889204e-52] energy per atom = -4.892261971645943 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0