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 17:20:53 -355.778368 1.982675 BFGS: 1 17:20:53 -357.662053 1.216940 BFGS: 2 17:20:54 -358.028382 0.806803 BFGS: 3 17:20:54 -358.229398 0.317164 BFGS: 4 17:20:55 -358.257058 0.261331 BFGS: 5 17:20:55 -358.262817 0.257266 BFGS: 6 17:20:56 -358.282215 0.268142 BFGS: 7 17:20:56 -358.307729 0.303553 BFGS: 8 17:20:57 -358.334922 0.339359 BFGS: 9 17:20:57 -358.364266 0.367625 BFGS: 10 17:20:58 -358.395505 0.388782 BFGS: 11 17:20:58 -358.428228 0.404489 BFGS: 12 17:20:59 -358.462116 0.416092 BFGS: 13 17:20:59 -358.496934 0.424506 BFGS: 14 17:21:00 -358.532493 0.430331 BFGS: 15 17:21:00 -358.568639 0.433964 BFGS: 16 17:21:01 -358.605236 0.435673 BFGS: 17 17:21:02 -358.642158 0.435639 BFGS: 18 17:21:02 -358.679287 0.433989 BFGS: 19 17:21:03 -358.716506 0.430805 BFGS: 20 17:21:03 -358.753698 0.426141 BFGS: 21 17:21:04 -358.790744 0.420030 BFGS: 22 17:21:05 -358.827525 0.412484 BFGS: 23 17:21:06 -358.863917 0.403498 BFGS: 24 17:21:08 -358.899791 0.393055 BFGS: 25 17:21:09 -358.935015 0.381122 BFGS: 26 17:21:09 -358.969448 0.367654 BFGS: 27 17:21:10 -359.002943 0.352592 BFGS: 28 17:21:10 -359.035343 0.335861 BFGS: 29 17:21:11 -359.066479 0.317373 BFGS: 30 17:21:11 -359.096169 0.297017 BFGS: 31 17:21:12 -359.124214 0.277208 BFGS: 32 17:21:12 -359.150391 0.258609 BFGS: 33 17:21:13 -359.174452 0.237431 BFGS: 34 17:21:14 -359.196114 0.213307 BFGS: 35 17:21:14 -359.215045 0.185708 BFGS: 36 17:21:14 -359.230847 0.153804 BFGS: 37 17:21:15 -359.243012 0.116096 BFGS: 38 17:21:15 -359.153353 0.057117 BFGS: 39 17:21:15 -359.154512 0.032625 BFGS: 40 17:21:15 -359.155157 0.015884 BFGS: 41 17:21:15 -359.155713 0.002994 BFGS: 42 17:21:15 -359.155813 0.002390 BFGS: 43 17:21:16 -359.155809 0.000627 BFGS: 44 17:21:17 -359.155805 0.000147 BFGS: 45 17:21:18 -359.155805 0.000035 BFGS: 46 17:21:20 -359.155805 0.000007 BFGS: 47 17:21:21 -359.155805 0.000001 BFGS: 48 17:21:22 -359.155805 0.000000 BFGS: 49 17:21:24 -359.155805 0.000000 BFGS: 50 17:21:25 -359.155805 0.000000 Minimization converged after 50 steps. Maximum force component: 1.5665957312207173e-09 eV/Angstrom Maximum stress component: 4.5963943288205936e-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 = [[7.20415448e-33 6.26446203e-01 6.26446203e-01] [7.58258008e-33 3.73553797e-01 6.26446203e-01] [0.00000000e+00 6.26446203e-01 3.73553797e-01] [1.33502812e-32 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 1.61091945e-33 3.73553797e-01] [6.26446203e-01 6.26446203e-01 6.59012500e-33] [3.73553797e-01 6.26446203e-01 6.00433611e-33] [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([[10.520813787417163, 5.455405300637953e-32, 2.2460980623283265e-32], [-2.359895772156886e-33, 10.520813787417163, -9.892632414294262e-18], [-5.809800215062607e-32, -9.892632414294277e-18, 10.520813787417163]]) forces = [[ 5.18716168e-31 -2.28817622e-10 -2.28817622e-10] [ 5.18716168e-31 2.28817622e-10 -2.28817622e-10] [ 3.45810779e-31 -2.28817622e-10 2.28817622e-10] [ 1.03743234e-30 2.28817622e-10 2.28817622e-10] [-2.28817622e-10 2.15328184e-28 -2.28817622e-10] [-2.28817622e-10 -2.15155279e-28 2.28817622e-10] [ 2.28817622e-10 2.14809468e-28 -2.28817622e-10] [ 2.28817622e-10 -2.14982373e-28 2.28817622e-10] [-2.28817622e-10 -2.28817622e-10 2.15155279e-28] [ 2.28817622e-10 -2.28817622e-10 2.15133665e-28] [-2.28817622e-10 2.28817622e-10 -2.14420431e-28] [ 2.28817622e-10 2.28817622e-10 -2.14809468e-28] [ 6.91621557e-31 -2.28817622e-10 -2.28817622e-10] [ 1.03743234e-30 2.28817622e-10 -2.28817622e-10] [ 6.91621557e-31 -2.28817622e-10 2.28817622e-10] [-5.61942515e-31 2.28817622e-10 2.28817622e-10] [-2.28817622e-10 2.15501089e-28 -2.28817622e-10] [-2.28817622e-10 -2.15155279e-28 2.28817622e-10] [ 2.28817622e-10 2.14377204e-28 -2.28817622e-10] [ 2.28817622e-10 -2.15328184e-28 2.28817622e-10] [-2.28817622e-10 -2.28817622e-10 2.14939147e-28] [ 2.28817622e-10 -2.28817622e-10 2.15155279e-28] [-2.28817622e-10 2.28817622e-10 -2.14463657e-28] [ 2.28817622e-10 2.28817622e-10 -2.15155279e-28] [-1.38324311e-30 1.34519690e-09 -1.34519690e-09] [-1.10659449e-29 -1.34519690e-09 -1.34519690e-09] [ 5.87878324e-30 1.34519690e-09 1.34519690e-09] [-5.53297246e-30 -1.34519690e-09 1.34519690e-09] [-1.34519690e-09 -1.26193790e-27 1.34519690e-09] [-1.34519690e-09 1.29254215e-27 -1.34519690e-09] [ 1.34519690e-09 -1.25519459e-27 1.34519690e-09] [ 1.34519690e-09 1.25528104e-27 -1.34519690e-09] [ 1.34519690e-09 -1.34519690e-09 1.27870972e-27] [-1.34519690e-09 -1.34519690e-09 1.24793256e-27] [ 1.34519690e-09 1.34519690e-09 -1.30205195e-27] [-1.34519690e-09 1.34519690e-09 -1.23859567e-27] [ 1.34519690e-09 -1.29383894e-27 1.34519690e-09] [-1.34519690e-09 -1.26764378e-27 1.34519690e-09] [ 1.34519690e-09 1.24136216e-27 -1.34519690e-09] [-1.34519690e-09 1.27352256e-27 -1.34519690e-09] [ 2.21318898e-29 -1.34519690e-09 -1.34519690e-09] [-1.43511473e-29 -1.34519690e-09 1.34519690e-09] [ 1.72905389e-30 1.34519690e-09 -1.34519690e-09] [ 4.14972934e-30 1.34519690e-09 1.34519690e-09] [-1.34519690e-09 1.34519690e-09 -1.29997709e-27] [-1.34519690e-09 -1.34519690e-09 1.28147621e-27] [ 1.34519690e-09 1.34519690e-09 -1.26626053e-27] [ 1.34519690e-09 -1.34519690e-09 1.26237016e-27] [-6.91621557e-30 1.56659573e-09 -1.56659573e-09] [ 7.21880000e-30 -1.56659573e-09 -1.56659573e-09] [-2.07486467e-29 1.56659573e-09 1.56659573e-09] [-3.45810779e-30 -1.56659573e-09 1.56659573e-09] [-1.56659573e-09 -1.48701886e-27 1.56659573e-09] [-1.56659573e-09 1.47374837e-27 -1.56659573e-09] [ 1.56659573e-09 -1.46614053e-27 1.56659573e-09] [ 1.56659573e-09 1.47305674e-27 -1.56659573e-09] [ 1.56659573e-09 -1.56659573e-09 1.48066458e-27] [-1.56659573e-09 -1.56659573e-09 1.46959864e-27] [ 1.56659573e-09 1.56659573e-09 -1.47581242e-27] [-1.56659573e-09 1.56659573e-09 -1.47513161e-27] [ 1.56659573e-09 -1.46199080e-27 1.56659573e-09] [-1.56659573e-09 -1.48688918e-27 1.56659573e-09] [ 1.56659573e-09 1.47201931e-27 -1.56659573e-09] [-1.56659573e-09 1.47616904e-27 -1.56659573e-09] [ 9.00244855e-42 -1.56659573e-09 -1.56659573e-09] [-1.90195928e-30 -1.56659573e-09 1.56659573e-09] [ 1.10659449e-29 1.56659573e-09 -1.56659573e-09] [-1.38324311e-30 1.56659573e-09 1.56659573e-09] [-1.56659573e-09 1.56659573e-09 -1.47582323e-27] [-1.56659573e-09 -1.56659573e-09 1.46890702e-27] [ 1.56659573e-09 1.56659573e-09 -1.48758080e-27] [ 1.56659573e-09 -1.56659573e-09 1.49415120e-27]] stress = [4.59639433e-11 4.59639433e-11 4.59639433e-11 2.59103308e-27 2.96954919e-34 3.61934071e-50] energy per atom = -4.892261971646111 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0