element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_167_de_e Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.392715', '0.28991137', '0.98999777', '0.68260002'] 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 = [[0.5 0. 0. ] [0.26000223 0. 0.25 ] [0.56739998 0. 0.25 ]] spacegroup = 167 cell = [[16.3927, 0, 0], [-8.19635, 14.196494636617, 0], [0, 0, 4.7524]] ========================================= Step Time Energy fmax BFGS: 0 19:32:05 -328.207701 0.9035 BFGS: 1 19:32:05 -328.365172 0.8461 BFGS: 2 19:32:05 -328.413161 0.8493 BFGS: 3 19:32:05 -328.482952 0.8633 BFGS: 4 19:32:05 -328.562765 0.8919 BFGS: 5 19:32:05 -328.640467 0.9289 BFGS: 6 19:32:05 -328.716414 0.9692 BFGS: 7 19:32:05 -328.791765 1.0084 BFGS: 8 19:32:05 -328.867653 1.0427 BFGS: 9 19:32:05 -328.944607 1.0681 BFGS: 10 19:32:05 -329.022605 1.0804 BFGS: 11 19:32:05 -329.101171 1.0743 BFGS: 12 19:32:05 -329.179360 1.0437 BFGS: 13 19:32:05 -329.255726 0.9805 BFGS: 14 19:32:05 -329.328308 0.8743 BFGS: 15 19:32:05 -329.394684 0.7108 BFGS: 16 19:32:05 -329.452413 0.4661 BFGS: 17 19:32:05 -329.499938 0.2894 BFGS: 18 19:32:05 -329.531493 0.2364 BFGS: 19 19:32:05 -329.592135 0.2315 BFGS: 20 19:32:05 -329.603693 0.1963 BFGS: 21 19:32:05 -329.608127 0.1478 BFGS: 22 19:32:05 -329.608880 0.1320 BFGS: 23 19:32:05 -329.611711 0.1636 BFGS: 24 19:32:06 -329.618026 0.2048 BFGS: 25 19:32:06 -329.625671 0.2257 BFGS: 26 19:32:06 -329.634538 0.2501 BFGS: 27 19:32:06 -329.644244 0.2630 BFGS: 28 19:32:06 -329.654445 0.2660 BFGS: 29 19:32:06 -329.664821 0.2607 BFGS: 30 19:32:06 -329.675060 0.2485 BFGS: 31 19:32:06 -329.684858 0.2303 BFGS: 32 19:32:06 -329.693928 0.2066 BFGS: 33 19:32:06 -329.702005 0.1779 BFGS: 34 19:32:06 -329.708845 0.1446 BFGS: 35 19:32:06 -329.714218 0.1065 BFGS: 36 19:32:06 -329.717893 0.0634 BFGS: 37 19:32:06 -329.719622 0.0138 BFGS: 38 19:32:06 -329.719773 0.0039 BFGS: 39 19:32:06 -329.719815 0.0020 BFGS: 40 19:32:06 -329.719853 0.0000 BFGS: 41 19:32:06 -329.719852 0.0000 BFGS: 42 19:32:06 -329.719852 0.0000 BFGS: 43 19:32:06 -329.719852 0.0000 BFGS: 44 19:32:06 -329.719852 0.0000 Minimization converged after 44 steps. Maximum force component: 6.767642600713457e-10 eV/Angstrom Maximum stress component: 3.8236697860336844e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 2.48483918e-32 0.00000000e+00] [0.00000000e+00 5.00000000e-01 1.40167876e-16] [5.00000000e-01 5.00000000e-01 1.40167876e-16] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.56826600e-01 1.00000000e+00 2.50000000e-01] [8.12558129e-17 2.56826600e-01 2.50000000e-01] [7.43173400e-01 7.43173400e-01 2.50000000e-01] [9.23493267e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.90159933e-01 5.83333333e-01] [4.09840067e-01 7.65067334e-02 5.83333333e-01] [5.90159933e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.23493267e-01 9.16666667e-01] [7.65067334e-02 4.09840067e-01 9.16666667e-01] [7.43173400e-01 1.00000000e+00 7.50000000e-01] [5.41705419e-17 7.43173400e-01 7.50000000e-01] [2.56826600e-01 2.56826600e-01 7.50000000e-01] [4.09840067e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.65067334e-02 8.33333333e-02] [9.23493267e-01 5.90159933e-01 8.33333333e-02] [7.65067334e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.09840067e-01 4.16666667e-01] [5.90159933e-01 9.23493267e-01 4.16666667e-01] [5.67849658e-01 1.00000000e+00 2.50000000e-01] [2.70852710e-16 5.67849658e-01 2.50000000e-01] [4.32150342e-01 4.32150342e-01 2.50000000e-01] [2.34516324e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 9.01182991e-01 5.83333333e-01] [9.88170090e-02 7.65483676e-01 5.83333333e-01] [9.01182991e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.34516324e-01 9.16666667e-01] [7.65483676e-01 9.88170090e-02 9.16666667e-01] [4.32150342e-01 1.00000000e+00 7.50000000e-01] [8.12558129e-17 4.32150342e-01 7.50000000e-01] [5.67849658e-01 5.67849658e-01 7.50000000e-01] [9.88170090e-02 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.65483676e-01 8.33333333e-02] [2.34516324e-01 9.01182991e-01 8.33333333e-02] [7.65483676e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.88170090e-02 4.16666667e-01] [9.01182991e-01 2.34516324e-01 4.16666667e-01]] cellpar = Cell([[16.395967030441216, 1.8966281968055463e-17, 3.3530280291642645e-19], [-8.197983515220605, 14.199323967974195, -7.750935249261877e-18], [-1.777087434782794e-15, 3.2543445739796123e-15, 4.6230375743461956]]) forces = [[-1.37964132e-28 -3.18614515e-28 -3.11205001e-28] [ 9.19760881e-29 4.77921773e-28 -2.53357722e-46] [ 7.35808705e-28 3.18614515e-28 -3.89006251e-29] [ 2.29940220e-28 2.38960887e-28 -2.07470001e-28] [ 5.51856529e-28 -1.59307258e-28 -2.07470001e-28] [ 1.83952176e-28 -7.96536289e-29 5.70542502e-28] [-5.51856529e-28 3.18614515e-28 2.07470001e-28] [ 4.59880441e-29 -6.37229031e-28 2.07470001e-28] [-7.35808705e-28 3.18614515e-28 2.46370626e-28] [ 1.32215627e-28 1.59307258e-28 3.11205001e-28] [-1.28766523e-27 3.18614515e-28 1.03735000e-28] [ 5.97844573e-28 -6.37229031e-28 -2.59337501e-28] [-9.19760881e-29 -3.18614515e-28 -3.11205001e-28] [ 9.19760881e-29 4.77921773e-28 -2.53357722e-46] [ 7.35808705e-28 3.18614515e-28 -1.55111584e-46] [ 2.29940220e-28 2.38960887e-28 -2.07470001e-28] [ 4.59880441e-28 -1.59307258e-28 -2.07470001e-28] [ 9.19760881e-29 4.38246163e-43 6.22410002e-28] [-4.09253402e-10 -7.92024556e-28 1.75643863e-29] [ 2.04626701e-10 -3.54423842e-10 2.30747867e-28] [ 2.04626701e-10 3.54423842e-10 -2.62899988e-28] [-4.09253402e-10 -1.54795525e-28 -3.34926842e-29] [ 2.04626701e-10 -3.54423842e-10 2.19401852e-28] [ 2.04626701e-10 3.54423842e-10 -8.13637376e-29] [-4.09253402e-10 -7.92024556e-28 1.75643863e-29] [ 2.04626701e-10 -3.54423842e-10 2.19401852e-28] [ 2.04626701e-10 3.54423842e-10 -1.46198113e-28] [ 4.09253402e-10 6.32717298e-28 -1.75643863e-29] [-2.04626701e-10 3.54423842e-10 -1.41600602e-28] [-2.04626701e-10 -3.54423842e-10 9.82308055e-29] [ 4.09253402e-10 6.32717298e-28 3.03016173e-29] [-2.04626701e-10 3.54423842e-10 -1.41600602e-28] [-2.04626701e-10 -3.54423842e-10 1.88948279e-28] [ 4.09253402e-10 6.32717298e-28 -1.75643863e-29] [-2.04626701e-10 3.54423842e-10 -1.41600602e-28] [-2.04626701e-10 -3.54423842e-10 8.13637376e-29] [ 6.76764260e-10 9.42164515e-28 8.43720050e-28] [-3.38382130e-10 5.86095042e-10 -1.52584903e-27] [-3.38382130e-10 -5.86095042e-10 1.55090961e-27] [ 6.76764260e-10 7.82857257e-28 -4.01099954e-28] [-3.38382130e-10 5.86095042e-10 -9.42339650e-28] [-3.38382130e-10 -5.86095042e-10 3.44407336e-27] [ 6.76764260e-10 9.42164515e-28 9.00450128e-28] [-3.38382130e-10 5.86095042e-10 9.24890356e-28] [-3.38382130e-10 -5.86095042e-10 9.80367103e-28] [-6.76764260e-10 -7.82857257e-28 -1.17575047e-28] [ 3.38382130e-10 -5.86095042e-10 4.62565273e-28] [ 3.38382130e-10 5.86095042e-10 1.08850400e-28] [-6.76764260e-10 -2.05731532e-27 -8.43720050e-28] [ 3.38382130e-10 -5.86095042e-10 1.14980965e-27] [ 3.38382130e-10 5.86095042e-10 -1.04520148e-27] [-6.76764260e-10 -7.82857257e-28 7.57689018e-28] [ 3.38382130e-10 -5.86095042e-10 -9.50103535e-29] [ 3.38382130e-10 5.86095042e-10 -1.50487100e-28]] stress = [ 3.82366979e-11 3.82366979e-11 2.73309089e-11 -2.65099495e-26 1.48313971e-26 -1.27257980e-26] energy per atom = -6.00991007400235 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0