element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI24_98_ce_f Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6727', '1.9958221', '0.88359933', '0.71828716', '0.86129501'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.88359933] [0.28171284 0.71828716 0. ] [0.86129501 0.25 0.125 ]] spacegroup = 98 cell = [[5.6727, 0, 0], [0, 5.6727, 0], [0, 0, 11.3217]] ========================================= Step Time Energy fmax BFGS: 0 18:43:19 -148.496246 5.0461 BFGS: 1 18:43:19 -149.286801 5.0933 BFGS: 2 18:43:19 -150.137825 5.4235 BFGS: 3 18:43:19 -151.101589 2.3161 BFGS: 4 18:43:19 -152.036705 2.2167 BFGS: 5 18:43:19 -152.447328 1.7737 BFGS: 6 18:43:19 -153.107374 0.7276 BFGS: 7 18:43:19 -153.273505 0.5846 BFGS: 8 18:43:20 -153.286923 0.5342 BFGS: 9 18:43:20 -153.301848 0.2437 BFGS: 10 18:43:20 -153.324707 0.2412 BFGS: 11 18:43:20 -153.345221 0.3546 BFGS: 12 18:43:20 -153.351615 0.1824 BFGS: 13 18:43:20 -153.353127 0.1156 BFGS: 14 18:43:20 -153.354338 0.1462 BFGS: 15 18:43:20 -153.357145 0.1965 BFGS: 16 18:43:20 -153.362108 0.3198 BFGS: 17 18:43:20 -153.368781 0.3231 BFGS: 18 18:43:20 -153.373377 0.2513 BFGS: 19 18:43:20 -153.374599 0.1730 BFGS: 20 18:43:20 -153.375266 0.1206 BFGS: 21 18:43:20 -153.376984 0.2085 BFGS: 22 18:43:20 -153.380180 0.3236 BFGS: 23 18:43:20 -153.384688 0.3531 BFGS: 24 18:43:20 -153.388392 0.2373 BFGS: 25 18:43:20 -153.390107 0.0793 BFGS: 26 18:43:20 -153.390571 0.0051 BFGS: 27 18:43:20 -153.390614 0.0006 BFGS: 28 18:43:20 -153.390616 0.0000 BFGS: 29 18:43:20 -153.390616 0.0000 BFGS: 30 18:43:20 -153.390616 0.0000 BFGS: 31 18:43:20 -153.390616 0.0000 BFGS: 32 18:43:20 -153.390616 0.0000 Minimization converged after 32 steps. Maximum force component: 3.121362398274794e-09 eV/Angstrom Maximum stress component: 9.848428837347247e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.15237580e-33 7.16709574e-33 8.71586416e-01] [5.00000000e-01 5.00000000e-01 3.71586416e-01] [0.00000000e+00 5.00000000e-01 1.21586416e-01] [5.00000000e-01 0.00000000e+00 6.21586416e-01] [5.00000000e-01 2.35298738e-33 8.78413584e-01] [0.00000000e+00 5.00000000e-01 3.78413584e-01] [5.00000000e-01 5.00000000e-01 6.28413584e-01] [0.00000000e+00 0.00000000e+00 1.28413584e-01] [2.66987152e-01 7.33012848e-01 1.56898420e-16] [2.33012848e-01 7.66987152e-01 5.00000000e-01] [2.66987152e-01 7.66987152e-01 2.50000000e-01] [2.33012848e-01 7.33012848e-01 7.50000000e-01] [7.66987152e-01 2.33012848e-01 5.00000000e-01] [7.33012848e-01 2.66987152e-01 1.56898420e-16] [7.66987152e-01 2.66987152e-01 7.50000000e-01] [7.33012848e-01 2.33012848e-01 2.50000000e-01] [8.67583614e-01 2.50000000e-01 1.25000000e-01] [6.32416386e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 3.67583614e-01 3.75000000e-01] [7.50000000e-01 1.32416386e-01 8.75000000e-01] [3.67583614e-01 7.50000000e-01 6.25000000e-01] [1.32416386e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 8.67583614e-01 8.75000000e-01] [2.50000000e-01 6.32416386e-01 3.75000000e-01]] cellpar = Cell([[5.565828251337835, 3.001467912496765e-36, 4.35462528103512e-36], [3.0963334026427046e-36, 5.565828251337841, -2.9377194470296906e-21], [4.455921825145587e-36, -1.891979564770823e-19, 11.515400406844797]]) forces = [[-5.21391387e-30 8.43619037e-30 -5.46867124e-10] [-2.19533216e-30 9.67106471e-30 -5.46867124e-10] [ 2.19533216e-30 4.07982813e-30 -5.46867124e-10] [-2.11612021e-46 1.11803556e-29 -5.46867124e-10] [-3.29299823e-30 -9.53385645e-30 5.46867124e-10] [ 7.13482951e-30 -1.07687308e-29 5.46867124e-10] [-3.43020649e-31 -4.09697916e-30 5.46867124e-10] [ 5.48833039e-31 -1.00826895e-29 5.46867124e-10] [-2.01470124e-10 2.01470124e-10 2.16467364e-30] [ 2.01470124e-10 -2.01470124e-10 1.06338657e-31] [-2.01470124e-10 -2.01470124e-10 -2.16467364e-30] [ 2.01470124e-10 2.01470124e-10 -1.06338657e-31] [-2.01470124e-10 2.01470124e-10 2.16467364e-30] [ 2.01470124e-10 -2.01470124e-10 1.06338657e-31] [-2.01470124e-10 -2.01470124e-10 -1.02916749e-30] [ 2.01470124e-10 2.01470124e-10 -1.06338657e-31] [-3.12136240e-09 -1.68324797e-45 -2.44210978e-45] [ 3.12136240e-09 1.68324797e-45 2.44210978e-45] [-1.73644932e-45 -3.12136240e-09 1.64749730e-30] [ 1.73644932e-45 3.12136240e-09 -1.64749730e-30] [-3.12136240e-09 -1.68324797e-45 -2.44210978e-45] [ 3.12136240e-09 1.68324797e-45 2.44210978e-45] [-1.73644932e-45 -3.12136240e-09 1.64749730e-30] [ 1.73644932e-45 3.12136240e-09 -1.64749730e-30]] stress = [-9.84842884e-11 -9.84842884e-11 2.73939298e-11 1.55263973e-26 -6.15405812e-33 -3.65172246e-48] energy per atom = -6.295269053116665 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0