element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_162_fgi_k Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7851', '0.48775768', '0.1665803', '0.3405303', '0.16296505'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.5 0. 0.5 ] [0.1665803 0.8334197 0. ] [0.3405303 0. 0.16296505]] spacegroup = 162 cell = [[8.7851, 0, 0], [-4.39255, 7.6081197747867, 0], [0, 0, 4.285]] ========================================= Step Time Energy fmax BFGS: 0 16:29:02 -99.397215 1.704322 BFGS: 1 16:29:02 -99.596545 1.317275 BFGS: 2 16:29:02 -99.720579 1.093008 BFGS: 3 16:29:02 -99.847547 0.871909 BFGS: 4 16:29:02 -99.942069 0.747654 BFGS: 5 16:29:02 -100.029273 0.821625 BFGS: 6 16:29:02 -100.116908 0.864959 BFGS: 7 16:29:02 -100.205810 0.857377 BFGS: 8 16:29:02 -100.290915 0.803251 BFGS: 9 16:29:02 -100.370047 0.711280 BFGS: 10 16:29:02 -100.439799 0.644629 BFGS: 11 16:29:02 -100.497508 0.618986 BFGS: 12 16:29:02 -100.540989 0.584426 BFGS: 13 16:29:02 -100.569628 0.537634 BFGS: 14 16:29:02 -100.583816 0.481958 BFGS: 15 16:29:02 -100.591243 0.432271 BFGS: 16 16:29:02 -100.602926 0.347244 BFGS: 17 16:29:02 -100.616546 0.245492 BFGS: 18 16:29:02 -100.630345 0.171669 BFGS: 19 16:29:02 -100.638556 0.125712 BFGS: 20 16:29:02 -100.640485 0.083669 BFGS: 21 16:29:02 -100.641654 0.039732 BFGS: 22 16:29:02 -100.641835 0.037883 BFGS: 23 16:29:02 -100.641762 0.019077 BFGS: 24 16:29:02 -100.641686 0.006292 BFGS: 25 16:29:03 -100.641659 0.001113 BFGS: 26 16:29:03 -100.641657 0.000325 BFGS: 27 16:29:03 -100.641658 0.000084 BFGS: 28 16:29:03 -100.641658 0.000009 BFGS: 29 16:29:03 -100.641658 0.000001 BFGS: 30 16:29:03 -100.641658 0.000000 BFGS: 31 16:29:03 -100.641658 0.000000 BFGS: 32 16:29:03 -100.641658 0.000000 Minimization converged after 32 steps. Maximum force component: 6.696660298935052e-10 eV/Angstrom Maximum stress component: 7.00136395841001e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 2.10094985e-34 0.00000000e+00] [2.62214118e-16 5.00000000e-01 2.34744029e-54] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.10143656e-34 5.00000000e-01] [2.62214118e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.67041583e-01 8.32958417e-01 1.51127384e-36] [1.67041583e-01 3.34083166e-01 0.00000000e+00] [6.65916834e-01 8.32958417e-01 0.00000000e+00] [8.32958417e-01 1.67041583e-01 0.00000000e+00] [8.32958417e-01 6.65916834e-01 3.05151391e-37] [3.34083166e-01 1.67041583e-01 2.83733394e-36] [3.40449969e-01 0.00000000e+00 1.66056081e-01] [2.09771294e-16 3.40449969e-01 1.66056081e-01] [6.59550031e-01 6.59550031e-01 1.66056081e-01] [5.76871059e-16 6.59550031e-01 8.33943919e-01] [6.59550031e-01 0.00000000e+00 8.33943919e-01] [3.40449969e-01 3.40449969e-01 8.33943919e-01]] cellpar = Cell([[8.468064449587505, 1.4109765485818434e-17, 1.2231054838607692e-37], [-4.2340322247937525, 7.333558934226668, -1.8020316734525042e-37], [-9.168494121212409e-37, -7.138570423755844e-37, 4.447604984538702]]) 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.80475786e-10 1.61932770e-10 5.84756949e-31] [ 1.20913036e-26 -3.23865541e-10 -8.77135424e-31] [ 2.80475786e-10 1.61932770e-10 2.92378475e-31] [ 2.80475786e-10 -1.61932770e-10 -8.77135424e-31] [-6.68148875e-26 3.23865541e-10 -5.25740785e-48] [-2.80475786e-10 -1.61932770e-10 1.16951390e-30] [-9.21266231e-11 -1.53504387e-28 -6.69666030e-10] [ 4.60633115e-11 -7.97839959e-11 -6.69666030e-10] [ 4.60633115e-11 7.97839959e-11 -6.69666030e-10] [-4.60633115e-11 7.97839959e-11 6.69666030e-10] [ 9.21266231e-11 1.53504387e-28 6.69666030e-10] [-4.60633115e-11 -7.97839959e-11 6.69666030e-10]] stress = [-1.67136816e-11 -1.67136816e-11 -7.00136396e-11 -7.92518436e-28 -4.57560732e-28 3.65938203e-27] energy per atom = -5.495190128150993 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0