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 14:30:34 -99.397215 1.7043 BFGS: 1 14:30:34 -99.596545 1.3173 BFGS: 2 14:30:34 -99.720579 1.0930 BFGS: 3 14:30:35 -99.847547 0.8719 BFGS: 4 14:30:35 -99.942069 0.7477 BFGS: 5 14:30:35 -100.029273 0.8216 BFGS: 6 14:30:35 -100.116908 0.8650 BFGS: 7 14:30:35 -100.205810 0.8574 BFGS: 8 14:30:35 -100.290915 0.8033 BFGS: 9 14:30:35 -100.370047 0.7113 BFGS: 10 14:30:35 -100.439799 0.6446 BFGS: 11 14:30:35 -100.497508 0.6190 BFGS: 12 14:30:35 -100.540989 0.5844 BFGS: 13 14:30:35 -100.569628 0.5376 BFGS: 14 14:30:35 -100.583816 0.4820 BFGS: 15 14:30:35 -100.591243 0.4323 BFGS: 16 14:30:35 -100.602926 0.3472 BFGS: 17 14:30:35 -100.616546 0.2455 BFGS: 18 14:30:35 -100.630345 0.1717 BFGS: 19 14:30:35 -100.638556 0.1257 BFGS: 20 14:30:35 -100.640485 0.0837 BFGS: 21 14:30:35 -100.641654 0.0397 BFGS: 22 14:30:35 -100.641835 0.0379 BFGS: 23 14:30:35 -100.641762 0.0191 BFGS: 24 14:30:35 -100.641686 0.0063 BFGS: 25 14:30:35 -100.641659 0.0011 BFGS: 26 14:30:35 -100.641657 0.0003 BFGS: 27 14:30:35 -100.641658 0.0001 BFGS: 28 14:30:35 -100.641658 0.0000 BFGS: 29 14:30:35 -100.641658 0.0000 BFGS: 30 14:30:35 -100.641658 0.0000 BFGS: 31 14:30:35 -100.641658 0.0000 Minimization converged after 31 steps. Maximum force component: 8.040483116244773e-09 eV/Angstrom Maximum stress component: 4.701819514395795e-10 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 5.25237463e-35 2.34744029e-54] [2.09771294e-16 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.22718061e-35 5.00000000e-01] [2.09771294e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.67041583e-01 8.32958417e-01 0.00000000e+00] [1.67041583e-01 3.34083166e-01 0.00000000e+00] [6.65916834e-01 8.32958417e-01 4.31449414e-36] [8.32958417e-01 1.67041583e-01 7.83627362e-36] [8.32958417e-01 6.65916834e-01 5.52802454e-36] [3.34083166e-01 1.67041583e-01 0.00000000e+00] [3.40449969e-01 1.47058122e-33 1.66056081e-01] [2.09771294e-16 3.40449969e-01 1.66056081e-01] [6.59550031e-01 6.59550031e-01 1.66056081e-01] [4.19542589e-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([[8.468064449643041, 5.692680587417977e-18, 1.5983163709710831e-37], [-4.2340322248215205, 7.3335589342747625, -1.1581696011942778e-36], [5.098507262011146e-38, 3.6952365595178636e-36, 4.447604984375263]]) 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] [-3.78350750e-09 2.18440907e-09 -3.92586177e-46] [-1.65063930e-25 -4.36881815e-09 5.84756949e-31] [ 3.78350750e-09 2.18440907e-09 -2.49761520e-46] [ 3.78350750e-09 -2.18440907e-09 1.46189237e-31] [ 1.65063930e-25 4.36881815e-09 -6.42347697e-46] [-3.78350750e-09 -2.18440907e-09 1.16951390e-30] [ 8.04048312e-09 5.40523781e-27 2.09661881e-09] [-4.02024156e-09 6.96326264e-09 2.09661881e-09] [-4.02024156e-09 -6.96326264e-09 2.09661881e-09] [ 4.02024156e-09 -6.96326264e-09 -2.09661881e-09] [-8.04048312e-09 -5.40523781e-27 -2.09661881e-09] [ 4.02024156e-09 6.96326264e-09 -2.09661881e-09]] stress = [-5.00523106e-11 -5.00523106e-11 4.70181951e-10 2.75089570e-46 4.86398583e-47 2.15266473e-26] energy per atom = -5.495190128283467 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0