element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF24_227_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4593'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125] [0. 0. 0. ]] spacegroup = 227 cell = [[7.4593, 0, 0], [0, 7.4593, 0], [0, 0, 7.4593]] ========================================= Step Time Energy fmax BFGS: 0 19:56:59 -157.607378 0.7278 BFGS: 1 19:56:59 -157.631715 0.7006 BFGS: 2 19:56:59 -157.735509 0.5426 BFGS: 3 19:56:59 -157.814397 0.3717 BFGS: 4 19:56:59 -157.870283 0.2384 BFGS: 5 19:56:59 -157.911595 0.1744 BFGS: 6 19:56:59 -157.948897 0.1760 BFGS: 7 19:56:59 -157.990087 0.2146 BFGS: 8 19:56:59 -158.038279 0.2585 BFGS: 9 19:56:59 -158.092564 0.2871 BFGS: 10 19:56:59 -158.158733 0.3570 BFGS: 11 19:56:59 -158.225481 0.3409 BFGS: 12 19:56:59 -158.288950 0.3066 BFGS: 13 19:57:00 -158.346810 0.2589 BFGS: 14 19:57:00 -158.397325 0.2009 BFGS: 15 19:57:00 -158.439144 0.1345 BFGS: 16 19:57:00 -158.471088 0.0601 BFGS: 17 19:57:00 -158.488908 0.0061 BFGS: 18 19:57:00 -158.487586 0.0002 BFGS: 19 19:57:00 -158.487639 0.0000 BFGS: 20 19:57:00 -158.487639 0.0000 Minimization converged after 20 steps. Maximum force component: 1.3274037223186822e-27 eV/Angstrom Maximum stress component: 1.1337806461304187e-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 = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125] [1. 0. 1. ] [1. 0.5 0.5 ] [0.5 0.5 1. ] [0.5 0. 0.5 ] [0.75 0.25 0.75 ] [0.25 0.25 0.25 ] [0.25 0.75 0.75 ] [0.75 0.75 0.25 ]] cellpar = Cell([[7.2115033943248426, -3.7189687863931256e-33, 4.798635935640696e-34], [-4.010398926822735e-33, 7.2115033943248426, 7.13273418898124e-18], [-1.2529648990326397e-32, 7.132734188981243e-18, 7.2115033943248426]]) forces = [[ 6.32887132e-29 2.65480744e-29 2.65480744e-29] [-6.06813130e-29 2.08592014e-29 4.17184027e-29] [-4.55109848e-29 4.17184027e-29 -4.55109848e-29] [ 8.72293875e-29 3.79258206e-30 9.95552792e-30] [-3.22369475e-29 -1.13777462e-29 1.13777462e-29] [ 2.27554924e-29 -3.65737785e-47 -3.69776751e-29] [-8.62812420e-29 -3.79258206e-30 -5.30961489e-29] [-3.79258206e-29 9.48145516e-30 -3.79258206e-30] [-6.82664771e-29 5.09628215e-29 9.10219695e-29] [ 3.79258206e-30 2.27554924e-29 -4.93035668e-29] [ 2.46517834e-29 -2.95110292e-29 -4.94220850e-29] [ 2.65480744e-29 3.79258206e-29 -1.51703283e-29] [ 5.49924399e-29 -2.25069406e-47 -2.27554924e-29] [ 4.17184027e-29 1.13777462e-29 -2.27554924e-29] [ 3.79258206e-30 -2.27554924e-29 -2.15703105e-29] [ 7.22960956e-30 2.65480744e-29 1.75406920e-29] [-5.42339235e-28 -6.86457354e-28 -4.81657922e-28] [-1.15294495e-27 6.67494443e-28 -4.85450504e-28] [ 3.60295296e-29 7.81271905e-28 -2.88236237e-28] [ 1.09605622e-27 1.36532954e-28 3.35643513e-28] [-8.11612562e-28 -7.28175756e-28 -1.06192298e-28] [ 1.89629103e-29 1.32740372e-27 -1.13777462e-29] [-2.42725252e-28 -6.06813130e-28 6.06813130e-28] [-1.21362626e-27 6.01124257e-28 3.83050788e-28]] stress = [-1.13378065e-11 -1.13378065e-11 -1.13378065e-11 -3.80769229e-27 3.23599266e-31 6.12082904e-47] energy per atom = -6.507638518568736 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0