element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_194_gh_h 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: ['9.216', '0.57073568', '0.76263657', '0.55845469'] 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. ] [0.23736343 0.47472686 0.25 ] [0.44154531 0.88309062 0.25 ]] spacegroup = 194 cell = [[9.216, 0, 0], [-4.608, 7.9812901212774, 0], [0, 0, 5.2599]] ========================================= Step Time Energy fmax BFGS: 0 17:31:03 -112.765323 42.319492 BFGS: 1 17:31:03 -117.384630 4.625973 BFGS: 2 17:31:03 -117.669151 4.479973 BFGS: 3 17:31:03 -118.168623 1.100681 BFGS: 4 17:31:04 -118.195564 0.418025 BFGS: 5 17:31:05 -118.223731 0.462578 BFGS: 6 17:31:06 -118.233370 0.621345 BFGS: 7 17:31:06 -118.257842 1.411243 BFGS: 8 17:31:07 -118.291354 1.802225 BFGS: 9 17:31:07 -118.322807 1.679948 BFGS: 10 17:31:07 -118.349005 0.972939 BFGS: 11 17:31:07 -118.361001 0.488212 BFGS: 12 17:31:07 -118.359949 0.081926 BFGS: 13 17:31:07 -118.360258 0.055276 BFGS: 14 17:31:07 -118.361213 0.196177 BFGS: 15 17:31:07 -118.362240 0.394437 BFGS: 16 17:31:07 -118.364105 0.642725 BFGS: 17 17:31:07 -118.365843 0.659245 BFGS: 18 17:31:07 -118.366597 0.353604 BFGS: 19 17:31:08 -118.366576 0.077813 BFGS: 20 17:31:08 -118.366573 0.004346 BFGS: 21 17:31:08 -118.366593 0.000818 BFGS: 22 17:31:08 -118.366602 0.000253 BFGS: 23 17:31:08 -118.366604 0.000013 BFGS: 24 17:31:08 -118.366604 0.000004 BFGS: 25 17:31:09 -118.366604 0.000001 BFGS: 26 17:31:09 -118.366604 0.000000 BFGS: 27 17:31:09 -118.366604 0.000000 Minimization converged after 27 steps. Maximum force component: 1.4169843945057425e-09 eV/Angstrom Maximum stress component: 1.5693758726210718e-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 0.00000000e+00 3.99515224e-54] [1.00000000e+00 5.00000000e-01 1.59806090e-53] [5.00000000e-01 5.00000000e-01 3.19612179e-53] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.41589743e-01 4.83179486e-01 2.50000000e-01] [5.16820514e-01 7.58410257e-01 2.50000000e-01] [2.41589743e-01 7.58410257e-01 2.50000000e-01] [7.58410257e-01 5.16820514e-01 7.50000000e-01] [4.83179486e-01 2.41589743e-01 7.50000000e-01] [7.58410257e-01 2.41589743e-01 7.50000000e-01] [4.43711566e-01 8.87423133e-01 2.50000000e-01] [1.12576867e-01 5.56288434e-01 2.50000000e-01] [4.43711566e-01 5.56288434e-01 2.50000000e-01] [5.56288434e-01 1.12576867e-01 7.50000000e-01] [8.87423133e-01 4.43711566e-01 7.50000000e-01] [5.56288434e-01 4.43711566e-01 7.50000000e-01]] cellpar = Cell([[9.078601627471638, -7.7846139713816e-18, -3.6141065779327092e-37], [-4.539300813735819, 7.862299640229183, -1.3490860907919023e-36], [4.1568694915540255e-37, -1.1176144062911018e-36, 5.226577869435973]]) 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] [ 2.58626704e-27 1.97105405e-10 1.71793456e-31] [-1.70698288e-10 -9.85527027e-11 3.43586912e-31] [ 1.70698288e-10 -9.85527027e-11 -8.58967281e-31] [-2.58626704e-27 -1.97105405e-10 -6.87173825e-31] [ 1.70698288e-10 9.85527027e-11 -1.71793456e-30] [-1.70698288e-10 9.85527027e-11 1.71793456e-31] [ 5.15622092e-26 1.41698439e-09 1.39496286e-27] [-1.22714448e-09 -7.08492197e-10 -7.03665997e-28] [ 1.22714448e-09 -7.08492197e-10 -1.40733199e-27] [-5.15622092e-26 -1.41698439e-09 -1.39633721e-27] [ 1.22714448e-09 7.08492197e-10 7.03665997e-28] [-1.22714448e-09 7.08492197e-10 -8.90019930e-47]] stress = [-7.74649030e-12 -7.74649030e-12 1.56937587e-11 7.93476096e-30 2.39401320e-30 -1.86696096e-27] energy per atom = -6.479909355415772 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0