element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_223_jk_j Parameter names: ['a', 'y1', 'y2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7882', '0.64988921', '0.13690715', '0.64794988', '0.81519125'] 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 = [[0.25 0.64988921 0.14988921] [0. 0.64794988 0.81519125] [0.25 0.13690715 0.63690715]] spacegroup = 223 cell = [[10.7882, 0, 0], [0, 10.7882, 0], [0, 0, 10.7882]] ========================================= Step Time Energy fmax BFGS: 0 14:31:30 -474.400826 1.0520 BFGS: 1 14:31:30 -476.459881 9.0357 BFGS: 2 14:31:30 -475.284301 0.9465 BFGS: 3 14:31:30 -475.536092 0.7710 BFGS: 4 14:31:30 -475.689398 0.7657 BFGS: 5 14:31:30 -475.726475 1.1679 BFGS: 6 14:31:30 -476.369798 7.0164 BFGS: 7 14:31:30 -472.319519 89.8313 BFGS: 8 14:31:30 -476.497984 7.7489 BFGS: 9 14:31:30 -476.616102 7.5626 BFGS: 10 14:31:30 -454.824211 156.4099 BFGS: 11 14:31:30 -476.720175 6.7938 BFGS: 12 14:31:30 -476.796436 5.4828 BFGS: 13 14:31:30 -476.759740 9.8342 BFGS: 14 14:31:30 -476.879697 1.7379 BFGS: 15 14:31:30 -476.888070 0.3292 BFGS: 16 14:31:30 -476.892035 0.8269 BFGS: 17 14:31:30 -476.898242 1.5217 BFGS: 18 14:31:31 -476.927313 3.4314 BFGS: 19 14:31:31 -476.959649 4.2253 BFGS: 20 14:31:31 -476.995197 4.3258 BFGS: 21 14:31:31 -477.032182 4.0770 BFGS: 22 14:31:31 -477.069128 3.6828 BFGS: 23 14:31:31 -477.105308 3.2500 BFGS: 24 14:31:31 -477.140467 2.8264 BFGS: 25 14:31:31 -477.174524 2.4300 BFGS: 26 14:31:31 -477.207426 2.0659 BFGS: 27 14:31:31 -477.239085 1.7339 BFGS: 28 14:31:31 -477.269363 1.4318 BFGS: 29 14:31:31 -477.298075 1.1569 BFGS: 30 14:31:31 -477.324987 0.9062 BFGS: 31 14:31:31 -477.349821 0.6772 BFGS: 32 14:31:31 -477.372260 0.4673 BFGS: 33 14:31:31 -477.391938 0.2743 BFGS: 34 14:31:31 -477.408430 0.0959 BFGS: 35 14:31:31 -477.421214 0.0701 BFGS: 36 14:31:31 -477.429549 0.2272 BFGS: 37 14:31:32 -477.430656 0.2584 BFGS: 38 14:31:32 -477.430899 0.2210 BFGS: 39 14:31:32 -477.430563 0.0985 BFGS: 40 14:31:32 -477.430154 0.0237 BFGS: 41 14:31:32 -477.430003 0.0023 BFGS: 42 14:31:32 -477.429984 0.0004 BFGS: 43 14:31:32 -477.429980 0.0001 BFGS: 44 14:31:32 -477.429978 0.0001 BFGS: 45 14:31:32 -477.429977 0.0001 BFGS: 46 14:31:32 -477.429977 0.0000 BFGS: 47 14:31:32 -477.429977 0.0000 BFGS: 48 14:31:32 -477.429977 0.0000 BFGS: 49 14:31:32 -477.429977 0.0000 Minimization converged after 49 steps. Maximum force component: 2.443021566890007e-09 eV/Angstrom Maximum stress component: 5.793687142409662e-12 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 6.51324302e-01 1.51324302e-01] [7.50000000e-01 3.48675698e-01 1.51324302e-01] [7.50000000e-01 6.51324302e-01 8.48675698e-01] [2.50000000e-01 3.48675698e-01 8.48675698e-01] [1.51324302e-01 2.50000000e-01 6.51324302e-01] [1.51324302e-01 7.50000000e-01 3.48675698e-01] [8.48675698e-01 7.50000000e-01 6.51324302e-01] [8.48675698e-01 2.50000000e-01 3.48675698e-01] [6.51324302e-01 1.51324302e-01 2.50000000e-01] [3.48675698e-01 1.51324302e-01 7.50000000e-01] [6.51324302e-01 8.48675698e-01 7.50000000e-01] [3.48675698e-01 8.48675698e-01 2.50000000e-01] [7.50000000e-01 3.48675698e-01 8.48675698e-01] [2.50000000e-01 6.51324302e-01 8.48675698e-01] [2.50000000e-01 3.48675698e-01 1.51324302e-01] [7.50000000e-01 6.51324302e-01 1.51324302e-01] [8.48675698e-01 7.50000000e-01 3.48675698e-01] [8.48675698e-01 2.50000000e-01 6.51324302e-01] [1.51324302e-01 2.50000000e-01 3.48675698e-01] [1.51324302e-01 7.50000000e-01 6.51324302e-01] [3.48675698e-01 8.48675698e-01 7.50000000e-01] [6.51324302e-01 8.48675698e-01 2.50000000e-01] [3.48675698e-01 1.51324302e-01 2.50000000e-01] [6.51324302e-01 1.51324302e-01 7.50000000e-01] [4.11643471e-17 6.46908728e-01 8.15870854e-01] [4.11643471e-17 3.53091272e-01 8.15870854e-01] [4.11643471e-17 6.46908728e-01 1.84129146e-01] [4.11643471e-17 3.53091272e-01 1.84129146e-01] [8.15870854e-01 0.00000000e+00 6.46908728e-01] [8.15870854e-01 1.81082813e-35 3.53091272e-01] [1.84129146e-01 1.30379626e-33 6.46908728e-01] [1.84129146e-01 1.10460516e-33 3.53091272e-01] [6.46908728e-01 8.15870854e-01 2.05821736e-17] [3.53091272e-01 8.15870854e-01 2.05821736e-17] [6.46908728e-01 1.84129146e-01 2.05821736e-17] [3.53091272e-01 1.84129146e-01 2.05821736e-17] [1.46908728e-01 5.00000000e-01 6.84129146e-01] [8.53091272e-01 5.00000000e-01 6.84129146e-01] [1.46908728e-01 5.00000000e-01 3.15870854e-01] [8.53091272e-01 5.00000000e-01 3.15870854e-01] [5.00000000e-01 3.15870854e-01 8.53091272e-01] [5.00000000e-01 3.15870854e-01 1.46908728e-01] [5.00000000e-01 6.84129146e-01 8.53091272e-01] [5.00000000e-01 6.84129146e-01 1.46908728e-01] [3.15870854e-01 1.46908728e-01 5.00000000e-01] [3.15870854e-01 8.53091272e-01 5.00000000e-01] [6.84129146e-01 1.46908728e-01 5.00000000e-01] [6.84129146e-01 8.53091272e-01 5.00000000e-01] [2.50000000e-01 1.36373372e-01 6.36373372e-01] [7.50000000e-01 8.63626628e-01 6.36373372e-01] [7.50000000e-01 1.36373372e-01 3.63626628e-01] [2.50000000e-01 8.63626628e-01 3.63626628e-01] [6.36373372e-01 2.50000000e-01 1.36373372e-01] [6.36373372e-01 7.50000000e-01 8.63626628e-01] [3.63626628e-01 7.50000000e-01 1.36373372e-01] [3.63626628e-01 2.50000000e-01 8.63626628e-01] [1.36373372e-01 6.36373372e-01 2.50000000e-01] [8.63626628e-01 6.36373372e-01 7.50000000e-01] [1.36373372e-01 3.63626628e-01 7.50000000e-01] [8.63626628e-01 3.63626628e-01 2.50000000e-01] [7.50000000e-01 8.63626628e-01 3.63626628e-01] [2.50000000e-01 1.36373372e-01 3.63626628e-01] [2.50000000e-01 8.63626628e-01 6.36373372e-01] [7.50000000e-01 1.36373372e-01 6.36373372e-01] [3.63626628e-01 7.50000000e-01 8.63626628e-01] [3.63626628e-01 2.50000000e-01 1.36373372e-01] [6.36373372e-01 2.50000000e-01 8.63626628e-01] [6.36373372e-01 7.50000000e-01 1.36373372e-01] [8.63626628e-01 3.63626628e-01 7.50000000e-01] [1.36373372e-01 3.63626628e-01 2.50000000e-01] [8.63626628e-01 6.36373372e-01 2.50000000e-01] [1.36373372e-01 6.36373372e-01 7.50000000e-01]] cellpar = Cell([[10.635630780591418, -2.0582114645307036e-31, 1.1073747545433257e-31], [-4.777436504182015e-32, 10.635630780591418, -2.7475478465034623e-18], [-1.8071528606056196e-32, -2.7475478465034326e-18, 10.635630780591418]]) forces = [[ 8.73961805e-31 -8.26650668e-11 -8.26650668e-11] [-4.19501666e-30 8.26650668e-11 -8.26650668e-11] [ 2.30864253e-43 -8.26650668e-11 8.26650668e-11] [-5.11784896e-43 8.26650668e-11 8.26650668e-11] [-8.26650668e-11 2.27535581e-29 -8.26650668e-11] [-8.26650668e-11 -2.18795962e-29 8.26650668e-11] [ 8.26650668e-11 2.13552192e-29 -8.26650668e-11] [ 8.26650668e-11 -2.65989900e-29 8.26650668e-11] [-8.26650668e-11 -8.26650668e-11 2.27535581e-29] [ 8.26650668e-11 -8.26650668e-11 2.31031428e-29] [-8.26650668e-11 8.26650668e-11 -1.99568803e-29] [ 8.26650668e-11 8.26650668e-11 -2.55502358e-29] [-4.19501666e-30 8.26650668e-11 8.26650668e-11] [-4.28241284e-30 -8.26650668e-11 8.26650668e-11] [-2.30864253e-43 8.26650668e-11 -8.26650668e-11] [ 5.11784896e-43 -8.26650668e-11 -8.26650668e-11] [ 8.26650668e-11 -2.65989900e-29 8.26650668e-11] [ 8.26650668e-11 1.99568803e-29 -8.26650668e-11] [-8.26650668e-11 -2.27535581e-29 8.26650668e-11] [-8.26650668e-11 2.31031428e-29 -8.26650668e-11] [ 8.26650668e-11 8.26650668e-11 -2.48510664e-29] [-8.26650668e-11 8.26650668e-11 -2.20543886e-29] [ 8.26650668e-11 -8.26650668e-11 1.84492962e-29] [-8.26650668e-11 -8.26650668e-11 2.27535581e-29] [ 4.76606166e-42 -1.14718506e-09 2.27759681e-10] [-1.39833889e-30 1.14718506e-09 2.27759681e-10] [ 3.32105486e-30 -1.14718506e-09 -2.27759681e-10] [-1.39833889e-30 1.14718506e-09 -2.27759681e-10] [ 2.27759681e-10 2.97405961e-28 -1.14718506e-09] [ 2.27759681e-10 -2.97405961e-28 1.14718506e-09] [-2.27759681e-10 2.98279923e-28 -1.14718506e-09] [-2.27759681e-10 -2.97930338e-28 1.14718506e-09] [-1.14718506e-09 2.27759681e-10 -5.81389600e-29] [ 1.14718506e-09 2.27759681e-10 -6.02364683e-29] [-1.14718506e-09 -2.27759681e-10 6.33827308e-29] [ 1.14718506e-09 -2.27759681e-10 5.76145829e-29] [-1.14718506e-09 5.97120912e-29 -2.27759681e-10] [ 1.14718506e-09 5.94280537e-29 -2.27759681e-10] [-1.14718506e-09 -5.71776020e-29 2.27759681e-10] [ 1.14718506e-09 -5.88381294e-29 2.27759681e-10] [ 1.04875417e-30 2.27759681e-10 1.14718506e-09] [ 1.74792361e-30 2.27759681e-10 -1.14718506e-09] [-9.26161659e-43 -2.27759681e-10 1.14718506e-09] [-1.39833889e-30 -2.27759681e-10 -1.14718506e-09] [ 2.27759681e-10 -1.14718506e-09 2.96007622e-28] [ 2.27759681e-10 1.14718506e-09 -2.96706792e-28] [-2.27759681e-10 -1.14718506e-09 2.94609284e-28] [-2.27759681e-10 1.14718506e-09 -2.95658038e-28] [ 1.04875417e-29 2.44302157e-09 2.44302157e-09] [ 4.19501666e-30 -2.44302157e-09 2.44302157e-09] [ 1.39833889e-29 2.44302157e-09 -2.44302157e-09] [-1.78178963e-29 -2.44302157e-09 -2.44302157e-09] [ 2.44302157e-09 -6.35311194e-28 2.44302157e-09] [ 2.44302157e-09 6.24124483e-28 -2.44302157e-09] [-2.44302157e-09 -6.24124483e-28 2.44302157e-09] [-2.44302157e-09 6.33912855e-28 -2.44302157e-09] [ 2.44302157e-09 2.44302157e-09 -6.35660779e-28] [-2.44302157e-09 2.44302157e-09 -6.30067423e-28] [ 2.44302157e-09 -2.44302157e-09 6.35660779e-28] [-2.44302157e-09 -2.44302157e-09 6.35922968e-28] [-9.78837221e-30 -2.44302157e-09 -2.44302157e-09] [ 6.29252499e-30 2.44302157e-09 -2.44302157e-09] [ 9.78837221e-30 -2.44302157e-09 2.44302157e-09] [-1.51249081e-41 2.44302157e-09 2.44302157e-09] [-2.44302157e-09 6.40205380e-28 -2.44302157e-09] [-2.44302157e-09 -6.29717839e-28 2.44302157e-09] [ 2.44302157e-09 6.24124483e-28 -2.44302157e-09] [ 2.44302157e-09 -6.37408703e-28 2.44302157e-09] [-2.44302157e-09 -2.44302157e-09 6.40554965e-28] [ 2.44302157e-09 -2.44302157e-09 6.22726144e-28] [-2.44302157e-09 2.44302157e-09 -6.35311194e-28] [ 2.44302157e-09 2.44302157e-09 -6.36010364e-28]] stress = [ 5.79368714e-12 5.79368714e-12 5.79368714e-12 -9.80949949e-28 1.19111298e-60 3.86294562e-60] energy per atom = -6.534958807096644 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0