element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP6_136_f_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2324', '0.63647103', '0.30675261'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.30675261 0.30675261 0. ] [0. 0. 0. ]] spacegroup = 136 cell = [[4.2324, 0, 0], [0, 4.2324, 0], [0, 0, 2.6938]] ========================================= Step Time Energy fmax BFGS: 0 17:26:44 -1.469173 50.584144 BFGS: 1 17:26:44 -10.262899 376.222303 BFGS: 2 17:26:44 -16.484051 293.365081 BFGS: 3 17:26:44 -19.850709 145.824370 BFGS: 4 17:26:44 -21.696263 81.383903 BFGS: 5 17:26:44 -23.104325 50.315209 BFGS: 6 17:26:44 -24.331756 34.355609 BFGS: 7 17:26:44 -25.452902 26.058605 BFGS: 8 17:26:44 -26.497097 21.916538 BFGS: 9 17:26:45 -27.471574 20.294048 BFGS: 10 17:26:45 -28.374731 20.703986 BFGS: 11 17:26:45 -29.187764 23.582137 BFGS: 12 17:26:45 -29.893358 28.761496 BFGS: 13 17:26:45 -30.434370 36.628394 BFGS: 14 17:26:45 -30.681128 46.757628 BFGS: 15 17:26:45 -30.779401 41.798272 BFGS: 16 17:26:45 -30.897192 37.602966 BFGS: 17 17:26:45 -31.084306 30.771807 BFGS: 18 17:26:45 -31.384708 24.764191 BFGS: 19 17:26:45 -31.811086 16.630885 BFGS: 20 17:26:45 -32.231911 14.356519 BFGS: 21 17:26:45 -32.734018 9.283445 BFGS: 22 17:26:45 -33.054627 7.393632 BFGS: 23 17:26:45 -33.443122 4.950615 BFGS: 24 17:26:45 -33.724376 3.596763 BFGS: 25 17:26:45 -33.977710 3.319065 BFGS: 26 17:26:46 -34.230459 4.770685 BFGS: 27 17:26:46 -34.546092 4.363483 BFGS: 28 17:26:46 -34.735627 0.954672 BFGS: 29 17:26:46 -34.752251 0.259542 BFGS: 30 17:26:46 -34.755894 0.200483 BFGS: 31 17:26:46 -34.759076 0.042527 BFGS: 32 17:26:46 -34.759201 0.021002 BFGS: 33 17:26:46 -34.759226 0.021351 BFGS: 34 17:26:46 -34.759228 0.021345 BFGS: 35 17:26:46 -34.759274 0.018699 BFGS: 36 17:26:46 -34.759319 0.013827 BFGS: 37 17:26:46 -34.759364 0.010794 BFGS: 38 17:26:46 -34.759375 0.003680 BFGS: 39 17:26:46 -34.759375 0.000369 BFGS: 40 17:26:46 -34.759374 0.000030 BFGS: 41 17:26:46 -34.759374 0.000002 BFGS: 42 17:26:46 -34.759374 0.000000 BFGS: 43 17:26:47 -34.759374 0.000000 BFGS: 44 17:26:47 -34.759374 0.000000 Minimization converged after 44 steps. Maximum force component: 1.638041356643939e-09 eV/Angstrom Maximum stress component: 3.9294805452072607e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[3.06972728e-01 3.06972728e-01 3.81423306e-32] [6.93027272e-01 6.93027272e-01 0.00000000e+00] [1.93027272e-01 8.06972728e-01 5.00000000e-01] [8.06972728e-01 1.93027272e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 2.17161506e-49] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.766847813709275, -2.4296828735197015e-34, 5.62136856186553e-32], [-2.5532166436502378e-34, 4.766847813709276, -4.9558435876274326e-17], [-8.223007968698121e-33, -2.9877569054151995e-17, 3.150778326151853]]) forces = [[ 1.63804136e-09 1.63804136e-09 -1.70497477e-26] [-1.63804136e-09 -1.63804136e-09 1.70497477e-26] [-1.63804136e-09 1.63804136e-09 -1.70497477e-26] [ 1.63804136e-09 -1.63804136e-09 1.70497477e-26] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.92948055e-10 -3.92948055e-10 -2.06782825e-10 5.87061194e-27 -7.89752675e-43 8.44974575e-59] energy per atom = -5.6972159661316155 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0