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 15:07:00 -1.469173 50.5841 BFGS: 1 15:07:00 -10.262899 376.2223 BFGS: 2 15:07:00 -16.484051 293.3651 BFGS: 3 15:07:00 -19.850709 145.8244 BFGS: 4 15:07:00 -21.696263 81.3839 BFGS: 5 15:07:00 -23.104325 50.3152 BFGS: 6 15:07:00 -24.331756 34.3556 BFGS: 7 15:07:00 -25.452902 26.0586 BFGS: 8 15:07:00 -26.497097 21.9165 BFGS: 9 15:07:00 -27.471574 20.2940 BFGS: 10 15:07:00 -28.374731 20.7040 BFGS: 11 15:07:00 -29.187764 23.5821 BFGS: 12 15:07:00 -29.893358 28.7615 BFGS: 13 15:07:00 -30.434370 36.6284 BFGS: 14 15:07:00 -30.681128 46.7576 BFGS: 15 15:07:00 -30.779401 41.7983 BFGS: 16 15:07:00 -30.897192 37.6030 BFGS: 17 15:07:00 -31.084306 30.7718 BFGS: 18 15:07:00 -31.384708 24.7642 BFGS: 19 15:07:00 -31.811086 16.6309 BFGS: 20 15:07:00 -32.231911 14.3565 BFGS: 21 15:07:01 -32.734018 9.2834 BFGS: 22 15:07:01 -33.054627 7.3936 BFGS: 23 15:07:01 -33.443122 4.9506 BFGS: 24 15:07:01 -33.724376 3.5968 BFGS: 25 15:07:01 -33.977710 3.3191 BFGS: 26 15:07:01 -34.230459 4.7707 BFGS: 27 15:07:01 -34.546092 4.3635 BFGS: 28 15:07:01 -34.735627 0.9547 BFGS: 29 15:07:01 -34.752251 0.2595 BFGS: 30 15:07:01 -34.755894 0.2005 BFGS: 31 15:07:01 -34.759076 0.0425 BFGS: 32 15:07:01 -34.759201 0.0210 BFGS: 33 15:07:01 -34.759226 0.0214 BFGS: 34 15:07:01 -34.759228 0.0213 BFGS: 35 15:07:01 -34.759274 0.0187 BFGS: 36 15:07:01 -34.759319 0.0138 BFGS: 37 15:07:01 -34.759364 0.0108 BFGS: 38 15:07:01 -34.759375 0.0037 BFGS: 39 15:07:01 -34.759375 0.0004 BFGS: 40 15:07:01 -34.759374 0.0000 BFGS: 41 15:07:01 -34.759374 0.0000 BFGS: 42 15:07:02 -34.759374 0.0000 BFGS: 43 15:07:02 -34.759374 0.0000 BFGS: 44 15:07:03 -34.759374 0.0000 BFGS: 45 15:07:03 -34.759374 0.0000 Minimization converged after 45 steps. Maximum force component: 2.6555754797440693e-09 eV/Angstrom Maximum stress component: 4.748069959329255e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[3.06972728e-01 3.06972728e-01 0.00000000e+00] [6.93027272e-01 6.93027272e-01 7.82406781e-33] [1.93027272e-01 8.06972728e-01 5.00000000e-01] [8.06972728e-01 1.93027272e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.766847813545353, -2.0711416667296275e-35, 2.51645170749982e-32], [-4.42147632757652e-35, 4.766847813545352, -4.129781333228275e-17], [-3.817248619490209e-33, -2.5227148368681963e-17, 3.1507783262246623]]) forces = [[ 2.65557548e-09 2.65557548e-09 -1.85898126e-25] [-2.65557548e-09 -2.65557548e-09 -3.02776138e-25] [-2.65557548e-09 2.65557548e-09 3.02776138e-25] [ 2.65557548e-09 -2.65557548e-09 1.85898126e-25] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 3.02756225e-10 3.02756225e-10 4.74806996e-10 -9.14434952e-26 9.26005280e-27 -1.01052522e-42] energy per atom = -5.6972159687193615 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0