element(s): ['Ce', 'O'] AFLOW prototype label: A2B3_mC10_5_c_ac Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.9309', '0.57759196', '0.29974659', '89.7304', '0.4944761', '0.33338899', '0.00017590163', '0.51312145', '0.74682047', '0.25258605', '0.99549564'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'O', 'O'] representative atom coordinates = [[6.6661101e-01 1.7590163e-04 4.8687855e-01] [0.0000000e+00 4.9447610e-01 0.0000000e+00] [2.5317953e-01 2.5258605e-01 4.5043600e-03]] spacegroup = 5 cell = [[10.9309, 0, 0], [0, 6.3136, 0], [0.015417211317184, 0, 3.2764637278009]] ========================================= Step Time Energy fmax BFGS: 0 15:14:19 -65.129624 0.8728 BFGS: 1 15:14:19 -65.153414 0.8347 BFGS: 2 15:14:19 -65.236457 0.6825 BFGS: 3 15:14:19 -65.300612 0.5328 BFGS: 4 15:14:19 -65.346726 0.3830 BFGS: 5 15:14:19 -65.375986 0.3316 BFGS: 6 15:14:19 -65.390593 0.4519 BFGS: 7 15:14:19 -65.395522 0.4677 BFGS: 8 15:14:19 -65.405675 0.4216 BFGS: 9 15:14:19 -65.417452 0.2661 BFGS: 10 15:14:19 -65.424341 0.0772 BFGS: 11 15:14:19 -65.425579 0.0266 BFGS: 12 15:14:19 -65.425667 0.0213 BFGS: 13 15:14:20 -65.425707 0.0176 BFGS: 14 15:14:20 -65.425785 0.0163 BFGS: 15 15:14:20 -65.425873 0.0233 BFGS: 16 15:14:20 -65.425981 0.0310 BFGS: 17 15:14:20 -65.426111 0.0329 BFGS: 18 15:14:20 -65.426256 0.0250 BFGS: 19 15:14:20 -65.426354 0.0102 BFGS: 20 15:14:20 -65.426381 0.0074 BFGS: 21 15:14:20 -65.426385 0.0065 BFGS: 22 15:14:20 -65.426388 0.0055 BFGS: 23 15:14:20 -65.426397 0.0041 BFGS: 24 15:14:20 -65.426410 0.0036 BFGS: 25 15:14:20 -65.426421 0.0036 BFGS: 26 15:14:20 -65.426426 0.0038 BFGS: 27 15:14:20 -65.426429 0.0034 BFGS: 28 15:14:20 -65.426432 0.0025 BFGS: 29 15:14:20 -65.426435 0.0023 BFGS: 30 15:14:20 -65.426435 0.0018 BFGS: 31 15:14:20 -65.426435 0.0016 BFGS: 32 15:14:20 -65.426434 0.0016 BFGS: 33 15:14:20 -65.426434 0.0016 BFGS: 34 15:14:20 -65.426435 0.0018 BFGS: 35 15:14:20 -65.426436 0.0020 BFGS: 36 15:14:20 -65.426439 0.0016 BFGS: 37 15:14:20 -65.426441 0.0014 BFGS: 38 15:14:20 -65.426442 0.0014 BFGS: 39 15:14:20 -65.426443 0.0015 BFGS: 40 15:14:20 -65.426444 0.0018 BFGS: 41 15:14:20 -65.426447 0.0024 BFGS: 42 15:14:20 -65.426453 0.0030 BFGS: 43 15:14:20 -65.426460 0.0031 BFGS: 44 15:14:20 -65.426465 0.0019 BFGS: 45 15:14:20 -65.426465 0.0009 BFGS: 46 15:14:20 -65.426465 0.0004 BFGS: 47 15:14:20 -65.426465 0.0005 BFGS: 48 15:14:20 -65.426465 0.0005 BFGS: 49 15:14:20 -65.426465 0.0005 BFGS: 50 15:14:20 -65.426465 0.0005 BFGS: 51 15:14:20 -65.426465 0.0004 BFGS: 52 15:14:20 -65.426465 0.0003 BFGS: 53 15:14:20 -65.426465 0.0003 BFGS: 54 15:14:20 -65.426465 0.0003 BFGS: 55 15:14:20 -65.426465 0.0003 BFGS: 56 15:14:20 -65.426465 0.0003 BFGS: 57 15:14:20 -65.426465 0.0003 BFGS: 58 15:14:20 -65.426466 0.0002 BFGS: 59 15:14:20 -65.426466 0.0001 BFGS: 60 15:14:20 -65.426466 0.0000 BFGS: 61 15:14:20 -65.426466 0.0000 BFGS: 62 15:14:20 -65.426466 0.0000 BFGS: 63 15:14:20 -65.426466 0.0000 BFGS: 64 15:14:20 -65.426466 0.0000 BFGS: 65 15:14:20 -65.426466 0.0000 BFGS: 66 15:14:20 -65.426466 0.0000 BFGS: 67 15:14:20 -65.426466 0.0000 Minimization converged after 67 steps. Maximum force component: 5.157300570507405e-09 eV/Angstrom Maximum stress component: 1.0471185924502396e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.66666667e-01 2.23640926e-10 5.00000000e-01] [3.33333333e-01 2.23640926e-10 5.00000000e-01] [1.66666667e-01 5.00000000e-01 5.00000000e-01] [8.33333333e-01 5.00000000e-01 5.00000000e-01] [1.62794582e-16 5.00002820e-01 1.00000000e+00] [5.00000000e-01 2.82027521e-06 1.00000000e+00] [2.49998590e-01 2.49998591e-01 1.68919373e-09] [7.50001410e-01 2.49998591e-01 9.99999998e-01] [7.49998590e-01 7.49998591e-01 1.68919373e-09] [2.50001410e-01 7.49998591e-01 9.99999998e-01]] cellpar = Cell([[10.576879884263635, 1.7967491189358573e-19, -0.024883920734543888], [1.0527627232409084e-19, 6.106581349594717, -4.2814757711553395e-18], [0.007744429066692725, -2.2493801302072358e-18, 3.29176298793335]]) forces = [[ 4.89897872e-10 4.97175320e-09 -3.24897020e-10] [-4.89897872e-10 4.97175320e-09 3.24897020e-10] [ 4.89897872e-10 4.97175320e-09 -3.24897020e-10] [-4.89897872e-10 4.97175320e-09 3.24897020e-10] [ 6.39762479e-30 3.71096120e-10 -2.60184702e-28] [ 6.39762479e-30 3.71096120e-10 -2.60184702e-28] [ 2.20221172e-09 -5.15730057e-09 -4.08932898e-09] [-2.20221172e-09 -5.15730057e-09 4.08932898e-09] [ 2.20221172e-09 -5.15730057e-09 -4.08932898e-09] [-2.20221172e-09 -5.15730057e-09 4.08932898e-09]] stress = [-1.04711859e-10 -5.68831840e-11 6.13915385e-11 6.47061664e-31 -3.73732597e-11 1.47688379e-30] energy per atom = -6.477454798982443 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B3_mC10_5_c_ac, while relaxed is A2B3_hP5_191_d_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.