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 16:35:30 -65.129624 0.872765 BFGS: 1 16:35:30 -65.153414 0.834696 BFGS: 2 16:35:30 -65.236457 0.682470 BFGS: 3 16:35:30 -65.300612 0.532810 BFGS: 4 16:35:31 -65.346726 0.382965 BFGS: 5 16:35:31 -65.375986 0.331550 BFGS: 6 16:35:31 -65.390593 0.451901 BFGS: 7 16:35:31 -65.395522 0.467661 BFGS: 8 16:35:31 -65.405675 0.421605 BFGS: 9 16:35:32 -65.417452 0.266091 BFGS: 10 16:35:32 -65.424341 0.077165 BFGS: 11 16:35:32 -65.425579 0.026641 BFGS: 12 16:35:32 -65.425667 0.021272 BFGS: 13 16:35:32 -65.425707 0.017639 BFGS: 14 16:35:32 -65.425785 0.016254 BFGS: 15 16:35:32 -65.425873 0.023294 BFGS: 16 16:35:32 -65.425981 0.031018 BFGS: 17 16:35:32 -65.426111 0.032856 BFGS: 18 16:35:33 -65.426256 0.024999 BFGS: 19 16:35:33 -65.426354 0.010173 BFGS: 20 16:35:33 -65.426381 0.007380 BFGS: 21 16:35:33 -65.426385 0.006452 BFGS: 22 16:35:33 -65.426388 0.005460 BFGS: 23 16:35:34 -65.426397 0.004144 BFGS: 24 16:35:34 -65.426410 0.003580 BFGS: 25 16:35:34 -65.426421 0.003586 BFGS: 26 16:35:34 -65.426426 0.003816 BFGS: 27 16:35:34 -65.426429 0.003435 BFGS: 28 16:35:34 -65.426432 0.002468 BFGS: 29 16:35:35 -65.426435 0.002310 BFGS: 30 16:35:35 -65.426435 0.001809 BFGS: 31 16:35:35 -65.426435 0.001565 BFGS: 32 16:35:36 -65.426434 0.001554 BFGS: 33 16:35:36 -65.426434 0.001619 BFGS: 34 16:35:36 -65.426435 0.001848 BFGS: 35 16:35:36 -65.426436 0.001960 BFGS: 36 16:35:37 -65.426439 0.001637 BFGS: 37 16:35:37 -65.426441 0.001382 BFGS: 38 16:35:37 -65.426442 0.001368 BFGS: 39 16:35:38 -65.426443 0.001506 BFGS: 40 16:35:38 -65.426444 0.001828 BFGS: 41 16:35:38 -65.426447 0.002374 BFGS: 42 16:35:39 -65.426453 0.003010 BFGS: 43 16:35:39 -65.426460 0.003080 BFGS: 44 16:35:39 -65.426465 0.001932 BFGS: 45 16:35:39 -65.426465 0.000902 BFGS: 46 16:35:39 -65.426465 0.000442 BFGS: 47 16:35:40 -65.426465 0.000517 BFGS: 48 16:35:40 -65.426465 0.000525 BFGS: 49 16:35:41 -65.426465 0.000521 BFGS: 50 16:35:41 -65.426465 0.000481 BFGS: 51 16:35:41 -65.426465 0.000380 BFGS: 52 16:35:41 -65.426465 0.000255 BFGS: 53 16:35:42 -65.426465 0.000271 BFGS: 54 16:35:42 -65.426465 0.000290 BFGS: 55 16:35:42 -65.426465 0.000294 BFGS: 56 16:35:42 -65.426465 0.000290 BFGS: 57 16:35:42 -65.426465 0.000251 BFGS: 58 16:35:43 -65.426466 0.000153 BFGS: 59 16:35:43 -65.426466 0.000069 BFGS: 60 16:35:43 -65.426466 0.000025 BFGS: 61 16:35:44 -65.426466 0.000002 BFGS: 62 16:35:44 -65.426466 0.000001 BFGS: 63 16:35:44 -65.426466 0.000000 BFGS: 64 16:35:44 -65.426466 0.000000 BFGS: 65 16:35:45 -65.426466 0.000000 BFGS: 66 16:35:45 -65.426466 0.000000 BFGS: 67 16:35:45 -65.426466 0.000000 Minimization converged after 67 steps. Maximum force component: 5.142881303967256e-09 eV/Angstrom Maximum stress component: 1.047041694455544e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.66666667e-01 2.23596132e-10 5.00000000e-01] [3.33333333e-01 2.23596132e-10 5.00000000e-01] [1.66666667e-01 5.00000000e-01 5.00000000e-01] [8.33333333e-01 5.00000000e-01 5.00000000e-01] [1.62698998e-16 5.00002820e-01 1.00000000e+00] [5.00000000e-01 2.82027534e-06 1.00000000e+00] [2.49998590e-01 2.49998591e-01 1.68919885e-09] [7.50001410e-01 2.49998591e-01 9.99999998e-01] [7.49998590e-01 7.49998591e-01 1.68919885e-09] [2.50001410e-01 7.49998591e-01 9.99999998e-01]] cellpar = Cell([[10.576879884264498, -3.365580388519717e-19, -0.024883920733596975], [-1.7541709191330798e-19, 6.106581349594288, -1.843363844749501e-18], [0.0077444290669653, -9.314046093598033e-19, 3.291762987933327]]) forces = [[ 4.90413904e-10 4.96446769e-09 -3.24796504e-10] [-4.90413904e-10 4.96446769e-09 3.24796504e-10] [ 4.90413904e-10 4.96446769e-09 -3.24796504e-10] [-4.90413904e-10 4.96446769e-09 3.24796504e-10] [-1.02502207e-29 3.56828437e-10 -1.07714055e-28] [-1.02502207e-29 3.56828437e-10 -1.07714055e-28] [ 2.22654563e-09 -5.14288130e-09 -4.08940421e-09] [-2.22654563e-09 -5.14288130e-09 4.08940421e-09] [ 2.22654563e-09 -5.14288130e-09 -4.08940421e-09] [-2.22654563e-09 -5.14288130e-09 4.08940421e-09]] stress = [-1.04704169e-10 -5.68841133e-11 6.13823747e-11 -1.07803215e-30 -3.73684953e-11 -2.46063519e-30] energy per atom = -6.477454798982476 =============================================== 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.