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_BroqvistKullgrenWolf_2015_CeO__SM_063950220736_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 13:34:22 -68.161763 1.001011 BFGS: 1 13:34:22 -68.180343 0.941411 BFGS: 2 13:34:22 -68.239241 0.734738 BFGS: 3 13:34:22 -68.288242 0.529716 BFGS: 4 13:34:22 -68.327386 0.349797 BFGS: 5 13:34:22 -68.356742 0.330942 BFGS: 6 13:34:22 -68.376479 0.300997 BFGS: 7 13:34:22 -68.387140 0.251812 BFGS: 8 13:34:22 -68.390946 0.287377 BFGS: 9 13:34:22 -68.398664 0.276568 BFGS: 10 13:34:23 -68.405095 0.167414 BFGS: 11 13:34:23 -68.407835 0.042872 BFGS: 12 13:34:23 -68.408217 0.016929 BFGS: 13 13:34:23 -68.408248 0.013294 BFGS: 14 13:34:23 -68.408273 0.010743 BFGS: 15 13:34:23 -68.408307 0.013697 BFGS: 16 13:34:23 -68.408347 0.019408 BFGS: 17 13:34:23 -68.408397 0.021861 BFGS: 18 13:34:23 -68.408449 0.017393 BFGS: 19 13:34:24 -68.408485 0.007754 BFGS: 20 13:34:24 -68.408498 0.005546 BFGS: 21 13:34:24 -68.408501 0.004993 BFGS: 22 13:34:24 -68.408505 0.004445 BFGS: 23 13:34:24 -68.408512 0.004395 BFGS: 24 13:34:24 -68.408522 0.004102 BFGS: 25 13:34:24 -68.408530 0.002502 BFGS: 26 13:34:24 -68.408533 0.002646 BFGS: 27 13:34:24 -68.408534 0.002389 BFGS: 28 13:34:24 -68.408535 0.001877 BFGS: 29 13:34:24 -68.408536 0.001382 BFGS: 30 13:34:25 -68.408537 0.001344 BFGS: 31 13:34:25 -68.408537 0.001186 BFGS: 32 13:34:25 -68.408537 0.001206 BFGS: 33 13:34:25 -68.408537 0.001230 BFGS: 34 13:34:25 -68.408537 0.001244 BFGS: 35 13:34:25 -68.408538 0.001198 BFGS: 36 13:34:25 -68.408538 0.001126 BFGS: 37 13:34:25 -68.408539 0.001110 BFGS: 38 13:34:25 -68.408539 0.001126 BFGS: 39 13:34:25 -68.408540 0.001271 BFGS: 40 13:34:25 -68.408542 0.001564 BFGS: 41 13:34:25 -68.408544 0.001976 BFGS: 42 13:34:25 -68.408548 0.002576 BFGS: 43 13:34:25 -68.408552 0.002458 BFGS: 44 13:34:25 -68.408553 0.002071 BFGS: 45 13:34:25 -68.408553 0.002090 BFGS: 46 13:34:25 -68.408553 0.001993 BFGS: 47 13:34:25 -68.408554 0.001717 BFGS: 48 13:34:25 -68.408555 0.001432 BFGS: 49 13:34:25 -68.408557 0.001368 BFGS: 50 13:34:26 -68.408558 0.000956 BFGS: 51 13:34:26 -68.408559 0.000695 BFGS: 52 13:34:26 -68.408559 0.000658 BFGS: 53 13:34:26 -68.408559 0.000721 BFGS: 54 13:34:26 -68.408559 0.000791 BFGS: 55 13:34:26 -68.408559 0.000843 BFGS: 56 13:34:26 -68.408560 0.000792 BFGS: 57 13:34:26 -68.408560 0.000525 BFGS: 58 13:34:26 -68.408560 0.000201 BFGS: 59 13:34:26 -68.408560 0.000048 BFGS: 60 13:34:26 -68.408560 0.000010 BFGS: 61 13:34:26 -68.408560 0.000003 BFGS: 62 13:34:26 -68.408560 0.000002 BFGS: 63 13:34:26 -68.408560 0.000001 BFGS: 64 13:34:26 -68.408560 0.000000 BFGS: 65 13:34:26 -68.408560 0.000000 BFGS: 66 13:34:26 -68.408560 0.000000 BFGS: 67 13:34:26 -68.408560 0.000000 BFGS: 68 13:34:26 -68.408560 0.000000 BFGS: 69 13:34:26 -68.408560 0.000000 BFGS: 70 13:34:26 -68.408560 0.000000 BFGS: 71 13:34:26 -68.408560 0.000000 BFGS: 72 13:34:26 -68.408560 0.000000 BFGS: 73 13:34:26 -68.408560 0.000000 BFGS: 74 13:34:26 -68.408560 0.000000 BFGS: 75 13:34:26 -68.408560 0.000000 BFGS: 76 13:34:26 -68.408560 0.000000 BFGS: 77 13:34:26 -68.408560 0.000000 BFGS: 78 13:34:26 -68.408560 0.000000 BFGS: 79 13:34:26 -68.408560 0.000000 BFGS: 80 13:34:26 -68.408560 0.000000 BFGS: 81 13:34:26 -68.408560 0.000000 Minimization converged after 81 steps. Maximum force component: 6.402739934707061e-09 eV/Angstrom Maximum stress component: 3.3795721026086564e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.66666667e-01 2.68528928e-10 5.00000000e-01] [3.33333333e-01 2.68528928e-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 4.99999996e-01 1.00000000e+00] [5.00000000e-01 9.99999996e-01 1.00000000e+00] [2.50000002e-01 2.50000003e-01 1.03194181e-09] [7.49999998e-01 2.50000003e-01 9.99999999e-01] [7.50000002e-01 7.50000003e-01 1.03194181e-09] [2.49999998e-01 7.50000003e-01 9.99999999e-01]] cellpar = Cell([[10.693067319108481, -3.7811388356960214e-19, -0.025144880068877485], [-1.7286464390833101e-19, 6.173662357680089, -1.1746061392264704e-17], [0.007932761333957395, -6.114443507062749e-18, 3.3734718131125034]]) forces = [[-4.74476391e-09 4.40451121e-09 -2.92966203e-10] [ 4.74476391e-09 4.40451121e-09 2.92966203e-10] [-4.74476391e-09 4.40451121e-09 -2.92966203e-10] [ 4.74476391e-09 4.40451121e-09 2.92966203e-10] [-1.11902162e-28 3.99645727e-09 -7.60369287e-27] [-1.11902162e-28 3.99645727e-09 -7.60369287e-27] [-4.93589571e-09 -6.40273993e-09 -5.19717944e-09] [ 4.93589571e-09 -6.40273993e-09 5.19717944e-09] [-4.93589571e-09 -6.40273993e-09 -5.19717944e-09] [ 4.93589571e-09 -6.40273993e-09 5.19717944e-09]] stress = [ 3.37957210e-10 3.28852908e-11 -4.69458749e-11 4.51818789e-32 1.49583050e-12 9.15588927e-30] energy per atom = -6.775660593264968 =============================================== 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.