element(s): ['O', 'Ti'] AFLOW prototype label: A2B_hP9_189_fg_ad Parameter names: ['a', 'c/a', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3948', '0.58415511', '0.5999051', '0.26202319'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0.4000949 0. 0. ] [0.73797681 0. 0.5 ] [0. 0. 0. ] [0.33333333 0.66666667 0.5 ]] spacegroup = 189 cell = [[5.3948, 0, 0], [-2.6974, 4.6720338483363, 0], [0, 0, 3.1514]] ========================================= Step Time Energy fmax BFGS: 0 19:16:58 -32.566030 5.9953 BFGS: 1 19:16:58 -33.533830 5.9340 BFGS: 2 19:16:58 -34.474678 5.8515 BFGS: 3 19:16:58 -35.384570 5.7356 BFGS: 4 19:16:58 -36.259130 5.5975 BFGS: 5 19:16:58 -37.109139 5.4218 BFGS: 6 19:16:58 -37.940409 5.3865 BFGS: 7 19:16:58 -38.763026 5.3443 BFGS: 8 19:16:58 -39.569057 5.2586 BFGS: 9 19:16:58 -40.351661 5.1219 BFGS: 10 19:16:58 -41.107638 4.9195 BFGS: 11 19:16:58 -41.831428 4.6245 BFGS: 12 19:16:58 -42.515117 4.2961 BFGS: 13 19:16:58 -43.148006 3.9723 BFGS: 14 19:16:58 -43.723776 3.6319 BFGS: 15 19:16:58 -44.239432 3.2562 BFGS: 16 19:16:58 -44.690961 2.8013 BFGS: 17 19:16:58 -45.066632 2.2671 BFGS: 18 19:16:58 -45.364268 1.7087 BFGS: 19 19:16:58 -45.597450 1.4159 BFGS: 20 19:16:58 -45.800323 1.4481 BFGS: 21 19:16:58 -45.972922 1.4811 BFGS: 22 19:16:58 -46.124972 1.4680 BFGS: 23 19:16:58 -46.271598 1.4915 BFGS: 24 19:16:58 -46.404713 1.3411 BFGS: 25 19:16:58 -46.523145 1.1553 BFGS: 26 19:16:58 -46.631288 1.0505 BFGS: 27 19:16:58 -46.733050 1.0738 BFGS: 28 19:16:58 -46.836813 1.0951 BFGS: 29 19:16:58 -46.938472 1.0733 BFGS: 30 19:16:59 -47.035167 1.1513 BFGS: 31 19:16:59 -47.129242 1.2246 BFGS: 32 19:16:59 -47.219603 1.2938 BFGS: 33 19:16:59 -47.309700 1.3409 BFGS: 34 19:16:59 -47.404204 1.4182 BFGS: 35 19:16:59 -47.513567 1.5425 BFGS: 36 19:16:59 -47.652054 1.6530 BFGS: 37 19:16:59 -47.806633 1.7457 BFGS: 38 19:16:59 -47.984338 1.8136 BFGS: 39 19:16:59 -48.201754 1.8543 BFGS: 40 19:16:59 -48.454563 2.2009 BFGS: 41 19:16:59 -48.740318 2.4976 BFGS: 42 19:16:59 -49.049983 2.6895 BFGS: 43 19:16:59 -49.363796 2.6854 BFGS: 44 19:16:59 -49.656902 2.6153 BFGS: 45 19:16:59 -49.917230 2.1830 BFGS: 46 19:16:59 -50.137220 1.6576 BFGS: 47 19:16:59 -50.316158 1.2985 BFGS: 48 19:16:59 -50.462886 1.1005 BFGS: 49 19:16:59 -50.582287 0.9466 BFGS: 50 19:16:59 -50.682919 0.8668 BFGS: 51 19:16:59 -50.772178 0.8376 BFGS: 52 19:16:59 -50.855499 0.8471 BFGS: 53 19:16:59 -50.938259 0.9687 BFGS: 54 19:16:59 -51.019830 1.0594 BFGS: 55 19:16:59 -51.104574 1.0928 BFGS: 56 19:16:59 -51.191448 1.0670 BFGS: 57 19:16:59 -51.278070 0.9244 BFGS: 58 19:16:59 -51.362451 0.8910 BFGS: 59 19:16:59 -51.449250 0.9423 BFGS: 60 19:16:59 -51.546102 0.9720 BFGS: 61 19:16:59 -51.656595 1.0369 BFGS: 62 19:16:59 -51.783847 1.1321 BFGS: 63 19:16:59 -51.945689 1.6966 BFGS: 64 19:16:59 -52.168009 2.5796 BFGS: 65 19:16:59 -52.317292 4.7321 BFGS: 66 19:16:59 -52.521959 5.5154 BFGS: 67 19:16:59 -52.771524 6.1484 BFGS: 68 19:16:59 -53.059523 6.4769 BFGS: 69 19:16:59 -53.371982 6.5473 BFGS: 70 19:16:59 -53.669588 6.1331 BFGS: 71 19:16:59 -53.964606 5.4903 BFGS: 72 19:16:59 -54.255694 4.6498 BFGS: 73 19:16:59 -54.543348 3.6442 BFGS: 74 19:16:59 -54.827271 2.5034 BFGS: 75 19:16:59 -55.107321 2.0973 BFGS: 76 19:16:59 -55.382748 2.0077 BFGS: 77 19:16:59 -55.616450 2.2046 BFGS: 78 19:16:59 -55.798027 2.3148 BFGS: 79 19:16:59 -55.942516 2.9849 BFGS: 80 19:16:59 -56.074219 3.1561 BFGS: 81 19:16:59 -56.222825 2.7380 BFGS: 82 19:16:59 -56.345098 2.1369 BFGS: 83 19:16:59 -56.419895 1.2496 BFGS: 84 19:16:59 -56.445721 1.2435 BFGS: 85 19:16:59 -56.489015 1.2555 BFGS: 86 19:16:59 -56.562487 1.8198 BFGS: 87 19:16:59 -56.590072 1.2721 BFGS: 88 19:16:59 -56.654031 1.3124 BFGS: 89 19:16:59 -56.624583 4.3891 BFGS: 90 19:16:59 -56.730613 0.3824 BFGS: 91 19:16:59 -56.732658 0.0572 BFGS: 92 19:16:59 -56.732931 0.0283 BFGS: 93 19:16:59 -56.732973 0.0233 BFGS: 94 19:16:59 -56.733178 0.0370 BFGS: 95 19:16:59 -56.733550 0.0550 BFGS: 96 19:16:59 -56.734241 0.0554 BFGS: 97 19:16:59 -56.734902 0.0335 BFGS: 98 19:16:59 -56.735218 0.0180 BFGS: 99 19:16:59 -56.735274 0.0064 BFGS: 100 19:16:59 -56.735276 0.0023 BFGS: 101 19:16:59 -56.735277 0.0006 BFGS: 102 19:16:59 -56.735277 0.0000 BFGS: 103 19:16:59 -56.735277 0.0000 BFGS: 104 19:16:59 -56.735277 0.0000 BFGS: 105 19:16:59 -56.735277 0.0000 Minimization converged after 105 steps. Maximum force component: 1.546762961014087e-09 eV/Angstrom Maximum stress component: 2.405316307601194e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] basis = [[2.86438729e-01 2.60505295e-32 1.24063143e-34] [1.00000000e+00 2.86438729e-01 6.78472070e-35] [7.13561271e-01 7.13561271e-01 1.92015099e-35] [7.75024973e-01 4.31689654e-32 5.00000000e-01] [1.00000000e+00 7.75024973e-01 5.00000000e-01] [2.24975027e-01 2.24975027e-01 5.00000000e-01] [8.23180118e-17 0.00000000e+00 2.54274031e-69] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [6.66666667e-01 3.33333333e-01 5.00000000e-01]] cellpar = Cell([[4.780588095924418, 6.582683660886359e-17, 3.886512535354373e-37], [-2.390294047962209, 4.140110736100024, 2.165031240918118e-37], [2.1328983691266942e-36, 4.003780394250999e-36, 1.8234294999786014]]) forces = [[-1.54676296e-09 -2.12976433e-26 -1.25748412e-46] [ 7.73381481e-10 -1.33953602e-09 -7.00497526e-47] [ 7.73381481e-10 1.33953602e-09 1.95798165e-46] [ 7.15168472e-10 9.84731922e-27 5.81416172e-47] [-3.57584236e-10 6.19354064e-10 1.49836692e-32] [-3.57584236e-10 -6.19354064e-10 -9.05301445e-47] [ 7.85670636e-32 -1.36082146e-31 -7.11628544e-69] [ 3.92835318e-32 -6.80410730e-32 -3.55814272e-69] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 2.40531631e-10 2.40531631e-10 -1.13782453e-10 -8.70799665e-33 -3.15559187e-46 -5.92528568e-26] energy per atom = -6.303919619817071 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0