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_001 ==== 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 09:21:48 -32.566030 5.995306 BFGS: 1 09:21:48 -33.533830 5.934044 BFGS: 2 09:21:48 -34.474678 5.851472 BFGS: 3 09:21:48 -35.384570 5.735574 BFGS: 4 09:21:48 -36.259130 5.597548 BFGS: 5 09:21:48 -37.109139 5.421845 BFGS: 6 09:21:48 -37.940409 5.386520 BFGS: 7 09:21:48 -38.763026 5.344342 BFGS: 8 09:21:48 -39.569057 5.258649 BFGS: 9 09:21:48 -40.351661 5.121907 BFGS: 10 09:21:48 -41.107638 4.919506 BFGS: 11 09:21:48 -41.831428 4.624491 BFGS: 12 09:21:48 -42.515117 4.296077 BFGS: 13 09:21:48 -43.148006 3.972278 BFGS: 14 09:21:48 -43.723776 3.631870 BFGS: 15 09:21:48 -44.239432 3.256211 BFGS: 16 09:21:48 -44.690961 2.801258 BFGS: 17 09:21:48 -45.066632 2.267116 BFGS: 18 09:21:48 -45.364268 1.708749 BFGS: 19 09:21:48 -45.597450 1.415938 BFGS: 20 09:21:48 -45.800323 1.448135 BFGS: 21 09:21:48 -45.972922 1.481131 BFGS: 22 09:21:48 -46.124972 1.467951 BFGS: 23 09:21:48 -46.271598 1.491514 BFGS: 24 09:21:48 -46.404713 1.341142 BFGS: 25 09:21:48 -46.523145 1.155270 BFGS: 26 09:21:48 -46.631288 1.050454 BFGS: 27 09:21:48 -46.733050 1.073831 BFGS: 28 09:21:48 -46.836813 1.095115 BFGS: 29 09:21:49 -46.938472 1.073312 BFGS: 30 09:21:49 -47.035167 1.151329 BFGS: 31 09:21:49 -47.129242 1.224588 BFGS: 32 09:21:49 -47.219603 1.293846 BFGS: 33 09:21:49 -47.309700 1.340936 BFGS: 34 09:21:49 -47.404204 1.418151 BFGS: 35 09:21:49 -47.513567 1.542451 BFGS: 36 09:21:49 -47.652054 1.652963 BFGS: 37 09:21:49 -47.806633 1.745714 BFGS: 38 09:21:49 -47.984338 1.813616 BFGS: 39 09:21:49 -48.201754 1.854320 BFGS: 40 09:21:49 -48.454563 2.200915 BFGS: 41 09:21:49 -48.740318 2.497621 BFGS: 42 09:21:49 -49.049983 2.689483 BFGS: 43 09:21:49 -49.363796 2.685406 BFGS: 44 09:21:49 -49.656902 2.615258 BFGS: 45 09:21:49 -49.917230 2.183036 BFGS: 46 09:21:49 -50.137220 1.657596 BFGS: 47 09:21:49 -50.316158 1.298537 BFGS: 48 09:21:49 -50.462886 1.100471 BFGS: 49 09:21:49 -50.582287 0.946627 BFGS: 50 09:21:49 -50.682919 0.866777 BFGS: 51 09:21:49 -50.772178 0.837553 BFGS: 52 09:21:49 -50.855499 0.847111 BFGS: 53 09:21:49 -50.938259 0.968684 BFGS: 54 09:21:49 -51.019830 1.059369 BFGS: 55 09:21:49 -51.104574 1.092829 BFGS: 56 09:21:49 -51.191448 1.067011 BFGS: 57 09:21:49 -51.278070 0.924433 BFGS: 58 09:21:49 -51.362451 0.891004 BFGS: 59 09:21:49 -51.449250 0.942255 BFGS: 60 09:21:49 -51.546102 0.972019 BFGS: 61 09:21:49 -51.656595 1.036900 BFGS: 62 09:21:49 -51.783847 1.132073 BFGS: 63 09:21:49 -51.945689 1.696611 BFGS: 64 09:21:49 -52.168009 2.579627 BFGS: 65 09:21:49 -52.317292 4.732148 BFGS: 66 09:21:49 -52.521959 5.515355 BFGS: 67 09:21:49 -52.771524 6.148359 BFGS: 68 09:21:49 -53.059523 6.476894 BFGS: 69 09:21:49 -53.371982 6.547255 BFGS: 70 09:21:49 -53.669588 6.133113 BFGS: 71 09:21:49 -53.964606 5.490333 BFGS: 72 09:21:49 -54.255694 4.649798 BFGS: 73 09:21:49 -54.543348 3.644182 BFGS: 74 09:21:49 -54.827271 2.503372 BFGS: 75 09:21:49 -55.107321 2.097348 BFGS: 76 09:21:49 -55.382748 2.007721 BFGS: 77 09:21:49 -55.616450 2.204567 BFGS: 78 09:21:49 -55.798027 2.314793 BFGS: 79 09:21:49 -55.942516 2.984903 BFGS: 80 09:21:50 -56.074219 3.156078 BFGS: 81 09:21:50 -56.222825 2.738016 BFGS: 82 09:21:50 -56.345098 2.136883 BFGS: 83 09:21:50 -56.419895 1.249559 BFGS: 84 09:21:50 -56.445721 1.243489 BFGS: 85 09:21:50 -56.489015 1.255464 BFGS: 86 09:21:50 -56.562487 1.819831 BFGS: 87 09:21:50 -56.590072 1.272146 BFGS: 88 09:21:50 -56.654031 1.312407 BFGS: 89 09:21:50 -56.624583 4.389098 BFGS: 90 09:21:50 -56.730613 0.382447 BFGS: 91 09:21:50 -56.732658 0.057213 BFGS: 92 09:21:50 -56.732931 0.028259 BFGS: 93 09:21:50 -56.732973 0.023344 BFGS: 94 09:21:50 -56.733178 0.037049 BFGS: 95 09:21:50 -56.733550 0.055024 BFGS: 96 09:21:50 -56.734241 0.055418 BFGS: 97 09:21:50 -56.734902 0.033517 BFGS: 98 09:21:50 -56.735218 0.017990 BFGS: 99 09:21:50 -56.735274 0.006359 BFGS: 100 09:21:50 -56.735276 0.002308 BFGS: 101 09:21:50 -56.735277 0.000595 BFGS: 102 09:21:50 -56.735277 0.000019 BFGS: 103 09:21:50 -56.735277 0.000001 BFGS: 104 09:21:50 -56.735277 0.000000 BFGS: 105 09:21:50 -56.735277 0.000000 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