element(s): ['O', 'Ti'] AFLOW prototype label: A2B_hP9_152_c_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6531', '1.0919495', '0.4604408', '0.41863831', '0.27991304', '0.21791844'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.72008696 0.13872527 0.55125177] [0.4604408 0. 0.33333333]] spacegroup = 152 cell = [[5.6531, 0, 0], [-2.82655, 4.8957282101338, 0], [0, 0, 6.1729]] ========================================= Step Time Energy fmax BFGS: 0 22:54:32 -28.634510 14.3865 BFGS: 1 22:54:32 -32.978876 12.8883 BFGS: 2 22:54:32 -36.778103 11.0575 BFGS: 3 22:54:32 -39.959538 8.8995 BFGS: 4 22:54:32 -42.355414 5.1812 BFGS: 5 22:54:32 -43.691667 2.5424 BFGS: 6 22:54:32 -44.430939 2.6362 BFGS: 7 22:54:32 -44.838390 2.4038 BFGS: 8 22:54:32 -45.090683 2.0941 BFGS: 9 22:54:32 -45.260901 1.7638 BFGS: 10 22:54:32 -45.391727 1.4675 BFGS: 11 22:54:32 -45.504464 1.2132 BFGS: 12 22:54:32 -45.613409 1.0761 BFGS: 13 22:54:32 -45.778235 1.3840 BFGS: 14 22:54:32 -46.019637 1.4880 BFGS: 15 22:54:32 -46.222273 1.3332 BFGS: 16 22:54:32 -46.384004 1.1586 BFGS: 17 22:54:32 -46.533826 1.0431 BFGS: 18 22:54:32 -46.671301 0.9609 BFGS: 19 22:54:32 -46.800011 1.0036 BFGS: 20 22:54:32 -46.939204 1.1237 BFGS: 21 22:54:32 -47.099779 1.2441 BFGS: 22 22:54:32 -47.284320 1.3450 BFGS: 23 22:54:32 -47.491101 1.4204 BFGS: 24 22:54:32 -47.714884 1.4496 BFGS: 25 22:54:32 -47.947919 1.4153 BFGS: 26 22:54:32 -48.179831 1.3244 BFGS: 27 22:54:32 -48.402901 1.2143 BFGS: 28 22:54:32 -48.612562 1.0805 BFGS: 29 22:54:32 -48.804469 0.9775 BFGS: 30 22:54:32 -48.971036 0.8944 BFGS: 31 22:54:32 -49.109389 0.8488 BFGS: 32 22:54:32 -49.247753 0.8794 BFGS: 33 22:54:32 -49.375691 0.8645 BFGS: 34 22:54:32 -49.488915 0.7689 BFGS: 35 22:54:32 -49.577903 0.6216 BFGS: 36 22:54:32 -49.646137 0.5162 BFGS: 37 22:54:32 -49.696562 0.4508 BFGS: 38 22:54:32 -49.733008 0.3707 BFGS: 39 22:54:32 -49.824291 0.2833 BFGS: 40 22:54:32 -49.842233 0.1921 BFGS: 41 22:54:32 -49.847490 0.1466 BFGS: 42 22:54:32 -49.854314 0.1766 BFGS: 43 22:54:32 -49.857412 0.2069 BFGS: 44 22:54:32 -49.858952 0.1801 BFGS: 45 22:54:32 -49.863161 0.0452 BFGS: 46 22:54:32 -49.863546 0.0267 BFGS: 47 22:54:32 -49.863628 0.0195 BFGS: 48 22:54:32 -49.863685 0.0157 BFGS: 49 22:54:32 -49.863776 0.0113 BFGS: 50 22:54:32 -49.863824 0.0088 BFGS: 51 22:54:32 -49.863839 0.0072 BFGS: 52 22:54:32 -49.863844 0.0066 BFGS: 53 22:54:32 -49.863851 0.0059 BFGS: 54 22:54:32 -49.863860 0.0047 BFGS: 55 22:54:32 -49.863868 0.0027 BFGS: 56 22:54:32 -49.863870 0.0008 BFGS: 57 22:54:32 -49.863870 0.0001 BFGS: 58 22:54:32 -49.863870 0.0000 BFGS: 59 22:54:32 -49.863870 0.0000 BFGS: 60 22:54:32 -49.863870 0.0000 BFGS: 61 22:54:32 -49.863870 0.0000 Minimization converged after 61 steps. Maximum force component: 3.8723826614584566e-10 eV/Angstrom Maximum stress component: 2.1995820677555982e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] basis = [[6.76540030e-01 5.28431304e-02 5.80928407e-01] [9.47156870e-01 6.23696899e-01 9.14261740e-01] [3.76303101e-01 3.23459970e-01 2.47595074e-01] [5.28431304e-02 6.76540030e-01 4.19071593e-01] [6.23696899e-01 9.47156870e-01 8.57382598e-02] [3.23459970e-01 3.76303101e-01 7.52404926e-01] [4.08213235e-01 6.80321483e-17 3.33333333e-01] [1.00000000e+00 4.08213235e-01 6.66666667e-01] [5.91786765e-01 5.91786765e-01 1.00000000e+00]] cellpar = Cell([[4.8202950335954995, 6.313870729403976e-17, 1.3580134490566494e-38], [-2.4101475167977497, 4.1744979528296655, 9.897674550768767e-40], [1.2914951185015494e-38, -1.647549893196456e-37, 5.800449326585293]]) forces = [[ 2.38838057e-11 3.87238266e-10 3.21009889e-10] [-3.47300079e-10 -1.72935151e-10 3.21009889e-10] [ 3.23416273e-10 -2.14303116e-10 3.21009889e-10] [ 3.23416273e-10 2.14303116e-10 -3.21009889e-10] [ 2.38838057e-11 -3.87238266e-10 -3.21009889e-10] [-3.47300079e-10 1.72935151e-10 -3.21009889e-10] [ 2.23127839e-10 2.92264337e-27 6.28614233e-49] [-1.11563920e-10 1.93234377e-10 4.58155926e-50] [-1.11563920e-10 -1.93234377e-10 -1.52524924e-30]] stress = [-2.19958207e-11 -2.19958207e-11 1.64145114e-12 -7.66048410e-49 -3.53188345e-51 3.55755365e-27] energy per atom = -5.540430000848866 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0