element(s): ['Ti'] AFLOW prototype label: A_hP3_191_ad Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7179', '0.60942368'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.5 ]] spacegroup = 191 cell = [[4.7179, 0, 0], [-2.35895, 4.0858212525146, 0], [0, 0, 2.8752]] ========================================= Step Time Energy fmax BFGS: 0 15:21:45 7.307793 1.741344 BFGS: 1 15:21:45 7.197617 1.816839 BFGS: 2 15:21:45 6.953757 1.945023 BFGS: 3 15:21:45 6.681154 2.040997 BFGS: 4 15:21:45 6.381939 2.160148 BFGS: 5 15:21:45 6.059767 2.288136 BFGS: 6 15:21:45 5.718050 2.391657 BFGS: 7 15:21:45 5.365570 2.460837 BFGS: 8 15:21:45 5.005781 2.490343 BFGS: 9 15:21:45 4.642948 2.480074 BFGS: 10 15:21:45 4.281198 2.429823 BFGS: 11 15:21:45 3.929361 2.345905 BFGS: 12 15:21:45 3.592306 2.254083 BFGS: 13 15:21:45 3.272158 2.162194 BFGS: 14 15:21:45 2.973368 2.046862 BFGS: 15 15:21:45 2.696274 1.918055 BFGS: 16 15:21:45 2.440120 1.775301 BFGS: 17 15:21:45 2.204381 1.618197 BFGS: 18 15:21:45 1.988753 1.447023 BFGS: 19 15:21:45 1.792811 1.291784 BFGS: 20 15:21:45 1.616237 1.159544 BFGS: 21 15:21:45 1.458903 1.028579 BFGS: 22 15:21:45 1.320627 0.899013 BFGS: 23 15:21:45 1.201167 0.770983 BFGS: 24 15:21:45 1.100059 0.649524 BFGS: 25 15:21:45 1.015553 0.547590 BFGS: 26 15:21:45 0.943154 0.474640 BFGS: 27 15:21:45 0.879813 0.413108 BFGS: 28 15:21:45 0.824499 0.362486 BFGS: 29 15:21:45 0.773038 0.370945 BFGS: 30 15:21:45 0.718739 0.418262 BFGS: 31 15:21:45 0.659021 0.486019 BFGS: 32 15:21:45 0.592488 0.550630 BFGS: 33 15:21:45 0.522470 0.564934 BFGS: 34 15:21:45 0.453811 0.542215 BFGS: 35 15:21:45 0.389341 0.498335 BFGS: 36 15:21:45 0.330495 0.442807 BFGS: 37 15:21:45 0.277931 0.381048 BFGS: 38 15:21:45 0.232029 0.315995 BFGS: 39 15:21:45 0.193454 0.250750 BFGS: 40 15:21:45 0.162238 0.194865 BFGS: 41 15:21:45 0.137151 0.153366 BFGS: 42 15:21:45 0.116688 0.128126 BFGS: 43 15:21:45 0.099587 0.110932 BFGS: 44 15:21:45 0.084932 0.097569 BFGS: 45 15:21:45 0.072233 0.087058 BFGS: 46 15:21:45 0.061235 0.078038 BFGS: 47 15:21:45 0.051901 0.069028 BFGS: 48 15:21:45 0.044398 0.058735 BFGS: 49 15:21:45 0.038904 0.049614 BFGS: 50 15:21:45 0.034002 0.046343 BFGS: 51 15:21:45 0.029226 0.042316 BFGS: 52 15:21:45 0.024632 0.037371 BFGS: 53 15:21:45 0.020288 0.031340 BFGS: 54 15:21:45 0.016280 0.026277 BFGS: 55 15:21:45 0.012712 0.025562 BFGS: 56 15:21:45 0.009697 0.024291 BFGS: 57 15:21:45 0.007289 0.022399 BFGS: 58 15:21:45 0.005169 0.019904 BFGS: 59 15:21:45 0.003330 0.016784 BFGS: 60 15:21:45 0.001834 0.013026 BFGS: 61 15:21:45 0.000745 0.008639 BFGS: 62 15:21:45 0.000125 0.003666 BFGS: 63 15:21:45 0.000000 0.000000 Minimization converged after 63 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ti', 'Ti', 'Ti'] basis = [[0. 0. 0. ] [0.33333333 0.66666667 0.5 ] [0.66666667 0.33333333 0.5 ]] cellpar = Cell([[9.530993000873412, 4.2528630521977037e-16, 2.5372125045935184e-37], [-4.765496500436706, 8.254082062048058, 3.463190431981666e-36], [-1.6349484494011607e-35, 4.337046021806926e-36, 5.788115977238853]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0