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 05:51:15 7.307793 1.741344 BFGS: 1 05:51:15 7.197617 1.816839 BFGS: 2 05:51:15 6.953757 1.945023 BFGS: 3 05:51:16 6.681154 2.040997 BFGS: 4 05:51:16 6.381939 2.160148 BFGS: 5 05:51:16 6.059767 2.288136 BFGS: 6 05:51:16 5.718050 2.391657 BFGS: 7 05:51:16 5.365570 2.460837 BFGS: 8 05:51:16 5.005781 2.490343 BFGS: 9 05:51:16 4.642948 2.480074 BFGS: 10 05:51:16 4.281198 2.429823 BFGS: 11 05:51:16 3.929361 2.345905 BFGS: 12 05:51:16 3.592306 2.254083 BFGS: 13 05:51:16 3.272158 2.162194 BFGS: 14 05:51:16 2.973368 2.046862 BFGS: 15 05:51:16 2.696274 1.918055 BFGS: 16 05:51:16 2.440120 1.775301 BFGS: 17 05:51:16 2.204381 1.618197 BFGS: 18 05:51:16 1.988753 1.447023 BFGS: 19 05:51:16 1.792811 1.291784 BFGS: 20 05:51:16 1.616237 1.159544 BFGS: 21 05:51:16 1.458903 1.028579 BFGS: 22 05:51:16 1.320627 0.899013 BFGS: 23 05:51:16 1.201167 0.770983 BFGS: 24 05:51:16 1.100059 0.649524 BFGS: 25 05:51:16 1.015553 0.547590 BFGS: 26 05:51:16 0.943154 0.474640 BFGS: 27 05:51:16 0.879813 0.413108 BFGS: 28 05:51:16 0.824499 0.362486 BFGS: 29 05:51:16 0.773038 0.370945 BFGS: 30 05:51:16 0.718739 0.418262 BFGS: 31 05:51:16 0.659021 0.486019 BFGS: 32 05:51:16 0.592488 0.550630 BFGS: 33 05:51:16 0.522470 0.564934 BFGS: 34 05:51:16 0.453811 0.542215 BFGS: 35 05:51:16 0.389341 0.498335 BFGS: 36 05:51:16 0.330495 0.442807 BFGS: 37 05:51:16 0.277931 0.381048 BFGS: 38 05:51:16 0.232029 0.315995 BFGS: 39 05:51:16 0.193454 0.250750 BFGS: 40 05:51:16 0.162238 0.194865 BFGS: 41 05:51:16 0.137151 0.153366 BFGS: 42 05:51:16 0.116688 0.128126 BFGS: 43 05:51:16 0.099587 0.110932 BFGS: 44 05:51:16 0.084932 0.097569 BFGS: 45 05:51:16 0.072233 0.087058 BFGS: 46 05:51:16 0.061235 0.078038 BFGS: 47 05:51:16 0.051901 0.069028 BFGS: 48 05:51:16 0.044398 0.058735 BFGS: 49 05:51:16 0.038904 0.049614 BFGS: 50 05:51:16 0.034002 0.046343 BFGS: 51 05:51:16 0.029226 0.042316 BFGS: 52 05:51:16 0.024632 0.037371 BFGS: 53 05:51:16 0.020288 0.031340 BFGS: 54 05:51:16 0.016280 0.026277 BFGS: 55 05:51:16 0.012712 0.025562 BFGS: 56 05:51:16 0.009697 0.024291 BFGS: 57 05:51:16 0.007289 0.022399 BFGS: 58 05:51:16 0.005169 0.019904 BFGS: 59 05:51:16 0.003330 0.016784 BFGS: 60 05:51:16 0.001834 0.013026 BFGS: 61 05:51:16 0.000745 0.008639 BFGS: 62 05:51:16 0.000125 0.003666 BFGS: 63 05:51:16 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([[9.530993000873355, -1.561450075767406e-16, -7.3054568458882235e-37], [-4.765496500436678, 8.25408206204801, -4.145542334001362e-36], [-5.959405693674506e-37, 5.556342438013682e-37, 5.788115977238006]]) 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