element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 16:30:17 15.287936 21.431782 BFGS: 1 16:30:17 10.805806 21.249394 BFGS: 2 16:30:17 6.347993 20.830956 BFGS: 3 16:30:17 1.863153 20.745747 BFGS: 4 16:30:17 -2.916901 21.025875 BFGS: 5 16:30:17 -7.754452 17.502858 BFGS: 6 16:30:17 -10.839043 10.799403 BFGS: 7 16:30:17 -12.675653 11.321175 BFGS: 8 16:30:17 -14.329663 8.683707 BFGS: 9 16:30:17 -15.249675 5.992330 BFGS: 10 16:30:17 -15.822762 4.624548 BFGS: 11 16:30:17 -16.250951 3.924621 BFGS: 12 16:30:17 -16.610831 3.635668 BFGS: 13 16:30:17 -16.932120 3.423611 BFGS: 14 16:30:17 -17.223205 3.089026 BFGS: 15 16:30:18 -17.493765 2.671137 BFGS: 16 16:30:18 -17.745814 2.366456 BFGS: 17 16:30:18 -17.976550 2.118619 BFGS: 18 16:30:18 -18.181945 1.841938 BFGS: 19 16:30:18 -18.357022 1.523035 BFGS: 20 16:30:18 -18.494898 1.128547 BFGS: 21 16:30:18 -18.584051 1.052248 BFGS: 22 16:30:18 -18.615226 0.991331 BFGS: 23 16:30:18 -18.630753 0.952022 BFGS: 24 16:30:18 -18.723445 0.676728 BFGS: 25 16:30:18 -18.777033 0.373414 BFGS: 26 16:30:18 -18.786252 0.245835 BFGS: 27 16:30:18 -18.788264 0.221949 BFGS: 28 16:30:18 -18.797441 0.143950 BFGS: 29 16:30:18 -18.798992 0.163976 BFGS: 30 16:30:18 -18.799914 0.150820 BFGS: 31 16:30:18 -18.800900 0.116487 BFGS: 32 16:30:18 -18.802086 0.075144 BFGS: 33 16:30:18 -18.802663 0.051175 BFGS: 34 16:30:18 -18.802786 0.033128 BFGS: 35 16:30:18 -18.802814 0.029662 BFGS: 36 16:30:18 -18.802856 0.024979 BFGS: 37 16:30:18 -18.802915 0.022744 BFGS: 38 16:30:18 -18.802966 0.024218 BFGS: 39 16:30:18 -18.802988 0.021525 BFGS: 40 16:30:18 -18.802996 0.019978 BFGS: 41 16:30:18 -18.803004 0.019079 BFGS: 42 16:30:18 -18.803022 0.017736 BFGS: 43 16:30:18 -18.803054 0.014310 BFGS: 44 16:30:18 -18.803097 0.013929 BFGS: 45 16:30:18 -18.803129 0.011022 BFGS: 46 16:30:18 -18.803138 0.003660 BFGS: 47 16:30:18 -18.803139 0.000573 BFGS: 48 16:30:18 -18.803139 0.000125 BFGS: 49 16:30:18 -18.803139 0.000030 BFGS: 50 16:30:18 -18.803139 0.000006 BFGS: 51 16:30:18 -18.803139 0.000000 BFGS: 52 16:30:18 -18.803139 0.000000 BFGS: 53 16:30:18 -18.803139 0.000000 Minimization converged after 53 steps. Maximum force component: 2.2431929361687573e-09 eV/Angstrom Maximum stress component: 1.5164332366699822e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[1.73021194e-01 8.53768021e-33 2.59531791e-01] [8.26978806e-01 1.28065203e-32 7.40468209e-01] [6.73021194e-01 5.00000000e-01 2.59531791e-01] [3.26978806e-01 5.00000000e-01 7.40468209e-01]] cellpar = Cell([[4.998587861792947, -2.6981785971275306e-17, -0.16053841484578427], [-3.659920619258511e-18, 2.887424064938141, 6.252363433993516e-17], [-3.1881326495061324, 9.474209304997059e-17, 4.598739136535519]]) forces = [[-2.50435244e-10 -3.74674583e-26 -2.24319294e-09] [ 2.50435244e-10 3.74674583e-26 2.24319294e-09] [-2.50435244e-10 -3.74674583e-26 -2.24319294e-09] [ 2.50435244e-10 3.74674583e-26 2.24319294e-09]] stress = [-3.73568659e-12 -1.42067230e-10 -1.51643324e-10 2.31725920e-28 1.29016073e-10 5.11413104e-30] energy per atom = -4.700784826735793 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 16:30:22 7.748739 16.830387 BFGS: 1 16:30:22 4.267011 15.436210 BFGS: 2 16:30:22 0.828855 15.549551 BFGS: 3 16:30:22 -2.631244 13.210951 BFGS: 4 16:30:22 -4.887761 10.015687 BFGS: 5 16:30:22 -7.180012 8.225419 BFGS: 6 16:30:22 -8.396689 3.287857 BFGS: 7 16:30:22 -9.121928 2.894524 BFGS: 8 16:30:22 -9.903269 3.872864 BFGS: 9 16:30:22 -11.270367 7.216529 BFGS: 10 16:30:22 -13.267754 9.593115 BFGS: 11 16:30:22 -14.463867 4.370037 BFGS: 12 16:30:22 -15.288591 3.162668 BFGS: 13 16:30:22 -15.941395 1.848935 BFGS: 14 16:30:22 -16.335145 1.190655 BFGS: 15 16:30:22 -16.556800 0.916637 BFGS: 16 16:30:22 -16.666717 0.843566 BFGS: 17 16:30:22 -16.703651 0.794502 BFGS: 18 16:30:22 -16.725534 0.705183 BFGS: 19 16:30:22 -16.760680 0.523277 BFGS: 20 16:30:22 -16.795176 0.478357 BFGS: 21 16:30:22 -16.831165 0.498467 BFGS: 22 16:30:22 -16.862142 0.631824 BFGS: 23 16:30:22 -16.888132 1.206045 BFGS: 24 16:30:22 -16.956321 1.953205 BFGS: 25 16:30:22 -17.030734 1.829413 BFGS: 26 16:30:22 -17.116829 1.141589 BFGS: 27 16:30:22 -17.168560 0.613179 BFGS: 28 16:30:22 -17.197033 0.485549 BFGS: 29 16:30:23 -17.208182 0.415340 BFGS: 30 16:30:23 -17.221380 0.285711 BFGS: 31 16:30:23 -17.225108 0.203951 BFGS: 32 16:30:23 -17.227453 0.126604 BFGS: 33 16:30:23 -17.228855 0.081542 BFGS: 34 16:30:23 -17.229027 0.059880 BFGS: 35 16:30:23 -17.229282 0.052144 BFGS: 36 16:30:23 -17.229595 0.053147 BFGS: 37 16:30:23 -17.229962 0.044725 BFGS: 38 16:30:23 -17.230140 0.033771 BFGS: 39 16:30:23 -17.230174 0.019014 BFGS: 40 16:30:23 -17.230186 0.014280 BFGS: 41 16:30:23 -17.230214 0.016739 BFGS: 42 16:30:23 -17.230246 0.017754 BFGS: 43 16:30:23 -17.230270 0.010519 BFGS: 44 16:30:23 -17.230276 0.003570 BFGS: 45 16:30:23 -17.230277 0.000414 BFGS: 46 16:30:23 -17.230277 0.000020 BFGS: 47 16:30:23 -17.230277 0.000002 BFGS: 48 16:30:24 -17.230277 0.000000 BFGS: 49 16:30:24 -17.230277 0.000000 BFGS: 50 16:30:24 -17.230277 0.000000 Minimization converged after 50 steps. Maximum force component: 3.0651841274176753e-09 eV/Angstrom Maximum stress component: 5.69710937265725e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[2.94454170e-01 2.12826699e-34 4.44541697e-02] [7.05545830e-01 0.00000000e+00 9.55545830e-01] [7.94454170e-01 5.00000000e-01 4.44541697e-02] [2.05545830e-01 5.00000000e-01 9.55545830e-01]] cellpar = Cell([[5.367781094054625, 1.1675385171585059e-18, 0.14554221360282488], [3.4670179093711494e-19, 4.086318804822476, -5.383326784377418e-18], [-4.056509005846823, -1.4031960945974907e-18, 2.234712950344909]]) forces = [[-1.59883689e-09 -1.03831538e-27 3.06518413e-09] [ 1.59883689e-09 1.03831852e-27 -3.06518413e-09] [-1.59883689e-09 -1.03831533e-27 3.06518413e-09] [ 1.59883689e-09 1.03831852e-27 -3.06518413e-09]] stress = [8.53106109e-11 4.58963908e-10 5.69710937e-10 1.64928934e-29 6.09533677e-11 1.07605027e-29] energy per atom = -4.307569248356294 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_hR2_166_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_oI4_74_e. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.