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 16:21:05 15.287936 21.4318 BFGS: 1 16:21:05 10.805806 21.2494 BFGS: 2 16:21:05 6.347993 20.8310 BFGS: 3 16:21:05 1.863153 20.7457 BFGS: 4 16:21:05 -2.916901 21.0259 BFGS: 5 16:21:05 -7.754452 17.5029 BFGS: 6 16:21:05 -10.839043 10.7994 BFGS: 7 16:21:05 -12.675653 11.3212 BFGS: 8 16:21:05 -14.329663 8.6837 BFGS: 9 16:21:05 -15.249675 5.9923 BFGS: 10 16:21:05 -15.822762 4.6245 BFGS: 11 16:21:05 -16.250951 3.9246 BFGS: 12 16:21:05 -16.610831 3.6357 BFGS: 13 16:21:05 -16.932120 3.4236 BFGS: 14 16:21:05 -17.223205 3.0890 BFGS: 15 16:21:05 -17.493765 2.6711 BFGS: 16 16:21:05 -17.745814 2.3665 BFGS: 17 16:21:05 -17.976550 2.1186 BFGS: 18 16:21:05 -18.181945 1.8419 BFGS: 19 16:21:05 -18.357022 1.5230 BFGS: 20 16:21:05 -18.494898 1.1285 BFGS: 21 16:21:05 -18.584051 1.0522 BFGS: 22 16:21:05 -18.615226 0.9913 BFGS: 23 16:21:05 -18.630753 0.9520 BFGS: 24 16:21:05 -18.723445 0.6767 BFGS: 25 16:21:05 -18.777033 0.3734 BFGS: 26 16:21:05 -18.786252 0.2458 BFGS: 27 16:21:05 -18.788264 0.2219 BFGS: 28 16:21:05 -18.797441 0.1439 BFGS: 29 16:21:05 -18.798992 0.1640 BFGS: 30 16:21:05 -18.799914 0.1508 BFGS: 31 16:21:05 -18.800900 0.1165 BFGS: 32 16:21:05 -18.802086 0.0751 BFGS: 33 16:21:05 -18.802663 0.0512 BFGS: 34 16:21:05 -18.802786 0.0331 BFGS: 35 16:21:05 -18.802814 0.0297 BFGS: 36 16:21:05 -18.802856 0.0250 BFGS: 37 16:21:05 -18.802915 0.0227 BFGS: 38 16:21:05 -18.802966 0.0242 BFGS: 39 16:21:05 -18.802988 0.0215 BFGS: 40 16:21:05 -18.802996 0.0200 BFGS: 41 16:21:05 -18.803004 0.0191 BFGS: 42 16:21:05 -18.803022 0.0177 BFGS: 43 16:21:05 -18.803054 0.0143 BFGS: 44 16:21:05 -18.803097 0.0139 BFGS: 45 16:21:05 -18.803129 0.0110 BFGS: 46 16:21:05 -18.803138 0.0037 BFGS: 47 16:21:05 -18.803139 0.0006 BFGS: 48 16:21:05 -18.803139 0.0001 BFGS: 49 16:21:05 -18.803139 0.0000 BFGS: 50 16:21:05 -18.803139 0.0000 BFGS: 51 16:21:05 -18.803139 0.0000 BFGS: 52 16:21:05 -18.803139 0.0000 BFGS: 53 16:21:05 -18.803139 0.0000 Minimization converged after 53 steps. Maximum force component: 2.243175208372128e-09 eV/Angstrom Maximum stress component: 1.516430731211845e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.17302119 0. 0.25953179] [0.82697881 0. 0.74046821] [0.67302119 0.5 0.25953179] [0.32697881 0.5 0.74046821]] cellpar = Cell([[4.998587861792942, -7.313539722430226e-19, -0.1605384148459275], [2.13291388771576e-18, 2.8874240649381417, 2.550630030907274e-17], [-3.1881326495060005, 2.895883408546046e-17, 4.59873913653561]]) forces = [[-2.50433845e-10 -1.42288398e-26 -2.24317521e-09] [ 2.50433845e-10 1.42288398e-26 2.24317521e-09] [-2.50433845e-10 -1.42288398e-26 -2.24317521e-09] [ 2.50433845e-10 1.42288398e-26 2.24317521e-09]] stress = [-3.73509265e-12 -1.42066422e-10 -1.51643073e-10 -1.35044235e-28 1.29016130e-10 -2.98065085e-30] energy per atom = -4.700784826735794 =============================================== ==== 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 16:21:06 7.748739 16.8304 BFGS: 1 16:21:06 4.267011 15.4362 BFGS: 2 16:21:06 0.828855 15.5496 BFGS: 3 16:21:06 -2.631244 13.2110 BFGS: 4 16:21:06 -4.887761 10.0157 BFGS: 5 16:21:06 -7.180012 8.2254 BFGS: 6 16:21:07 -8.396689 3.2879 BFGS: 7 16:21:07 -9.121928 2.8945 BFGS: 8 16:21:07 -9.903269 3.8729 BFGS: 9 16:21:07 -11.270367 7.2165 BFGS: 10 16:21:07 -13.267754 9.5931 BFGS: 11 16:21:07 -14.463867 4.3700 BFGS: 12 16:21:07 -15.288591 3.1627 BFGS: 13 16:21:07 -15.941395 1.8489 BFGS: 14 16:21:07 -16.335145 1.1907 BFGS: 15 16:21:07 -16.556800 0.9166 BFGS: 16 16:21:07 -16.666717 0.8436 BFGS: 17 16:21:07 -16.703651 0.7945 BFGS: 18 16:21:07 -16.725534 0.7052 BFGS: 19 16:21:07 -16.760680 0.5233 BFGS: 20 16:21:07 -16.795176 0.4784 BFGS: 21 16:21:07 -16.831165 0.4985 BFGS: 22 16:21:07 -16.862142 0.6318 BFGS: 23 16:21:07 -16.888132 1.2060 BFGS: 24 16:21:07 -16.956321 1.9532 BFGS: 25 16:21:07 -17.030734 1.8294 BFGS: 26 16:21:07 -17.116829 1.1416 BFGS: 27 16:21:07 -17.168560 0.6132 BFGS: 28 16:21:07 -17.197033 0.4855 BFGS: 29 16:21:07 -17.208182 0.4153 BFGS: 30 16:21:07 -17.221380 0.2857 BFGS: 31 16:21:07 -17.225108 0.2040 BFGS: 32 16:21:07 -17.227453 0.1266 BFGS: 33 16:21:07 -17.228855 0.0815 BFGS: 34 16:21:07 -17.229027 0.0599 BFGS: 35 16:21:07 -17.229282 0.0521 BFGS: 36 16:21:07 -17.229595 0.0531 BFGS: 37 16:21:07 -17.229962 0.0447 BFGS: 38 16:21:07 -17.230140 0.0338 BFGS: 39 16:21:07 -17.230174 0.0190 BFGS: 40 16:21:07 -17.230186 0.0143 BFGS: 41 16:21:07 -17.230214 0.0167 BFGS: 42 16:21:07 -17.230246 0.0178 BFGS: 43 16:21:07 -17.230270 0.0105 BFGS: 44 16:21:07 -17.230276 0.0036 BFGS: 45 16:21:07 -17.230277 0.0004 BFGS: 46 16:21:07 -17.230277 0.0000 BFGS: 47 16:21:07 -17.230277 0.0000 BFGS: 48 16:21:07 -17.230277 0.0000 BFGS: 49 16:21:07 -17.230277 0.0000 BFGS: 50 16:21:07 -17.230277 0.0000 Minimization converged after 50 steps. Maximum force component: 3.0651856605049275e-09 eV/Angstrom Maximum stress component: 5.697096556988552e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[2.94454170e-01 6.33325124e-35 4.44541697e-02] [7.05545830e-01 8.95492268e-34 9.55545830e-01] [7.94454170e-01 5.00000000e-01 4.44541697e-02] [2.05545830e-01 5.00000000e-01 9.55545830e-01]] cellpar = Cell([[5.367781094054627, -2.3205033092553143e-19, 0.14554221360280573], [2.1540033049156903e-19, 4.086318804822475, 2.8228294383235464e-18], [-4.056509005846814, 1.1615040026389005e-18, 2.2347129503449232]]) forces = [[-1.59882976e-09 1.37651365e-27 3.06518566e-09] [ 1.59882976e-09 -1.37651995e-27 -3.06518566e-09] [-1.59882976e-09 1.37651365e-27 3.06518566e-09] [ 1.59882976e-09 -1.37651365e-27 -3.06518566e-09]] stress = [8.53101516e-11 4.58962664e-10 5.69709656e-10 5.79193175e-26 6.09539497e-11 6.20244935e-27] energy per atom = -4.307569248356293 =============================================== 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.