element(s): ['O', 'Ti'] AFLOW prototype label: AB6_hP14_163_c_i Parameter names: ['a', 'c/a', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2263', '1.8518263', '0.33180195', '0.99604897', '0.38086731'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.33180195 0.99604897 0.38086731]] spacegroup = 163 cell = [[5.2263, 0, 0], [-2.61315, 4.5261085677986, 0], [0, 0, 9.6782]] ========================================= Step Time Energy fmax BFGS: 0 09:28:01 -137.678245 19.4271 BFGS: 1 09:28:01 -143.179083 15.3674 BFGS: 2 09:28:01 -145.262474 13.2475 BFGS: 3 09:28:01 -146.850133 11.5718 BFGS: 4 09:28:01 -148.115567 10.0387 BFGS: 5 09:28:01 -149.180191 8.6451 BFGS: 6 09:28:01 -150.066923 7.3504 BFGS: 7 09:28:01 -150.798987 6.1522 BFGS: 8 09:28:01 -151.390833 5.0396 BFGS: 9 09:28:01 -151.856592 4.0080 BFGS: 10 09:28:01 -152.208537 3.0546 BFGS: 11 09:28:02 -152.458437 2.1970 BFGS: 12 09:28:02 -152.617882 1.3833 BFGS: 13 09:28:02 -152.697937 0.6384 BFGS: 14 09:28:02 -152.714058 0.1735 BFGS: 15 09:28:02 -152.715069 0.1401 BFGS: 16 09:28:02 -152.717665 0.0967 BFGS: 17 09:28:02 -152.718434 0.0418 BFGS: 18 09:28:02 -152.718617 0.0159 BFGS: 19 09:28:02 -152.718630 0.0048 BFGS: 20 09:28:02 -152.718632 0.0013 BFGS: 21 09:28:02 -152.718632 0.0004 BFGS: 22 09:28:02 -152.718632 0.0001 BFGS: 23 09:28:02 -152.718632 0.0000 BFGS: 24 09:28:02 -152.718632 0.0000 BFGS: 25 09:28:02 -152.718632 0.0000 BFGS: 26 09:28:02 -152.718632 0.0000 BFGS: 27 09:28:02 -152.718632 0.0000 Minimization converged after 27 steps. Maximum force component: 9.301296809484046e-10 eV/Angstrom Maximum stress component: 5.77282265938728e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ] [0.33375187 0.004155 0.37580564] [0.995845 0.32959688 0.37580564] [0.67040312 0.66624813 0.37580564] [0.995845 0.66624813 0.12419436] [0.67040312 0.004155 0.12419436] [0.33375187 0.32959688 0.12419436] [0.66624812 0.99584501 0.62419436] [0.00415499 0.67040312 0.62419436] [0.32959688 0.33375188 0.62419436] [0.00415499 0.33375188 0.87580564] [0.32959688 0.99584501 0.87580564] [0.66624812 0.67040312 0.87580564]] cellpar = Cell([[5.394080972849321, 3.791409341380868e-18, 5.622462684952278e-36], [-2.6970404864246604, 4.671411152557793, -1.1885986754395516e-36], [-9.675213490497521e-36, -7.78375050265674e-37, 10.170908829398236]]) forces = [[-1.01765302e-65 -8.18706196e-67 1.06979098e-29] [ 5.76222237e-31 -1.53545568e-31 1.87213421e-29] [ 1.90171429e-10 -3.31723253e-10 9.30129681e-10] [ 1.92195050e-10 3.30554915e-10 9.30129681e-10] [-3.82366479e-10 1.16833840e-12 9.30129681e-10] [ 3.82366479e-10 1.16833840e-12 -9.30129681e-10] [-1.90171429e-10 -3.31723253e-10 -9.30129681e-10] [-1.92195050e-10 3.30554915e-10 -9.30129681e-10] [-1.90171429e-10 3.31723253e-10 -9.30129681e-10] [-1.92195050e-10 -3.30554915e-10 -9.30129681e-10] [ 3.82366479e-10 -1.16833840e-12 -9.30129681e-10] [-3.82366479e-10 -1.16833840e-12 9.30129681e-10] [ 1.90171429e-10 3.31723253e-10 9.30129681e-10] [ 1.92195050e-10 -3.30554915e-10 9.30129681e-10]] stress = [-5.77282266e-11 -5.77282266e-11 1.28099109e-11 2.49048447e-32 4.79293960e-33 4.27906141e-27] energy per atom = -10.908473702319993 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0