element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI24_46_abc_c Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2315', '0.81352685', '0.49956507', '0.063938971', '0.076043908', '0.031860632', '0.42334756', '0.29174209', '0.20416805', '0.39913478', '0.14401522', '0.00064214559'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.06393897] [0.25 0.07604391 0.03186063] [0.42334756 0.29174209 0.20416805] [0.39913478 0.14401522 0.00064215]] spacegroup = 46 cell = [[10.2315, 0, 0], [0, 8.3236, 0], [0, 0, 5.1113]] ========================================= Step Time Energy fmax BFGS: 0 15:16:32 -37.088139 0.736166 BFGS: 1 15:16:32 -37.138562 0.623516 BFGS: 2 15:16:32 -37.242896 0.196424 BFGS: 3 15:16:32 -37.250154 0.188742 BFGS: 4 15:16:32 -37.280386 0.130199 BFGS: 5 15:16:33 -37.283728 0.125694 BFGS: 6 15:16:33 -37.288252 0.118532 BFGS: 7 15:16:33 -37.294336 0.136951 BFGS: 8 15:16:33 -37.305039 0.167248 BFGS: 9 15:16:33 -37.315764 0.156796 BFGS: 10 15:16:33 -37.324443 0.128371 BFGS: 11 15:16:33 -37.331346 0.126963 BFGS: 12 15:16:33 -37.340209 0.124768 BFGS: 13 15:16:33 -37.349284 0.123913 BFGS: 14 15:16:33 -37.354417 0.125378 BFGS: 15 15:16:33 -37.356477 0.126353 BFGS: 16 15:16:33 -37.358077 0.125415 BFGS: 17 15:16:34 -37.360769 0.120463 BFGS: 18 15:16:34 -37.364988 0.108022 BFGS: 19 15:16:34 -37.370208 0.109474 BFGS: 20 15:16:34 -37.375164 0.107801 BFGS: 21 15:16:34 -37.379713 0.087564 BFGS: 22 15:16:34 -37.383085 0.068458 BFGS: 23 15:16:34 -37.384911 0.050830 BFGS: 24 15:16:34 -37.385689 0.038634 BFGS: 25 15:16:34 -37.385967 0.030809 BFGS: 26 15:16:34 -37.386245 0.022906 BFGS: 27 15:16:34 -37.386558 0.023894 BFGS: 28 15:16:34 -37.386850 0.024493 BFGS: 29 15:16:34 -37.387054 0.020090 BFGS: 30 15:16:34 -37.387179 0.013838 BFGS: 31 15:16:34 -37.387244 0.013125 BFGS: 32 15:16:34 -37.387270 0.012514 BFGS: 33 15:16:35 -37.387286 0.012264 BFGS: 34 15:16:35 -37.387309 0.012262 BFGS: 35 15:16:35 -37.387353 0.012742 BFGS: 36 15:16:35 -37.387420 0.014021 BFGS: 37 15:16:35 -37.387484 0.015720 BFGS: 38 15:16:35 -37.387523 0.016760 BFGS: 39 15:16:35 -37.387550 0.017035 BFGS: 40 15:16:35 -37.387595 0.016867 BFGS: 41 15:16:35 -37.387696 0.016465 BFGS: 42 15:16:35 -37.387896 0.023666 BFGS: 43 15:16:35 -37.388175 0.024351 BFGS: 44 15:16:35 -37.388383 0.014156 BFGS: 45 15:16:35 -37.388443 0.005720 BFGS: 46 15:16:35 -37.388450 0.005756 BFGS: 47 15:16:35 -37.388452 0.005685 BFGS: 48 15:16:36 -37.388456 0.005520 BFGS: 49 15:16:36 -37.388465 0.005228 BFGS: 50 15:16:36 -37.388489 0.004631 BFGS: 51 15:16:36 -37.388543 0.006786 BFGS: 52 15:16:36 -37.388641 0.008399 BFGS: 53 15:16:36 -37.388756 0.007095 BFGS: 54 15:16:36 -37.388819 0.003094 BFGS: 55 15:16:36 -37.388831 0.000466 BFGS: 56 15:16:36 -37.388832 0.000030 BFGS: 57 15:16:36 -37.388832 0.000007 BFGS: 58 15:16:36 -37.388832 0.000000 BFGS: 59 15:16:36 -37.388832 0.000000 BFGS: 60 15:16:36 -37.388832 0.000000 Minimization converged after 60 steps. Maximum force component: 5.322782133457271e-09 eV/Angstrom Maximum stress component: 1.393720778850795e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 7.92129328e-02] [5.00000000e-01 3.49990554e-49 7.92129328e-02] [5.00000000e-01 5.00000000e-01 5.79212933e-01] [0.00000000e+00 5.00000000e-01 5.79212933e-01] [2.50000000e-01 9.08608643e-02 2.63311819e-02] [7.50000000e-01 9.09139136e-01 2.63311819e-02] [7.50000000e-01 5.90860864e-01 5.26331182e-01] [2.50000000e-01 4.09139136e-01 5.26331182e-01] [4.28826913e-01 2.93821830e-01 2.00883989e-01] [5.71173087e-01 7.06178170e-01 2.00883989e-01] [9.28826913e-01 7.06178170e-01 2.00883989e-01] [7.11730870e-02 2.93821830e-01 2.00883989e-01] [9.28826913e-01 7.93821830e-01 7.00883989e-01] [7.11730870e-02 2.06178170e-01 7.00883989e-01] [4.28826913e-01 2.06178170e-01 7.00883989e-01] [5.71173087e-01 7.93821830e-01 7.00883989e-01] [4.03734806e-01 1.46161365e-01 9.99053951e-01] [5.96265194e-01 8.53838635e-01 9.99053951e-01] [9.03734806e-01 8.53838635e-01 9.99053951e-01] [9.62651942e-02 1.46161365e-01 9.99053951e-01] [9.03734806e-01 6.46161365e-01 4.99053951e-01] [9.62651942e-02 3.53838635e-01 4.99053951e-01] [4.03734806e-01 3.53838635e-01 4.99053951e-01] [5.96265194e-01 6.46161365e-01 4.99053951e-01]] cellpar = Cell([[9.947901982560998, 0.0, 0.0], [0.0, 8.247489403822676, -1.0991354875102042e-49], [0.0, -4.521844825610888e-47, 5.0096640516932895]]) forces = [[ 0.00000000e+00 -4.80447283e-56 5.32278213e-09] [ 0.00000000e+00 -4.80447283e-56 5.32278213e-09] [ 0.00000000e+00 -4.80447283e-56 5.32278213e-09] [ 0.00000000e+00 -4.80447283e-56 5.32278213e-09] [ 4.90469435e-31 1.31954970e-09 5.07964169e-09] [ 0.00000000e+00 -1.31954970e-09 5.07964169e-09] [ 0.00000000e+00 1.31954970e-09 5.07964169e-09] [ 0.00000000e+00 -1.31954970e-09 5.07964169e-09] [-3.95356450e-09 -6.54326225e-11 -1.66124403e-09] [ 3.95356450e-09 6.54326225e-11 -1.66124403e-09] [-3.95356450e-09 6.54326225e-11 -1.66124403e-09] [ 3.95356450e-09 -6.54326225e-11 -1.66124403e-09] [-3.95356450e-09 -6.54326225e-11 -1.66124403e-09] [ 3.95356450e-09 6.54326225e-11 -1.66124403e-09] [-3.95356450e-09 6.54326225e-11 -1.66124403e-09] [ 3.95356450e-09 -6.54326225e-11 -1.66124403e-09] [ 5.09819411e-09 -6.04408206e-10 -3.53996782e-09] [-5.09819411e-09 6.04408206e-10 -3.53996782e-09] [ 5.09819411e-09 6.04408206e-10 -3.53996782e-09] [-5.09819411e-09 -6.04408206e-10 -3.53996782e-09] [ 5.09819411e-09 -6.04408206e-10 -3.53996782e-09] [-5.09819411e-09 6.04408206e-10 -3.53996782e-09] [ 5.09819411e-09 6.04408206e-10 -3.53996782e-09] [-5.09819411e-09 -6.04408206e-10 -3.53996782e-09]] stress = [ 2.90618834e-11 -1.39372078e-10 -1.02440053e-10 -9.16852289e-58 0.00000000e+00 0.00000000e+00] energy per atom = -1.5578679934990605 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0