element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP9_154_c_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.9702', '1.1014647', '0.4688798', '0.85495687', '0.58553966', '0.11812695'] Parameter values for parameter set 1: ['5.0682', '1.0946293', '0.48489843', '0.41536476', '0.23922009', '0.80786585'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.58553966 0.73058279 0.78479362] [0.5311202 0. 0.66666667]] spacegroup = 154 cell = [[4.9702, 0, 0], [-2.4851, 4.3043194618894, 0], [0, 0, 5.4745]] ========================================= Step Time Energy fmax BFGS: 0 09:17:31 -68.578947 1.183285 BFGS: 1 09:17:31 -68.695449 0.747099 BFGS: 2 09:17:31 -68.779210 0.295762 BFGS: 3 09:17:31 -68.785829 0.256751 BFGS: 4 09:17:31 -68.820514 0.280732 BFGS: 5 09:17:31 -68.824394 0.285021 BFGS: 6 09:17:31 -68.832050 0.273154 BFGS: 7 09:17:31 -68.844865 0.207690 BFGS: 8 09:17:31 -68.856336 0.103003 BFGS: 9 09:17:31 -68.860705 0.053773 BFGS: 10 09:17:31 -68.861637 0.026744 BFGS: 11 09:17:31 -68.861791 0.017186 BFGS: 12 09:17:31 -68.861830 0.012537 BFGS: 13 09:17:31 -68.861856 0.011528 BFGS: 14 09:17:31 -68.861861 0.010169 BFGS: 15 09:17:31 -68.861865 0.008749 BFGS: 16 09:17:31 -68.861873 0.006305 BFGS: 17 09:17:31 -68.861885 0.006570 BFGS: 18 09:17:31 -68.861898 0.004725 BFGS: 19 09:17:31 -68.861904 0.001680 BFGS: 20 09:17:31 -68.861905 0.000366 BFGS: 21 09:17:31 -68.861905 0.000035 BFGS: 22 09:17:31 -68.861905 0.000004 BFGS: 23 09:17:31 -68.861905 0.000001 BFGS: 24 09:17:31 -68.861905 0.000000 BFGS: 25 09:17:31 -68.861905 0.000000 BFGS: 26 09:17:31 -68.861905 0.000000 Minimization converged after 26 steps. Maximum force component: 5.2580897630574e-09 eV/Angstrom Maximum stress component: 4.805573798569026e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[5.76789540e-01 7.42357284e-01 7.95427344e-01] [2.57642716e-01 8.34432256e-01 4.62094010e-01] [1.65567744e-01 4.23210460e-01 1.28760677e-01] [7.42357284e-01 5.76789540e-01 2.04572656e-01] [8.34432256e-01 2.57642716e-01 5.37905990e-01] [4.23210460e-01 1.65567744e-01 8.71239323e-01] [5.23857970e-01 3.09518762e-16 6.66666667e-01] [1.00000000e+00 5.23857970e-01 3.33333333e-01] [4.76142030e-01 4.76142030e-01 1.64346022e-32]] cellpar = Cell([[5.046056838660543, -3.3851906202166014e-18, -3.1089001446389373e-41], [-2.5230284193302714, 4.370013411220225, 1.6334015257569248e-41], [-3.3075282310996596e-41, 2.2933760666392907e-37, 5.365173594213355]]) forces = [[ 2.76905725e-09 -4.13110528e-09 3.07584302e-09] [ 2.19311350e-09 4.46362657e-09 3.07584302e-09] [-4.96217075e-09 -3.32521281e-10 3.07584302e-09] [-4.96217075e-09 3.32521281e-10 -3.07584302e-09] [ 2.76905725e-09 4.13110528e-09 -3.07584302e-09] [ 2.19311350e-09 -4.46362657e-09 -3.07584302e-09] [-5.25808976e-09 3.52743473e-27 1.76348987e-31] [ 2.62904488e-09 -4.55363931e-09 -5.29046962e-31] [ 2.62904488e-09 4.55363931e-09 3.52697975e-31]] stress = [-4.80557380e-11 -4.80557380e-11 3.48970801e-11 4.86564064e-48 9.73842332e-49 -4.45552707e-27] energy per atom = -7.6513227679037685 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.41536476 0.23922009 0.80786585] [0.48489843 0. 0.66666667]] spacegroup = 154 cell = [[5.0682, 0, 0], [-2.5341, 4.3891899514603, 0], [0, 0, 5.5478]] ========================================= Step Time Energy fmax BFGS: 0 09:17:32 -68.613563 1.125642 BFGS: 1 09:17:32 -68.716463 0.672756 BFGS: 2 09:17:32 -68.783340 0.370343 BFGS: 3 09:17:32 -68.785877 0.352237 BFGS: 4 09:17:32 -68.803468 0.222941 BFGS: 5 09:17:32 -68.815561 0.269851 BFGS: 6 09:17:32 -68.823851 0.254342 BFGS: 7 09:17:32 -68.829698 0.184398 BFGS: 8 09:17:32 -68.836690 0.175691 BFGS: 9 09:17:32 -68.847167 0.200137 BFGS: 10 09:17:32 -68.853497 0.166142 BFGS: 11 09:17:32 -68.856632 0.109605 BFGS: 12 09:17:32 -68.857669 0.054161 BFGS: 13 09:17:32 -68.858230 0.057993 BFGS: 14 09:17:32 -68.858677 0.056036 BFGS: 15 09:17:32 -68.859004 0.050972 BFGS: 16 09:17:32 -68.859416 0.045172 BFGS: 17 09:17:32 -68.860087 0.078190 BFGS: 18 09:17:32 -68.860948 0.089832 BFGS: 19 09:17:32 -68.861676 0.058511 BFGS: 20 09:17:32 -68.861890 0.014497 BFGS: 21 09:17:32 -68.861905 0.001969 BFGS: 22 09:17:32 -68.861905 0.000162 BFGS: 23 09:17:32 -68.861905 0.000022 BFGS: 24 09:17:32 -68.861905 0.000004 BFGS: 25 09:17:32 -68.861905 0.000000 BFGS: 26 09:17:32 -68.861905 0.000000 BFGS: 27 09:17:32 -68.861905 0.000000 Minimization converged after 27 steps. Maximum force component: 2.3421781990736377e-09 eV/Angstrom Maximum stress component: 1.6532044314462882e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[4.23210460e-01 2.57642716e-01 7.95427344e-01] [7.42357284e-01 1.65567744e-01 4.62094010e-01] [8.34432256e-01 5.76789540e-01 1.28760677e-01] [2.57642716e-01 4.23210460e-01 2.04572656e-01] [1.65567744e-01 7.42357284e-01 5.37905990e-01] [5.76789540e-01 8.34432256e-01 8.71239323e-01] [4.76142030e-01 5.05889714e-17 6.66666667e-01] [1.00000000e+00 4.76142030e-01 3.33333333e-01] [5.23857970e-01 5.23857970e-01 0.00000000e+00]] cellpar = Cell([[5.046056838480535, 6.5855132627709326e-18, -2.18251615076134e-39], [-2.5230284192402674, 4.370013411064329, 4.1961281405891247e-38], [-2.331115920318661e-39, 2.4499254840111085e-37, 5.365173594479612]]) forces = [[-9.40134856e-10 1.10230781e-09 2.34217820e-09] [-4.84559142e-10 -1.36533458e-09 2.34217820e-09] [ 1.42469400e-09 2.63026761e-10 2.34217820e-09] [ 1.42469400e-09 -2.63026761e-10 -2.34217820e-09] [-9.40134856e-10 -1.10230781e-09 -2.34217820e-09] [-4.84559142e-10 1.36533458e-09 -2.34217820e-09] [ 4.19088051e-10 5.46943882e-28 1.41079190e-30] [-2.09544025e-10 3.62940899e-10 1.41079190e-30] [-2.09544025e-10 -3.62940899e-10 -3.30372918e-48]] stress = [5.04066239e-11 5.04066239e-11 1.65320443e-10 1.35902111e-47 6.13413805e-48 2.58897632e-28] energy per atom = -7.6513227679037765 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0