element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_132_fil_n Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2344', '0.67521617', '0.26607133', '0.23651042', '0.0687953', '0.31384186'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0.5 0. ] [0.26607133 0.26607133 0. ] [0.23651042 0. 0.25 ] [0.0687953 0.31384186 0. ]] spacegroup = 132 cell = [[8.2344, 0, 0], [0, 8.2344, 0], [0, 0, 5.56]] ========================================= Step Time Energy fmax BFGS: 0 18:35:24 -172.565546 2.7640 BFGS: 1 18:35:24 -173.256753 1.0453 BFGS: 2 18:35:24 -173.462340 0.6000 BFGS: 3 18:35:24 -173.527781 0.5123 BFGS: 4 18:35:24 -173.545171 0.5217 BFGS: 5 18:35:24 -173.582077 0.4946 BFGS: 6 18:35:24 -173.624377 0.5135 BFGS: 7 18:35:24 -173.663699 0.5177 BFGS: 8 18:35:24 -173.700426 0.4429 BFGS: 9 18:35:24 -173.733517 0.3423 BFGS: 10 18:35:24 -173.762650 0.3504 BFGS: 11 18:35:24 -173.787530 0.3318 BFGS: 12 18:35:24 -173.807158 0.2600 BFGS: 13 18:35:24 -173.818294 0.1195 BFGS: 14 18:35:24 -173.820438 0.0975 BFGS: 15 18:35:24 -173.821575 0.0672 BFGS: 16 18:35:24 -173.821734 0.0597 BFGS: 17 18:35:24 -173.821934 0.0526 BFGS: 18 18:35:24 -173.822326 0.0422 BFGS: 19 18:35:24 -173.823091 0.0655 BFGS: 20 18:35:24 -173.824099 0.0704 BFGS: 21 18:35:24 -173.824809 0.0426 BFGS: 22 18:35:24 -173.825012 0.0117 BFGS: 23 18:35:24 -173.825032 0.0012 BFGS: 24 18:35:24 -173.825032 0.0002 BFGS: 25 18:35:24 -173.825033 0.0001 BFGS: 26 18:35:24 -173.825033 0.0000 BFGS: 27 18:35:24 -173.825033 0.0000 BFGS: 28 18:35:24 -173.825033 0.0000 BFGS: 29 18:35:24 -173.825033 0.0000 BFGS: 30 18:35:24 -173.825033 0.0000 BFGS: 31 18:35:24 -173.825033 0.0000 Minimization converged after 31 steps. Maximum force component: 6.090877038844592e-09 eV/Angstrom Maximum stress component: 1.4305122669243732e-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 = [[1.39237370e-52 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.83462580e-34 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 4.86135909e-49] [2.56843170e-01 2.56843170e-01 0.00000000e+00] [7.43156830e-01 7.43156830e-01 6.56808450e-33] [7.43156830e-01 2.56843170e-01 5.00000000e-01] [2.56843170e-01 7.43156830e-01 5.00000000e-01] [2.49915820e-01 9.17312901e-35 2.50000000e-01] [7.50084180e-01 1.37596935e-34 2.50000000e-01] [2.97245814e-35 2.49915820e-01 7.50000000e-01] [4.88123993e-36 7.50084180e-01 7.50000000e-01] [7.50084180e-01 5.50387741e-34 7.50000000e-01] [2.49915820e-01 5.50387741e-34 7.50000000e-01] [0.00000000e+00 7.50084180e-01 2.50000000e-01] [6.46209688e-36 2.49915820e-01 2.50000000e-01] [6.79602021e-02 3.15479845e-01 2.18936150e-33] [9.32039798e-01 6.84520155e-01 0.00000000e+00] [6.84520155e-01 6.79602021e-02 5.00000000e-01] [3.15479845e-01 9.32039798e-01 5.00000000e-01] [9.32039798e-01 3.15479845e-01 5.00000000e-01] [6.79602021e-02 6.84520155e-01 5.00000000e-01] [3.15479845e-01 6.79602021e-02 0.00000000e+00] [6.84520155e-01 9.32039798e-01 2.46303169e-33]] cellpar = Cell([[8.398137392961617, -1.9834456894437177e-36, -2.2074917114109806e-32], [2.1588225443652367e-36, 8.398137392961617, 1.397384093725242e-17], [-4.6206942180268935e-33, 9.476380173597714e-18, 5.6299298443686006]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.77849708e-09 -4.77849708e-09 -7.95100909e-27] [ 4.77849708e-09 4.77849708e-09 7.95104379e-27] [ 4.77849708e-09 -4.77849708e-09 -7.95104379e-27] [-4.77849708e-09 4.77849708e-09 7.95104379e-27] [-2.50212673e-09 4.14060142e-31 6.57696385e-42] [ 2.50212673e-09 -4.14060142e-31 -4.16365458e-31] [-6.43195908e-46 -2.50212673e-09 -4.16223203e-27] [ 4.14060142e-31 2.50212673e-09 4.16306476e-27] [ 2.50212673e-09 -4.14060142e-31 -2.77576972e-31] [-2.50212673e-09 8.28120283e-31 6.57696454e-42] [ 6.43195908e-46 2.50212673e-09 4.16278719e-27] [-8.28120283e-31 -2.50212673e-09 -4.16389750e-27] [ 5.28774153e-09 6.09087704e-09 1.01350185e-26] [-5.28774153e-09 -6.09087704e-09 -1.01350185e-26] [-6.09087704e-09 5.28774153e-09 8.79866412e-27] [ 6.09087704e-09 -5.28774153e-09 -8.79866412e-27] [-5.28774153e-09 6.09087704e-09 1.01350185e-26] [ 5.28774153e-09 -6.09087704e-09 -1.01350185e-26] [ 6.09087704e-09 5.28774153e-09 8.79798753e-27] [-6.09087704e-09 -5.28774153e-09 -8.79852533e-27]] stress = [ 3.82784919e-11 3.82784919e-11 -1.43051227e-10 5.65345251e-26 2.08556864e-33 -7.02368769e-49] energy per atom = -7.24270968919681 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0