element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF12_225_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5839'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[4.5839, 0, 0], [0, 4.5839, 0], [0, 0, 4.5839]] ========================================= Step Time Energy fmax BFGS: 0 18:50:23 -44.366451 5.8442 BFGS: 1 18:50:23 -45.220327 5.5427 BFGS: 2 18:50:23 -46.029827 5.2524 BFGS: 3 18:50:23 -46.796572 4.9726 BFGS: 4 18:50:23 -47.522087 4.7026 BFGS: 5 18:50:23 -48.207810 4.4419 BFGS: 6 18:50:23 -48.855095 4.1900 BFGS: 7 18:50:23 -49.465217 3.9463 BFGS: 8 18:50:23 -50.039380 3.7104 BFGS: 9 18:50:23 -50.578717 3.4819 BFGS: 10 18:50:23 -51.084298 3.2603 BFGS: 11 18:50:23 -51.557137 3.0453 BFGS: 12 18:50:23 -51.998189 2.8364 BFGS: 13 18:50:23 -52.408364 2.6335 BFGS: 14 18:50:23 -52.788523 2.4362 BFGS: 15 18:50:23 -53.139488 2.2442 BFGS: 16 18:50:23 -53.462043 2.0574 BFGS: 17 18:50:23 -53.756940 1.8754 BFGS: 18 18:50:23 -54.025409 1.7136 BFGS: 19 18:50:23 -54.272067 1.5759 BFGS: 20 18:50:23 -54.498364 1.4421 BFGS: 21 18:50:23 -54.704894 1.3123 BFGS: 22 18:50:23 -54.892239 1.1863 BFGS: 23 18:50:23 -55.060976 1.0642 BFGS: 24 18:50:23 -55.211677 0.9458 BFGS: 25 18:50:23 -55.342123 0.7815 BFGS: 26 18:50:23 -55.446033 0.6048 BFGS: 27 18:50:23 -55.523798 0.4329 BFGS: 28 18:50:23 -55.576144 0.2659 BFGS: 29 18:50:23 -55.603809 0.1038 BFGS: 30 18:50:23 -55.608910 0.0027 BFGS: 31 18:50:23 -55.608914 0.0000 BFGS: 32 18:50:23 -55.608914 0.0000 Minimization converged after 32 steps. Maximum force component: 2.2113242516590455e-30 eV/Angstrom Maximum stress component: 7.940827639410808e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.18841616e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.150352257068394, 8.086740736791719e-33, -6.81836140516485e-33], [3.2245280250655817e-32, 5.150352257068394, -7.499082611762669e-18], [5.167205421421535e-33, -7.499082611762684e-18, 5.150352257068394]]) forces = [[ 6.55990926e-31 8.88761900e-31 -2.21132425e-30] [ 6.55990926e-31 -2.15842176e-30 2.64512470e-31] [ 7.40634917e-31 6.24249430e-31 9.52244893e-31] [ 2.53931971e-31 -1.69287981e-30 -1.63997732e-31] [-5.07863943e-31 1.91507028e-30 -5.02573694e-31] [ 2.75092969e-31 -7.61795914e-31 5.60766437e-31] [ 1.79868480e-31 -8.88761900e-31 -9.94566888e-31] [-4.86702945e-31 2.12668026e-30 -1.41778684e-30] [ 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]] stress = [-7.94082764e-10 -7.94082764e-10 -7.94082764e-10 2.12537145e-26 3.09781397e-34 -6.85368504e-51] energy per atom = -4.634076150252683 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0