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 15:26:45 -44.366451 5.844198 BFGS: 1 15:26:45 -45.220327 5.542734 BFGS: 2 15:26:45 -46.029827 5.252402 BFGS: 3 15:26:46 -46.796572 4.972553 BFGS: 4 15:26:46 -47.522087 4.702577 BFGS: 5 15:26:46 -48.207810 4.441899 BFGS: 6 15:26:46 -48.855095 4.189982 BFGS: 7 15:26:46 -49.465217 3.946320 BFGS: 8 15:26:46 -50.039380 3.710441 BFGS: 9 15:26:46 -50.578717 3.481906 BFGS: 10 15:26:46 -51.084298 3.260307 BFGS: 11 15:26:46 -51.557137 3.045268 BFGS: 12 15:26:46 -51.998189 2.836441 BFGS: 13 15:26:46 -52.408364 2.633510 BFGS: 14 15:26:46 -52.788523 2.436187 BFGS: 15 15:26:46 -53.139488 2.244212 BFGS: 16 15:26:46 -53.462043 2.057356 BFGS: 17 15:26:46 -53.756940 1.875416 BFGS: 18 15:26:46 -54.025409 1.713597 BFGS: 19 15:26:46 -54.272067 1.575852 BFGS: 20 15:26:46 -54.498364 1.442106 BFGS: 21 15:26:46 -54.704894 1.312274 BFGS: 22 15:26:46 -54.892239 1.186301 BFGS: 23 15:26:46 -55.060976 1.064154 BFGS: 24 15:26:46 -55.211677 0.945827 BFGS: 25 15:26:46 -55.342123 0.781483 BFGS: 26 15:26:46 -55.446033 0.604784 BFGS: 27 15:26:46 -55.523798 0.432890 BFGS: 28 15:26:46 -55.576144 0.265875 BFGS: 29 15:26:46 -55.603809 0.103832 BFGS: 30 15:26:46 -55.608910 0.002665 BFGS: 31 15:26:46 -55.608914 0.000029 BFGS: 32 15:26:46 -55.608914 0.000000 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