element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI12_122_d_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0585', '1.4508649', '0.91281159'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.91281159 0.25 0.125 ] [0. 0. 0. ]] spacegroup = 122 cell = [[5.0585, 0, 0], [0, 5.0585, 0], [0, 0, 7.3392]] ========================================= Step Time Energy fmax BFGS: 0 15:47:25 -18.640055 0.2113 BFGS: 1 15:47:25 -18.641834 0.2071 BFGS: 2 15:47:25 -18.662735 0.1369 BFGS: 3 15:47:25 -18.669249 0.0942 BFGS: 4 15:47:25 -18.670501 0.0974 BFGS: 5 15:47:25 -18.682258 0.1055 BFGS: 6 15:47:25 -18.693981 0.1004 BFGS: 7 15:47:25 -18.704759 0.0826 BFGS: 8 15:47:25 -18.713066 0.0605 BFGS: 9 15:47:25 -18.716746 0.0692 BFGS: 10 15:47:25 -18.716871 0.0656 BFGS: 11 15:47:25 -18.717097 0.0568 BFGS: 12 15:47:25 -18.717296 0.0518 BFGS: 13 15:47:25 -18.718126 0.0383 BFGS: 14 15:47:25 -18.719614 0.0471 BFGS: 15 15:47:25 -18.721578 0.0476 BFGS: 16 15:47:25 -18.723669 0.0385 BFGS: 17 15:47:25 -18.725388 0.0155 BFGS: 18 15:47:25 -18.725653 0.0060 BFGS: 19 15:47:25 -18.725688 0.0009 BFGS: 20 15:47:25 -18.725690 0.0001 BFGS: 21 15:47:25 -18.725690 0.0000 BFGS: 22 15:47:25 -18.725690 0.0000 BFGS: 23 15:47:25 -18.725690 0.0000 Minimization converged after 23 steps. Maximum force component: 2.503304052763056e-10 eV/Angstrom Maximum stress component: 6.796172484338088e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[9.01783285e-01 2.50000000e-01 1.25000000e-01] [9.82167149e-02 7.50000000e-01 1.25000000e-01] [2.50000000e-01 9.82167149e-02 8.75000000e-01] [7.50000000e-01 9.01783285e-01 8.75000000e-01] [5.98216715e-01 2.50000000e-01 6.25000000e-01] [4.01783285e-01 7.50000000e-01 6.25000000e-01] [7.50000000e-01 5.98216715e-01 3.75000000e-01] [2.50000000e-01 4.01783285e-01 3.75000000e-01] [0.00000000e+00 3.91046661e-36 0.00000000e+00] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[4.863051951560398, -3.6748936036496937e-38, 1.2121344200050919e-39], [-1.0929762472260338e-37, 4.863051951560397, -1.0946425579994897e-17], [3.761434265537124e-38, -1.5149548231596603e-17, 7.362681489783633]]) forces = [[-2.50330405e-10 4.79533946e-31 -3.63008224e-31] [ 2.50330405e-10 -1.79825230e-31 -1.81504112e-31] [ 2.99708716e-31 2.50330405e-10 -5.63546139e-28] [-1.19883486e-31 -2.50330405e-10 5.63557483e-28] [ 2.50330405e-10 -2.32274255e-31 -9.07520560e-32] [-2.50330405e-10 4.79533946e-31 -2.26880140e-31] [ 4.79533946e-31 2.50330405e-10 -5.63478075e-28] [ 7.19300918e-31 -2.50330405e-10 5.62933563e-28] [-2.39766973e-31 -1.49854358e-32 9.07520560e-32] [-2.39766973e-31 -1.49854358e-32 9.07520560e-32] [-2.39766973e-31 1.86732599e-49 -9.07520560e-32] [-2.39766973e-31 1.86732599e-49 -9.07520560e-32]] stress = [-4.48914406e-12 -4.48914406e-12 -6.79617248e-11 -1.93236976e-26 -7.72924813e-49 -1.95489772e-64] energy per atom = -1.5604741303099958 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0