element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI24_98_ce_f Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6727', '1.9958221', '0.88359933', '0.71828716', '0.86129501'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.88359933] [0.28171284 0.71828716 0. ] [0.86129501 0.25 0.125 ]] spacegroup = 98 cell = [[5.6727, 0, 0], [0, 5.6727, 0], [0, 0, 11.3217]] ========================================= Step Time Energy fmax BFGS: 0 13:54:30 -154.192499 2.530118 BFGS: 1 13:54:30 -155.114149 1.375979 BFGS: 2 13:54:30 -155.285175 1.533011 BFGS: 3 13:54:30 -155.461763 1.539305 BFGS: 4 13:54:30 -155.607931 1.456334 BFGS: 5 13:54:30 -155.733627 1.336438 BFGS: 6 13:54:30 -155.838609 1.202384 BFGS: 7 13:54:30 -155.924323 1.064868 BFGS: 8 13:54:30 -155.993282 0.928579 BFGS: 9 13:54:30 -156.048011 0.795624 BFGS: 10 13:54:30 -156.090862 0.667451 BFGS: 11 13:54:30 -156.124289 0.545995 BFGS: 12 13:54:30 -156.151141 0.434558 BFGS: 13 13:54:30 -156.174543 0.338599 BFGS: 14 13:54:30 -156.196872 0.266086 BFGS: 15 13:54:30 -156.218236 0.227967 BFGS: 16 13:54:30 -156.234568 0.231162 BFGS: 17 13:54:30 -156.252520 0.242409 BFGS: 18 13:54:30 -156.270840 0.276680 BFGS: 19 13:54:30 -156.284269 0.228949 BFGS: 20 13:54:30 -156.292991 0.126007 BFGS: 21 13:54:30 -156.296380 0.053616 BFGS: 22 13:54:30 -156.296817 0.058599 BFGS: 23 13:54:30 -156.297132 0.065446 BFGS: 24 13:54:30 -156.297541 0.071215 BFGS: 25 13:54:30 -156.298820 0.081466 BFGS: 26 13:54:30 -156.301522 0.091020 BFGS: 27 13:54:31 -156.305685 0.091682 BFGS: 28 13:54:31 -156.309979 0.085164 BFGS: 29 13:54:31 -156.314226 0.076223 BFGS: 30 13:54:31 -156.317895 0.057562 BFGS: 31 13:54:31 -156.320306 0.029642 BFGS: 32 13:54:31 -156.320838 0.004785 BFGS: 33 13:54:31 -156.320845 0.001871 BFGS: 34 13:54:31 -156.320847 0.000043 BFGS: 35 13:54:31 -156.320847 0.000016 BFGS: 36 13:54:31 -156.320847 0.000005 BFGS: 37 13:54:31 -156.320847 0.000001 BFGS: 38 13:54:31 -156.320847 0.000000 BFGS: 39 13:54:31 -156.320847 0.000000 Minimization converged after 39 steps. Maximum force component: 2.5859290180840236e-09 eV/Angstrom Maximum stress component: 4.555954488724241e-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 = [[0.00000000e+00 3.95083479e-32 8.97447809e-01] [5.00000000e-01 5.00000000e-01 3.97447809e-01] [3.04770644e-33 5.00000000e-01 1.47447809e-01] [5.00000000e-01 1.15232681e-32 6.47447809e-01] [5.00000000e-01 0.00000000e+00 8.52552191e-01] [2.13586398e-32 5.00000000e-01 3.52552191e-01] [5.00000000e-01 5.00000000e-01 6.02552191e-01] [6.67671034e-35 1.78336293e-32 1.02552191e-01] [2.72631997e-01 7.27368003e-01 1.56898420e-16] [2.27368003e-01 7.72631997e-01 5.00000000e-01] [2.72631997e-01 7.72631997e-01 2.50000000e-01] [2.27368003e-01 7.27368003e-01 7.50000000e-01] [7.72631997e-01 2.27368003e-01 5.00000000e-01] [7.27368003e-01 2.72631997e-01 1.56898420e-16] [7.72631997e-01 2.72631997e-01 7.50000000e-01] [7.27368003e-01 2.27368003e-01 2.50000000e-01] [8.53382437e-01 2.50000000e-01 1.25000000e-01] [6.46617563e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 3.53382437e-01 3.75000000e-01] [7.50000000e-01 1.46617563e-01 8.75000000e-01] [3.53382437e-01 7.50000000e-01 6.25000000e-01] [1.46617563e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 8.53382437e-01 8.75000000e-01] [2.50000000e-01 6.46617563e-01 3.75000000e-01]] cellpar = Cell([[5.615702533934159, -1.9446415321744195e-36, -9.332478783677239e-38], [2.204207731480319e-36, 5.615702533934162, -1.818187116813804e-17], [-1.234731969269827e-36, -3.5486342593251695e-17, 11.812964559054178]]) forces = [[ 5.53751023e-31 5.31652578e-27 -1.76980568e-09] [ 1.84986219e-46 5.31652578e-27 -1.76980568e-09] [ 1.84986219e-46 5.31597203e-27 -1.76980568e-09] [-2.76875512e-31 5.31652578e-27 -1.76980568e-09] [-1.84986219e-46 -5.31652578e-27 1.76980568e-09] [-1.84986219e-46 -5.31652578e-27 1.76980568e-09] [-2.07656634e-31 -5.31648685e-27 1.76980568e-09] [-2.76875512e-31 -5.31569516e-27 1.76980568e-09] [ 2.58592902e-09 -2.58592902e-09 8.37125658e-27] [-2.58592902e-09 2.58592902e-09 -8.37358628e-27] [ 2.58592902e-09 2.58592902e-09 -8.37009174e-27] [-2.58592902e-09 -2.58592902e-09 8.37300386e-27] [ 2.58592902e-09 -2.58592902e-09 8.37300386e-27] [-2.58592902e-09 2.58592902e-09 -8.37358628e-27] [ 2.58592902e-09 2.58592902e-09 -8.36892689e-27] [-2.58592902e-09 -2.58592902e-09 8.37242143e-27] [-1.69030944e-10 5.53751023e-31 -2.32969648e-30] [ 1.69030944e-10 1.38437756e-31 5.82424120e-31] [-6.63459845e-47 -1.69030944e-10 5.47268810e-28] [ 6.63459845e-47 1.69030944e-10 -5.48579264e-28] [-1.69030944e-10 8.30626535e-31 -1.16484824e-30] [ 1.69030944e-10 1.38437756e-31 2.32969648e-30] [-6.92188779e-32 -1.69030944e-10 5.46504378e-28] [ 6.63459845e-47 1.69030944e-10 -5.50180931e-28]] stress = [-1.72723132e-10 -1.72723132e-10 -4.55595449e-10 -1.00218459e-25 -1.48644023e-33 -3.30056033e-49] energy per atom = -6.513368620295563 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0