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 16:10:11 -154.192499 2.530118 BFGS: 1 16:10:11 -155.114149 1.375979 BFGS: 2 16:10:11 -155.285175 1.533011 BFGS: 3 16:10:11 -155.461763 1.539305 BFGS: 4 16:10:11 -155.607931 1.456334 BFGS: 5 16:10:11 -155.733627 1.336438 BFGS: 6 16:10:11 -155.838609 1.202384 BFGS: 7 16:10:11 -155.924323 1.064868 BFGS: 8 16:10:11 -155.993282 0.928579 BFGS: 9 16:10:11 -156.048011 0.795624 BFGS: 10 16:10:11 -156.090862 0.667451 BFGS: 11 16:10:11 -156.124289 0.545995 BFGS: 12 16:10:11 -156.151141 0.434558 BFGS: 13 16:10:11 -156.174543 0.338599 BFGS: 14 16:10:11 -156.196872 0.266086 BFGS: 15 16:10:11 -156.218236 0.227967 BFGS: 16 16:10:12 -156.234568 0.231162 BFGS: 17 16:10:12 -156.252520 0.242409 BFGS: 18 16:10:12 -156.270840 0.276680 BFGS: 19 16:10:12 -156.284269 0.228949 BFGS: 20 16:10:12 -156.292991 0.126007 BFGS: 21 16:10:12 -156.296380 0.053616 BFGS: 22 16:10:12 -156.296817 0.058599 BFGS: 23 16:10:12 -156.297132 0.065446 BFGS: 24 16:10:12 -156.297541 0.071215 BFGS: 25 16:10:12 -156.298820 0.081466 BFGS: 26 16:10:12 -156.301522 0.091020 BFGS: 27 16:10:12 -156.305685 0.091682 BFGS: 28 16:10:12 -156.309979 0.085164 BFGS: 29 16:10:12 -156.314226 0.076223 BFGS: 30 16:10:12 -156.317895 0.057562 BFGS: 31 16:10:13 -156.320306 0.029642 BFGS: 32 16:10:13 -156.320838 0.004785 BFGS: 33 16:10:13 -156.320845 0.001871 BFGS: 34 16:10:13 -156.320847 0.000043 BFGS: 35 16:10:13 -156.320847 0.000016 BFGS: 36 16:10:13 -156.320847 0.000005 BFGS: 37 16:10:13 -156.320847 0.000001 BFGS: 38 16:10:13 -156.320847 0.000000 BFGS: 39 16:10:14 -156.320847 0.000000 Minimization converged after 39 steps. Maximum force component: 2.585938589407249e-09 eV/Angstrom Maximum stress component: 4.555948027684427e-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 = [[1.93687205e-33 1.09745411e-32 8.97447809e-01] [5.00000000e-01 5.00000000e-01 3.97447809e-01] [0.00000000e+00 5.00000000e-01 1.47447809e-01] [5.00000000e-01 3.29236233e-33 6.47447809e-01] [5.00000000e-01 0.00000000e+00 8.52552191e-01] [0.00000000e+00 5.00000000e-01 3.52552191e-01] [5.00000000e-01 5.00000000e-01 6.02552191e-01] [1.55267686e-33 0.00000000e+00 1.02552191e-01] [2.72631997e-01 7.27368003e-01 7.84492099e-17] [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 7.84492099e-17] [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([[5.615702533934164, 3.7980348445603323e-36, 3.251555649498121e-37], [1.4138121987349446e-36, 5.615702533934162, 1.2827672474999231e-17], [6.226245444530077e-37, 2.435977982889248e-17, 11.812964559054185]]) forces = [[ 2.76875512e-31 -3.64974945e-27 -1.76983231e-09] [-9.32823453e-47 -3.64933413e-27 -1.76983231e-09] [-2.76875512e-31 -3.64961101e-27 -1.76983231e-09] [ 1.73047195e-31 -3.64968023e-27 -1.76983231e-09] [ 5.53751023e-31 3.64961101e-27 1.76983231e-09] [ 2.76875512e-31 3.64919570e-27 1.76983231e-09] [-4.15313267e-31 3.64988789e-27 1.76983231e-09] [ 9.32823453e-47 3.64961101e-27 1.76983231e-09] [ 2.58593859e-09 -2.58593859e-09 -5.90693205e-27] [-2.58593859e-09 2.58593859e-09 5.90576720e-27] [ 2.58593859e-09 2.58593859e-09 5.90576720e-27] [-2.58593859e-09 -2.58593859e-09 -5.90809690e-27] [ 2.58593859e-09 -2.58593859e-09 -5.90693205e-27] [-2.58593859e-09 2.58593859e-09 5.90634962e-27] [ 2.58593859e-09 2.58593859e-09 5.90634962e-27] [-2.58593859e-09 -2.58593859e-09 -5.90809690e-27] [-1.68959596e-10 -1.73047195e-31 -2.32969648e-30] [ 1.68959596e-10 -4.49922706e-31 5.82424120e-31] [-4.25373561e-47 -1.68959596e-10 -3.87110925e-28] [ 4.25373561e-47 1.68959596e-10 3.84781229e-28] [-1.68959596e-10 -2.07656634e-31 -2.91212060e-30] [ 1.68959596e-10 -2.76875512e-31 9.15049975e-48] [-4.25373561e-47 -1.68959596e-10 -3.87402137e-28] [ 4.25373561e-47 1.68959596e-10 3.83616381e-28]] stress = [-1.72721159e-10 -1.72721159e-10 -4.55594803e-10 9.06978896e-26 -9.71529556e-47 2.02114893e-62] energy per atom = -6.513368620295566 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0