element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_f2hi_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.2139', '0.44264707', '0.14765796', '0.86682448', '0.54461098', '0.14017105', '0.45438195', '0.46837408'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.89765796 0.89765796 0. ] [0.61682448 0.61682448 0. ] [0.29461098 0. 0. ] [0.89017105 0.20438195 0.21837408]] spacegroup = 126 cell = [[11.2139, 0, 0], [0, 11.2139, 0], [0, 0, 4.9638]] ========================================= Step Time Energy fmax BFGS: 0 16:22:55 -255.856485 16.904644 BFGS: 1 16:22:55 -269.307490 12.574140 BFGS: 2 16:22:55 -276.360281 5.043240 BFGS: 3 16:22:55 -279.656568 4.544823 BFGS: 4 16:22:55 -282.362972 3.869229 BFGS: 5 16:22:55 -284.542698 3.060511 BFGS: 6 16:22:56 -286.203253 2.182834 BFGS: 7 16:22:56 -287.355727 1.315853 BFGS: 8 16:22:56 -288.028854 0.542880 BFGS: 9 16:22:56 -288.260594 0.394716 BFGS: 10 16:22:56 -288.280957 0.363992 BFGS: 11 16:22:56 -288.295340 0.342124 BFGS: 12 16:22:56 -288.311598 0.325532 BFGS: 13 16:22:56 -288.342194 0.328516 BFGS: 14 16:22:56 -288.374689 0.354472 BFGS: 15 16:22:56 -288.409036 0.412603 BFGS: 16 16:22:56 -288.444923 0.465047 BFGS: 17 16:22:56 -288.481934 0.512682 BFGS: 18 16:22:56 -288.519795 0.555165 BFGS: 19 16:22:56 -288.558319 0.592477 BFGS: 20 16:22:56 -288.597362 0.624898 BFGS: 21 16:22:57 -288.636809 0.652844 BFGS: 22 16:22:57 -288.676561 0.676762 BFGS: 23 16:22:57 -288.716538 0.697081 BFGS: 24 16:22:57 -288.756666 0.714194 BFGS: 25 16:22:57 -288.796886 0.728454 BFGS: 26 16:22:57 -288.837143 0.740176 BFGS: 27 16:22:57 -288.877390 0.749638 BFGS: 28 16:22:57 -288.917584 0.757086 BFGS: 29 16:22:57 -288.957689 0.762740 BFGS: 30 16:22:57 -288.963531 3.000327 BFGS: 31 16:22:57 -289.015098 2.688202 BFGS: 32 16:22:57 -289.059631 2.567367 BFGS: 33 16:22:58 -289.103017 2.393947 BFGS: 34 16:22:58 -289.144062 2.243196 BFGS: 35 16:22:58 -289.183476 2.092882 BFGS: 36 16:22:58 -289.221360 1.949009 BFGS: 37 16:22:58 -289.257914 1.810162 BFGS: 38 16:22:58 -289.293270 1.676712 BFGS: 39 16:22:58 -289.327542 1.548612 BFGS: 40 16:22:58 -289.360816 1.425882 BFGS: 41 16:22:58 -289.393161 1.308509 BFGS: 42 16:22:58 -289.424626 1.196470 BFGS: 43 16:22:58 -289.455244 1.089723 BFGS: 44 16:22:58 -289.485035 0.988214 BFGS: 45 16:22:58 -289.514003 0.891874 BFGS: 46 16:22:58 -289.542141 0.800623 BFGS: 47 16:22:58 -289.569432 0.714370 BFGS: 48 16:22:58 -289.595847 0.633011 BFGS: 49 16:22:58 -289.621349 0.556437 BFGS: 50 16:22:58 -289.645889 0.484533 BFGS: 51 16:22:58 -289.669414 0.417176 BFGS: 52 16:22:58 -289.691862 0.386142 BFGS: 53 16:22:58 -289.713161 0.356560 BFGS: 54 16:22:58 -289.733238 0.326273 BFGS: 55 16:22:58 -289.752010 0.295309 BFGS: 56 16:22:58 -289.769390 0.263697 BFGS: 57 16:22:59 -289.785284 0.231461 BFGS: 58 16:22:59 -289.799594 0.198621 BFGS: 59 16:22:59 -289.812212 0.165200 BFGS: 60 16:22:59 -289.823025 0.131229 BFGS: 61 16:22:59 -289.831907 0.096779 BFGS: 62 16:22:59 -289.838717 0.073199 BFGS: 63 16:22:59 -289.843287 0.072686 BFGS: 64 16:22:59 -289.845395 0.090598 BFGS: 65 16:22:59 -289.845738 0.091870 BFGS: 66 16:22:59 -289.846988 0.088015 BFGS: 67 16:22:59 -289.847580 0.079256 BFGS: 68 16:22:59 -289.848066 0.081480 BFGS: 69 16:22:59 -289.848591 0.119444 BFGS: 70 16:22:59 -289.849783 0.159918 BFGS: 71 16:22:59 -289.851891 0.172521 BFGS: 72 16:22:59 -289.854493 0.124709 BFGS: 73 16:23:00 -289.856235 0.082641 BFGS: 74 16:23:00 -289.857312 0.056776 BFGS: 75 16:23:00 -289.857549 0.044153 BFGS: 76 16:23:00 -289.857750 0.041707 BFGS: 77 16:23:00 -289.857875 0.024148 BFGS: 78 16:23:00 -289.857928 0.004963 BFGS: 79 16:23:00 -289.857935 0.001095 BFGS: 80 16:23:00 -289.857936 0.000327 BFGS: 81 16:23:00 -289.857936 0.000107 BFGS: 82 16:23:00 -289.857936 0.000036 BFGS: 83 16:23:00 -289.857936 0.000020 BFGS: 84 16:23:01 -289.857936 0.000013 BFGS: 85 16:23:01 -289.857936 0.000006 BFGS: 86 16:23:01 -289.857936 0.000003 BFGS: 87 16:23:01 -289.857936 0.000000 BFGS: 88 16:23:01 -289.857936 0.000000 BFGS: 89 16:23:01 -289.857936 0.000000 Minimization converged after 89 steps. Maximum force component: 4.985224004439025e-09 eV/Angstrom Maximum stress component: 8.994878075839734e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 2.50000000e-01] [2.50000000e-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] [8.90814327e-01 8.90814327e-01 0.00000000e+00] [1.09185673e-01 1.09185673e-01 0.00000000e+00] [1.09185673e-01 8.90814327e-01 0.00000000e+00] [8.90814327e-01 1.09185673e-01 0.00000000e+00] [6.09185673e-01 6.09185673e-01 5.00000000e-01] [3.90814327e-01 3.90814327e-01 5.00000000e-01] [3.90814327e-01 6.09185673e-01 5.00000000e-01] [6.09185673e-01 3.90814327e-01 5.00000000e-01] [6.12994481e-01 6.12994481e-01 0.00000000e+00] [3.87005519e-01 3.87005519e-01 0.00000000e+00] [3.87005519e-01 6.12994481e-01 0.00000000e+00] [6.12994481e-01 3.87005519e-01 0.00000000e+00] [8.87005519e-01 8.87005519e-01 5.00000000e-01] [1.12994481e-01 1.12994481e-01 5.00000000e-01] [1.12994481e-01 8.87005519e-01 5.00000000e-01] [8.87005519e-01 1.12994481e-01 5.00000000e-01] [2.64266369e-01 0.00000000e+00 3.19205902e-33] [7.35733631e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 2.64266369e-01 0.00000000e+00] [0.00000000e+00 7.35733631e-01 5.05420068e-33] [2.35733631e-01 5.00000000e-01 5.00000000e-01] [7.64266369e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.35733631e-01 5.00000000e-01] [5.00000000e-01 7.64266369e-01 5.00000000e-01] [9.02954277e-01 2.06413419e-01 2.42217628e-01] [9.70457231e-02 7.93586581e-01 2.42217628e-01] [7.93586581e-01 9.02954277e-01 2.42217628e-01] [2.06413419e-01 9.70457231e-02 2.42217628e-01] [9.70457231e-02 2.06413419e-01 7.57782372e-01] [9.02954277e-01 7.93586581e-01 7.57782372e-01] [2.06413419e-01 9.02954277e-01 7.57782372e-01] [7.93586581e-01 9.70457231e-02 7.57782372e-01] [5.97045723e-01 2.93586581e-01 2.57782372e-01] [4.02954277e-01 7.06413419e-01 2.57782372e-01] [7.06413419e-01 5.97045723e-01 2.57782372e-01] [2.93586581e-01 4.02954277e-01 2.57782372e-01] [4.02954277e-01 2.93586581e-01 7.42217628e-01] [5.97045723e-01 7.06413419e-01 7.42217628e-01] [2.93586581e-01 5.97045723e-01 7.42217628e-01] [7.06413419e-01 4.02954277e-01 7.42217628e-01]] cellpar = Cell([[10.542107152715705, 1.2624112084357503e-35, -7.000736625639375e-38], [-1.0658278946768346e-35, 10.542107152715744, 1.3140226247702982e-17], [5.864171591312966e-38, 5.826596687681764e-18, 5.182352044093884]]) forces = [[ 3.15296234e-66 -3.11859607e-30 -3.88717904e-48] [-2.85871307e-30 4.15812810e-30 -3.19387103e-31] [ 2.07906405e-30 -1.03953202e-30 -1.29572635e-48] [-3.63836208e-30 -9.09590521e-31 2.55509683e-31] [ 8.12134394e-31 4.67789411e-30 -4.15203235e-31] [ 2.64915307e-66 -2.59883006e-30 1.91632262e-30] [ 2.07906405e-30 -2.59883006e-30 1.40530326e-30] [-4.15812810e-30 5.19766012e-31 -2.55509683e-31] [ 4.88226767e-10 4.88226767e-10 6.10595109e-28] [-4.88226767e-10 -4.88226767e-10 -6.04462876e-28] [-4.88226767e-10 4.88226767e-10 6.11106128e-28] [ 4.88226767e-10 -4.88226767e-10 -6.10084089e-28] [-4.88226767e-10 -4.88226767e-10 -6.02418799e-28] [ 4.88226767e-10 4.88226767e-10 6.04462876e-28] [ 4.88226767e-10 -4.88226767e-10 -6.04462876e-28] [-4.88226767e-10 4.88226767e-10 6.12639186e-28] [-1.93412310e-09 -1.93412310e-09 -2.40874674e-27] [ 1.93412310e-09 1.93412310e-09 2.40925776e-27] [ 1.93412310e-09 -1.93412310e-09 -2.40976878e-27] [-1.93412310e-09 1.93412310e-09 2.40874674e-27] [ 1.93412310e-09 1.93412310e-09 2.40823572e-27] [-1.93412310e-09 -1.93412310e-09 -2.40670267e-27] [-1.93412310e-09 1.93412310e-09 2.40976878e-27] [ 1.93412310e-09 -1.93412310e-09 -2.40976878e-27] [-4.98522400e-09 -5.97150043e-45 -1.53305810e-30] [ 4.98522400e-09 1.66325124e-29 2.04407746e-30] [ 5.04016012e-45 -4.98522400e-09 -6.21486244e-27] [ 3.32650248e-29 4.98522400e-09 6.21511795e-27] [ 4.98522400e-09 1.66325124e-29 2.04407746e-30] [-4.98522400e-09 -1.66325124e-29 -2.04407746e-30] [ 8.31625619e-30 4.98522400e-09 6.21617991e-27] [-3.32650248e-29 -4.98522400e-09 -6.21486244e-27] [-1.00443903e-09 2.95575744e-09 -4.04912303e-10] [ 1.00443903e-09 -2.95575744e-09 -4.04912303e-10] [-2.95575744e-09 -1.00443903e-09 -4.04912303e-10] [ 2.95575744e-09 1.00443903e-09 -4.04912303e-10] [ 1.00443903e-09 2.95575744e-09 4.04912303e-10] [-1.00443903e-09 -2.95575744e-09 4.04912303e-10] [ 2.95575744e-09 -1.00443903e-09 4.04912303e-10] [-2.95575744e-09 1.00443903e-09 4.04912303e-10] [ 1.00443903e-09 -2.95575744e-09 4.04912303e-10] [-1.00443903e-09 2.95575744e-09 4.04912303e-10] [ 2.95575744e-09 1.00443903e-09 4.04912303e-10] [-2.95575744e-09 -1.00443903e-09 4.04912303e-10] [-1.00443903e-09 -2.95575744e-09 -4.04912303e-10] [ 1.00443903e-09 2.95575744e-09 -4.04912303e-10] [-2.95575744e-09 1.00443903e-09 -4.04912303e-10] [ 2.95575744e-09 -1.00443903e-09 -4.04912303e-10]] stress = [ 6.02372659e-11 6.02372659e-11 -8.99487808e-11 -1.06492614e-27 -9.27589607e-49 3.92774701e-64] energy per atom = -6.038706996020813 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0