element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP36_92_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8049', '0.98682292', '0.29165881', '0.47111002', '0.9864849', '0.27185857', '0.23816979', '0.92545676', '0.14980005', '0.29589841', '0.17607592', '0.12307408', '0.3716088', '0.028223423', '0.14453316'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.47111002 0.9864849 0.27185857] [0.23816979 0.92545676 0.14980005] [0.29589841 0.17607592 0.12307408] [0.29165881 0.29165881 0. ] [0.3716088 0.02822342 0.14453316]] spacegroup = 92 cell = [[9.8049, 0, 0], [0, 9.8049, 0], [0, 0, 9.6757]] ========================================= Step Time Energy fmax BFGS: 0 14:17:12 -231.225370 2.925140 BFGS: 1 14:17:12 -232.519324 1.579495 BFGS: 2 14:17:12 -233.230403 0.741124 BFGS: 3 14:17:12 -233.317184 0.783180 BFGS: 4 14:17:13 -233.379184 0.793724 BFGS: 5 14:17:13 -233.476323 0.777379 BFGS: 6 14:17:13 -233.564282 0.760424 BFGS: 7 14:17:13 -233.648534 0.729662 BFGS: 8 14:17:14 -233.727434 0.691439 BFGS: 9 14:17:14 -233.799833 0.649222 BFGS: 10 14:17:14 -233.865718 0.604806 BFGS: 11 14:17:14 -233.925472 0.559216 BFGS: 12 14:17:15 -233.979402 0.513371 BFGS: 13 14:17:15 -234.028462 0.467421 BFGS: 14 14:17:15 -234.073361 0.421419 BFGS: 15 14:17:15 -234.114578 0.375372 BFGS: 16 14:17:15 -234.152389 0.329281 BFGS: 17 14:17:16 -234.186902 0.283142 BFGS: 18 14:17:16 -234.218084 0.259540 BFGS: 19 14:17:16 -234.245779 0.236410 BFGS: 20 14:17:16 -234.269731 0.206131 BFGS: 21 14:17:16 -234.289625 0.206378 BFGS: 22 14:17:17 -234.305243 0.180356 BFGS: 23 14:17:17 -234.313774 0.140197 BFGS: 24 14:17:17 -234.325594 0.116776 BFGS: 25 14:17:17 -234.334385 0.135449 BFGS: 26 14:17:17 -234.344347 0.152427 BFGS: 27 14:17:18 -234.360930 0.156803 BFGS: 28 14:17:18 -234.394726 0.224045 BFGS: 29 14:17:18 -234.419670 0.277062 BFGS: 30 14:17:18 -234.443991 0.310779 BFGS: 31 14:17:18 -234.468724 0.333616 BFGS: 32 14:17:18 -234.494010 0.348938 BFGS: 33 14:17:18 -234.519796 0.358488 BFGS: 34 14:17:19 -234.545965 0.363251 BFGS: 35 14:17:19 -234.572384 0.363810 BFGS: 36 14:17:19 -234.598914 0.360495 BFGS: 37 14:17:19 -234.625418 0.353464 BFGS: 38 14:17:19 -234.651763 0.342739 BFGS: 39 14:17:20 -234.677819 0.328215 BFGS: 40 14:17:20 -234.703458 0.309648 BFGS: 41 14:17:20 -234.728550 0.286629 BFGS: 42 14:17:20 -234.752960 0.258504 BFGS: 43 14:17:20 -234.776546 0.224235 BFGS: 44 14:17:20 -234.799150 0.182069 BFGS: 45 14:17:20 -234.820595 0.148795 BFGS: 46 14:17:21 -234.838898 0.130209 BFGS: 47 14:17:21 -234.851180 0.104116 BFGS: 48 14:17:21 -234.859338 0.080765 BFGS: 49 14:17:21 -234.865191 0.073228 BFGS: 50 14:17:21 -234.867402 0.055089 BFGS: 51 14:17:22 -234.869097 0.049313 BFGS: 52 14:17:22 -234.870903 0.047474 BFGS: 53 14:17:22 -234.872901 0.043323 BFGS: 54 14:17:22 -234.874574 0.046913 BFGS: 55 14:17:22 -234.875690 0.037505 BFGS: 56 14:17:22 -234.876580 0.031119 BFGS: 57 14:17:23 -234.877680 0.044286 BFGS: 58 14:17:23 -234.879385 0.064068 BFGS: 59 14:17:23 -234.882290 0.085529 BFGS: 60 14:17:23 -234.887193 0.104009 BFGS: 61 14:17:23 -234.894470 0.114084 BFGS: 62 14:17:23 -234.902578 0.104479 BFGS: 63 14:17:24 -234.908557 0.078507 BFGS: 64 14:17:24 -234.912045 0.062271 BFGS: 65 14:17:24 -234.913816 0.030257 BFGS: 66 14:17:24 -234.914328 0.009373 BFGS: 67 14:17:24 -234.914419 0.005524 BFGS: 68 14:17:24 -234.914435 0.004204 BFGS: 69 14:17:25 -234.914444 0.003401 BFGS: 70 14:17:25 -234.914457 0.003625 BFGS: 71 14:17:25 -234.914473 0.004060 BFGS: 72 14:17:25 -234.914486 0.003719 BFGS: 73 14:17:25 -234.914492 0.004244 BFGS: 74 14:17:25 -234.914493 0.004333 BFGS: 75 14:17:26 -234.914494 0.004279 BFGS: 76 14:17:26 -234.914496 0.004162 BFGS: 77 14:17:26 -234.914500 0.003932 BFGS: 78 14:17:26 -234.914510 0.005050 BFGS: 79 14:17:26 -234.914532 0.007868 BFGS: 80 14:17:26 -234.914574 0.010273 BFGS: 81 14:17:26 -234.914630 0.009449 BFGS: 82 14:17:27 -234.914666 0.004695 BFGS: 83 14:17:27 -234.914675 0.000893 BFGS: 84 14:17:27 -234.914675 0.000058 BFGS: 85 14:17:27 -234.914675 0.000025 BFGS: 86 14:17:27 -234.914675 0.000012 BFGS: 87 14:17:27 -234.914675 0.000003 BFGS: 88 14:17:28 -234.914675 0.000001 BFGS: 89 14:17:28 -234.914675 0.000000 BFGS: 90 14:17:28 -234.914675 0.000000 BFGS: 91 14:17:28 -234.914675 0.000000 BFGS: 92 14:17:29 -234.914675 0.000000 Minimization converged after 92 steps. Maximum force component: 6.523761670196999e-09 eV/Angstrom Maximum stress component: 6.6552477417027e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.75431227e-01 9.75431227e-01 2.50000000e-01] [5.24568773e-01 2.45687728e-02 7.50000000e-01] [5.24568773e-01 9.75431227e-01 5.00000000e-01] [4.75431227e-01 2.45687727e-02 4.75945201e-11] [2.45687727e-02 4.75431227e-01 1.00000000e+00] [9.75431227e-01 5.24568773e-01 5.00000000e-01] [9.75431227e-01 4.75431227e-01 7.50000000e-01] [2.45687728e-02 5.24568773e-01 2.50000000e-01] [2.74568773e-01 8.75000000e-01 1.49568773e-01] [7.25431227e-01 1.25000000e-01 6.49568773e-01] [6.25000000e-01 7.74568773e-01 3.99568773e-01] [3.75000000e-01 2.25431227e-01 8.99568773e-01] [2.25431227e-01 3.75000000e-01 1.00431227e-01] [7.74568773e-01 6.25000000e-01 6.00431227e-01] [8.75000000e-01 2.74568773e-01 8.50431227e-01] [1.25000000e-01 7.25431227e-01 3.50431227e-01] [2.74568773e-01 1.25000000e-01 1.00431227e-01] [7.25431227e-01 8.75000000e-01 6.00431227e-01] [3.75000000e-01 7.74568773e-01 3.50431227e-01] [6.25000000e-01 2.25431227e-01 8.50431227e-01] [2.25431227e-01 6.25000000e-01 1.49568773e-01] [7.74568773e-01 3.75000000e-01 6.49568773e-01] [1.25000000e-01 2.74568773e-01 8.99568773e-01] [8.75000000e-01 7.25431227e-01 3.99568773e-01] [2.50000000e-01 2.50000000e-01 7.29250034e-33] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [3.75000000e-01 1.00000000e+00 1.25000000e-01] [6.25000000e-01 9.10571618e-11 6.25000000e-01] [5.00000000e-01 8.75000000e-01 3.75000000e-01] [5.00000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 5.00000000e-01 1.25000000e-01] [8.75000000e-01 5.00000000e-01 6.25000000e-01] [1.00000000e+00 3.75000000e-01 8.75000000e-01] [9.10571618e-11 6.25000000e-01 3.75000000e-01]] cellpar = Cell([[10.141337870254432, -5.839761920349766e-36, 1.700944646374063e-48], [3.0401387652091875e-36, 10.14133787025443, -8.586206877382442e-16], [-1.4488897223036502e-40, -8.379848695412236e-16, 10.1413378679508]]) forces = [[-3.24542585e-09 3.59656190e-09 -4.22475937e-09] [ 3.24542585e-09 -3.59656190e-09 -4.22475937e-09] [-3.59656190e-09 -3.24542585e-09 -4.22475937e-09] [ 3.59656190e-09 3.24542585e-09 -4.22475937e-09] [ 3.24542585e-09 3.59656190e-09 4.22475937e-09] [-3.24542585e-09 -3.59656190e-09 4.22475937e-09] [ 3.59656190e-09 -3.24542585e-09 4.22475937e-09] [-3.59656190e-09 3.24542585e-09 4.22475937e-09] [ 1.19138827e-09 9.61251733e-10 1.34173040e-09] [-1.19138827e-09 -9.61251733e-10 1.34173040e-09] [-9.61251733e-10 1.19138827e-09 1.34173040e-09] [ 9.61251733e-10 -1.19138827e-09 1.34173040e-09] [-1.19138827e-09 9.61251733e-10 -1.34173040e-09] [ 1.19138827e-09 -9.61251733e-10 -1.34173040e-09] [ 9.61251733e-10 1.19138827e-09 -1.34173040e-09] [-9.61251733e-10 -1.19138827e-09 -1.34173040e-09] [-3.02533473e-09 -1.47748462e-09 6.52376167e-09] [ 3.02533473e-09 1.47748462e-09 6.52376167e-09] [ 1.47748462e-09 -3.02533473e-09 6.52376167e-09] [-1.47748462e-09 3.02533473e-09 6.52376167e-09] [ 3.02533473e-09 -1.47748462e-09 -6.52376167e-09] [-3.02533473e-09 1.47748462e-09 -6.52376167e-09] [-1.47748462e-09 -3.02533473e-09 -6.52376167e-09] [ 1.47748462e-09 3.02533473e-09 -6.52376167e-09] [ 1.63872667e-09 1.63872667e-09 -1.38743491e-25] [-1.63872667e-09 -1.63872667e-09 1.38743491e-25] [-1.63872667e-09 1.63872667e-09 -1.38743241e-25] [ 1.63872667e-09 -1.63872667e-09 1.38745491e-25] [-2.57404486e-09 2.69038674e-09 -2.88675362e-09] [ 2.57404486e-09 -2.69038674e-09 -2.88675362e-09] [-2.69038674e-09 -2.57404486e-09 -2.88675362e-09] [ 2.69038674e-09 2.57404486e-09 -2.88675362e-09] [ 2.57404486e-09 2.69038674e-09 2.88675362e-09] [-2.57404486e-09 -2.69038674e-09 2.88675362e-09] [ 2.69038674e-09 -2.57404486e-09 2.88675362e-09] [-2.69038674e-09 2.57404486e-09 2.88675362e-09]] stress = [ 2.04210962e-11 2.04210962e-11 -6.65524774e-11 -3.94719361e-27 3.83512862e-33 3.24698622e-49] energy per atom = -6.525407649214017 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP36_92_3b_ab, while relaxed is A2B_cI36_214_h_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.