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 15:42:27 -231.225370 2.9251 BFGS: 1 15:42:27 -232.519324 1.5795 BFGS: 2 15:42:27 -233.230403 0.7411 BFGS: 3 15:42:27 -233.317184 0.7832 BFGS: 4 15:42:27 -233.379184 0.7937 BFGS: 5 15:42:27 -233.476323 0.7774 BFGS: 6 15:42:27 -233.564282 0.7604 BFGS: 7 15:42:27 -233.648534 0.7297 BFGS: 8 15:42:27 -233.727434 0.6914 BFGS: 9 15:42:27 -233.799833 0.6492 BFGS: 10 15:42:27 -233.865718 0.6048 BFGS: 11 15:42:27 -233.925472 0.5592 BFGS: 12 15:42:27 -233.979402 0.5134 BFGS: 13 15:42:27 -234.028462 0.4674 BFGS: 14 15:42:28 -234.073361 0.4214 BFGS: 15 15:42:28 -234.114578 0.3754 BFGS: 16 15:42:28 -234.152389 0.3293 BFGS: 17 15:42:28 -234.186902 0.2831 BFGS: 18 15:42:29 -234.218084 0.2595 BFGS: 19 15:42:29 -234.245779 0.2364 BFGS: 20 15:42:29 -234.269731 0.2061 BFGS: 21 15:42:30 -234.289625 0.2064 BFGS: 22 15:42:30 -234.305243 0.1804 BFGS: 23 15:42:30 -234.313774 0.1402 BFGS: 24 15:42:30 -234.325594 0.1168 BFGS: 25 15:42:30 -234.334385 0.1354 BFGS: 26 15:42:30 -234.344347 0.1524 BFGS: 27 15:42:31 -234.360930 0.1568 BFGS: 28 15:42:31 -234.394726 0.2240 BFGS: 29 15:42:31 -234.419670 0.2771 BFGS: 30 15:42:31 -234.443991 0.3108 BFGS: 31 15:42:31 -234.468724 0.3336 BFGS: 32 15:42:31 -234.494010 0.3489 BFGS: 33 15:42:32 -234.519796 0.3585 BFGS: 34 15:42:32 -234.545965 0.3633 BFGS: 35 15:42:32 -234.572384 0.3638 BFGS: 36 15:42:32 -234.598914 0.3605 BFGS: 37 15:42:33 -234.625418 0.3535 BFGS: 38 15:42:34 -234.651763 0.3427 BFGS: 39 15:42:34 -234.677819 0.3282 BFGS: 40 15:42:34 -234.703458 0.3096 BFGS: 41 15:42:35 -234.728550 0.2866 BFGS: 42 15:42:35 -234.752960 0.2585 BFGS: 43 15:42:35 -234.776546 0.2242 BFGS: 44 15:42:35 -234.799150 0.1821 BFGS: 45 15:42:36 -234.820595 0.1488 BFGS: 46 15:42:36 -234.838898 0.1302 BFGS: 47 15:42:36 -234.851180 0.1041 BFGS: 48 15:42:36 -234.859338 0.0808 BFGS: 49 15:42:36 -234.865191 0.0732 BFGS: 50 15:42:37 -234.867402 0.0551 BFGS: 51 15:42:39 -234.869097 0.0493 BFGS: 52 15:42:41 -234.870903 0.0475 BFGS: 53 15:42:43 -234.872901 0.0433 BFGS: 54 15:42:44 -234.874574 0.0469 BFGS: 55 15:42:45 -234.875690 0.0375 BFGS: 56 15:42:47 -234.876580 0.0311 BFGS: 57 15:42:47 -234.877680 0.0443 BFGS: 58 15:42:47 -234.879385 0.0641 BFGS: 59 15:42:48 -234.882290 0.0855 BFGS: 60 15:42:50 -234.887193 0.1040 BFGS: 61 15:42:51 -234.894470 0.1141 BFGS: 62 15:42:51 -234.902578 0.1045 BFGS: 63 15:42:52 -234.908557 0.0785 BFGS: 64 15:42:53 -234.912045 0.0623 BFGS: 65 15:42:53 -234.913816 0.0303 BFGS: 66 15:42:54 -234.914328 0.0094 BFGS: 67 15:42:55 -234.914419 0.0055 BFGS: 68 15:42:55 -234.914435 0.0042 BFGS: 69 15:42:56 -234.914444 0.0034 BFGS: 70 15:42:57 -234.914457 0.0036 BFGS: 71 15:42:58 -234.914473 0.0041 BFGS: 72 15:42:58 -234.914486 0.0037 BFGS: 73 15:42:58 -234.914492 0.0042 BFGS: 74 15:42:59 -234.914493 0.0043 BFGS: 75 15:42:59 -234.914494 0.0043 BFGS: 76 15:43:00 -234.914496 0.0042 BFGS: 77 15:43:00 -234.914500 0.0039 BFGS: 78 15:43:00 -234.914510 0.0051 BFGS: 79 15:43:00 -234.914532 0.0079 BFGS: 80 15:43:01 -234.914574 0.0103 BFGS: 81 15:43:02 -234.914630 0.0094 BFGS: 82 15:43:02 -234.914666 0.0047 BFGS: 83 15:43:03 -234.914675 0.0009 BFGS: 84 15:43:03 -234.914675 0.0001 BFGS: 85 15:43:03 -234.914675 0.0000 BFGS: 86 15:43:04 -234.914675 0.0000 BFGS: 87 15:43:04 -234.914675 0.0000 BFGS: 88 15:43:04 -234.914675 0.0000 BFGS: 89 15:43:05 -234.914675 0.0000 BFGS: 90 15:43:05 -234.914675 0.0000 BFGS: 91 15:43:05 -234.914675 0.0000 BFGS: 92 15:43:05 -234.914675 0.0000 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.