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 17:25:33 -231.225370 2.925140 BFGS: 1 17:25:33 -232.519324 1.579495 BFGS: 2 17:25:33 -233.230403 0.741124 BFGS: 3 17:25:33 -233.317184 0.783180 BFGS: 4 17:25:34 -233.379184 0.793724 BFGS: 5 17:25:34 -233.476323 0.777379 BFGS: 6 17:25:34 -233.564282 0.760424 BFGS: 7 17:25:34 -233.648534 0.729662 BFGS: 8 17:25:35 -233.727434 0.691439 BFGS: 9 17:25:35 -233.799833 0.649222 BFGS: 10 17:25:35 -233.865718 0.604806 BFGS: 11 17:25:35 -233.925472 0.559216 BFGS: 12 17:25:35 -233.979402 0.513371 BFGS: 13 17:25:36 -234.028462 0.467421 BFGS: 14 17:25:36 -234.073361 0.421419 BFGS: 15 17:25:36 -234.114578 0.375372 BFGS: 16 17:25:37 -234.152389 0.329281 BFGS: 17 17:25:37 -234.186902 0.283142 BFGS: 18 17:25:37 -234.218084 0.259540 BFGS: 19 17:25:37 -234.245779 0.236410 BFGS: 20 17:25:38 -234.269731 0.206131 BFGS: 21 17:25:38 -234.289625 0.206378 BFGS: 22 17:25:38 -234.305243 0.180356 BFGS: 23 17:25:39 -234.313774 0.140197 BFGS: 24 17:25:39 -234.325594 0.116776 BFGS: 25 17:25:39 -234.334385 0.135449 BFGS: 26 17:25:39 -234.344347 0.152427 BFGS: 27 17:25:39 -234.360930 0.156803 BFGS: 28 17:25:39 -234.394726 0.224045 BFGS: 29 17:25:40 -234.419670 0.277062 BFGS: 30 17:25:40 -234.443991 0.310779 BFGS: 31 17:25:40 -234.468724 0.333616 BFGS: 32 17:25:40 -234.494010 0.348938 BFGS: 33 17:25:40 -234.519796 0.358488 BFGS: 34 17:25:41 -234.545965 0.363251 BFGS: 35 17:25:41 -234.572384 0.363810 BFGS: 36 17:25:41 -234.598914 0.360495 BFGS: 37 17:25:41 -234.625418 0.353464 BFGS: 38 17:25:41 -234.651763 0.342739 BFGS: 39 17:25:41 -234.677819 0.328215 BFGS: 40 17:25:41 -234.703458 0.309648 BFGS: 41 17:25:41 -234.728550 0.286629 BFGS: 42 17:25:42 -234.752960 0.258504 BFGS: 43 17:25:42 -234.776546 0.224235 BFGS: 44 17:25:42 -234.799150 0.182069 BFGS: 45 17:25:42 -234.820595 0.148795 BFGS: 46 17:25:42 -234.838898 0.130209 BFGS: 47 17:25:42 -234.851180 0.104116 BFGS: 48 17:25:42 -234.859338 0.080765 BFGS: 49 17:25:43 -234.865191 0.073228 BFGS: 50 17:25:43 -234.867402 0.055089 BFGS: 51 17:25:43 -234.869097 0.049313 BFGS: 52 17:25:43 -234.870903 0.047474 BFGS: 53 17:25:43 -234.872901 0.043323 BFGS: 54 17:25:43 -234.874574 0.046913 BFGS: 55 17:25:43 -234.875690 0.037505 BFGS: 56 17:25:43 -234.876580 0.031119 BFGS: 57 17:25:43 -234.877680 0.044286 BFGS: 58 17:25:43 -234.879385 0.064068 BFGS: 59 17:25:43 -234.882290 0.085529 BFGS: 60 17:25:43 -234.887193 0.104009 BFGS: 61 17:25:43 -234.894470 0.114084 BFGS: 62 17:25:43 -234.902578 0.104479 BFGS: 63 17:25:43 -234.908557 0.078507 BFGS: 64 17:25:44 -234.912045 0.062271 BFGS: 65 17:25:44 -234.913816 0.030257 BFGS: 66 17:25:44 -234.914328 0.009373 BFGS: 67 17:25:44 -234.914419 0.005524 BFGS: 68 17:25:44 -234.914435 0.004204 BFGS: 69 17:25:45 -234.914444 0.003401 BFGS: 70 17:25:45 -234.914457 0.003625 BFGS: 71 17:25:45 -234.914473 0.004060 BFGS: 72 17:25:45 -234.914486 0.003719 BFGS: 73 17:25:46 -234.914492 0.004244 BFGS: 74 17:25:46 -234.914493 0.004333 BFGS: 75 17:25:46 -234.914494 0.004279 BFGS: 76 17:25:46 -234.914496 0.004162 BFGS: 77 17:25:47 -234.914500 0.003932 BFGS: 78 17:25:47 -234.914510 0.005050 BFGS: 79 17:25:47 -234.914532 0.007868 BFGS: 80 17:25:47 -234.914574 0.010273 BFGS: 81 17:25:48 -234.914630 0.009449 BFGS: 82 17:25:48 -234.914666 0.004695 BFGS: 83 17:25:48 -234.914675 0.000893 BFGS: 84 17:25:48 -234.914675 0.000058 BFGS: 85 17:25:48 -234.914675 0.000025 BFGS: 86 17:25:48 -234.914675 0.000012 BFGS: 87 17:25:49 -234.914675 0.000003 BFGS: 88 17:25:49 -234.914675 0.000001 BFGS: 89 17:25:49 -234.914675 0.000000 BFGS: 90 17:25:49 -234.914675 0.000000 BFGS: 91 17:25:49 -234.914675 0.000000 BFGS: 92 17:25:49 -234.914675 0.000000 Minimization converged after 92 steps. Maximum force component: 6.523807486846082e-09 eV/Angstrom Maximum stress component: 6.655245697962412e-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 4.75947139e-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 0.00000000e+00] [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 9.10562736e-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] [9.10553855e-11 6.25000000e-01 3.75000000e-01]] cellpar = Cell([[10.141337870254441, -6.016404719987303e-37, 2.6850628203034315e-40], [-4.2849404208311706e-36, 10.14133787025444, 8.604864232874597e-19], [2.1264903264195134e-38, 8.401054382524857e-19, 10.141337867950798]]) forces = [[-3.24542186e-09 3.59657005e-09 -4.22477535e-09] [ 3.24542186e-09 -3.59657005e-09 -4.22477535e-09] [-3.59657005e-09 -3.24542186e-09 -4.22477535e-09] [ 3.59657005e-09 3.24542186e-09 -4.22477535e-09] [ 3.24542186e-09 3.59657005e-09 4.22477535e-09] [-3.24542186e-09 -3.59657005e-09 4.22477535e-09] [ 3.59657005e-09 -3.24542186e-09 4.22477535e-09] [-3.59657005e-09 3.24542186e-09 4.22477535e-09] [ 1.19141730e-09 9.61280505e-10 1.34172070e-09] [-1.19141730e-09 -9.61280505e-10 1.34172070e-09] [-9.61280505e-10 1.19141730e-09 1.34172070e-09] [ 9.61280505e-10 -1.19141730e-09 1.34172070e-09] [-1.19141730e-09 9.61280505e-10 -1.34172070e-09] [ 1.19141730e-09 -9.61280505e-10 -1.34172070e-09] [ 9.61280505e-10 1.19141730e-09 -1.34172070e-09] [-9.61280505e-10 -1.19141730e-09 -1.34172070e-09] [-3.02530438e-09 -1.47757234e-09 6.52380749e-09] [ 3.02530438e-09 1.47757234e-09 6.52380749e-09] [ 1.47757234e-09 -3.02530438e-09 6.52380749e-09] [-1.47757234e-09 3.02530438e-09 6.52380749e-09] [ 3.02530438e-09 -1.47757234e-09 -6.52380749e-09] [-3.02530438e-09 1.47757234e-09 -6.52380749e-09] [-1.47757234e-09 -3.02530438e-09 -6.52380749e-09] [ 1.47757234e-09 3.02530438e-09 -6.52380749e-09] [ 1.63878081e-09 1.63878081e-09 1.31049462e-28] [-1.63878081e-09 -1.63878081e-09 -1.37049541e-28] [-1.63878081e-09 1.63878081e-09 1.35049514e-28] [ 1.63878081e-09 -1.63878081e-09 -1.35049514e-28] [-2.57409674e-09 2.69039010e-09 -2.88673599e-09] [ 2.57409674e-09 -2.69039010e-09 -2.88673599e-09] [-2.69039010e-09 -2.57409674e-09 -2.88673599e-09] [ 2.69039010e-09 2.57409674e-09 -2.88673599e-09] [ 2.57409674e-09 2.69039010e-09 2.88673599e-09] [-2.57409674e-09 -2.69039010e-09 2.88673599e-09] [ 2.69039010e-09 -2.57409674e-09 2.88673599e-09] [-2.69039010e-09 2.57409674e-09 2.88673599e-09]] stress = [ 2.04216463e-11 2.04216463e-11 -6.65524570e-11 -9.94280298e-30 -1.82371983e-49 1.24961088e-63] 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.