element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:53:22 -24.843269 1.6964 BFGS: 1 16:53:22 -43.798731 2.4711 BFGS: 2 16:53:22 -44.311571 2.6014 BFGS: 3 16:53:22 -44.477825 2.6892 BFGS: 4 16:53:22 -44.558926 2.6688 BFGS: 5 16:53:22 -44.697586 2.6150 BFGS: 6 16:53:22 -44.841321 2.5519 BFGS: 7 16:53:22 -44.987659 2.4831 BFGS: 8 16:53:22 -45.135020 2.4106 BFGS: 9 16:53:22 -45.282345 2.3356 BFGS: 10 16:53:22 -45.428940 2.2590 BFGS: 11 16:53:22 -45.574386 2.1814 BFGS: 12 16:53:22 -45.718470 2.1033 BFGS: 13 16:53:22 -45.861118 2.0252 BFGS: 14 16:53:22 -46.002356 1.9474 BFGS: 15 16:53:22 -46.142270 1.8702 BFGS: 16 16:53:22 -46.280983 1.7938 BFGS: 17 16:53:22 -46.418640 1.7186 BFGS: 18 16:53:22 -46.555397 1.6447 BFGS: 19 16:53:22 -46.691409 1.5723 BFGS: 20 16:53:22 -46.826825 1.5198 BFGS: 21 16:53:22 -46.961782 1.5296 BFGS: 22 16:53:22 -47.096405 1.5396 BFGS: 23 16:53:22 -47.230799 1.5500 BFGS: 24 16:53:22 -47.365048 1.5607 BFGS: 25 16:53:22 -47.499215 1.5716 BFGS: 26 16:53:22 -47.633341 1.5827 BFGS: 27 16:53:22 -47.767441 1.5940 BFGS: 28 16:53:22 -47.901509 1.6053 BFGS: 29 16:53:22 -48.035514 1.6167 BFGS: 30 16:53:22 -48.169401 1.6280 BFGS: 31 16:53:22 -48.303093 1.6391 BFGS: 32 16:53:22 -48.436493 1.6500 BFGS: 33 16:53:22 -48.569481 1.6605 BFGS: 34 16:53:22 -48.701922 1.6707 BFGS: 35 16:53:22 -48.833665 1.6802 BFGS: 36 16:53:22 -48.964551 1.6892 BFGS: 37 16:53:22 -49.094412 1.6974 BFGS: 38 16:53:22 -49.223075 1.7048 BFGS: 39 16:53:22 -49.350145 1.7111 BFGS: 40 16:53:22 -49.473709 1.7164 BFGS: 41 16:53:22 -49.593649 1.7204 BFGS: 42 16:53:22 -49.709874 1.7231 BFGS: 43 16:53:22 -49.822320 1.7244 BFGS: 44 16:53:22 -49.930949 1.7243 BFGS: 45 16:53:22 -50.035745 1.7228 BFGS: 46 16:53:22 -50.136710 1.7198 BFGS: 47 16:53:22 -50.233864 1.7152 BFGS: 48 16:53:22 -50.327237 1.7091 BFGS: 49 16:53:22 -50.416868 1.7014 BFGS: 50 16:53:22 -50.502799 1.6920 BFGS: 51 16:53:22 -50.585071 1.6809 BFGS: 52 16:53:22 -50.663718 1.6680 BFGS: 53 16:53:22 -50.738745 1.6532 BFGS: 54 16:53:22 -50.810069 1.6362 BFGS: 55 16:53:22 -50.877154 1.6165 BFGS: 56 16:53:22 -50.941070 1.5918 BFGS: 57 16:53:22 -51.002751 1.5672 BFGS: 58 16:53:22 -51.062211 1.5434 BFGS: 59 16:53:22 -51.119707 1.5191 BFGS: 60 16:53:22 -51.175370 1.4941 BFGS: 61 16:53:22 -51.229290 1.4680 BFGS: 62 16:53:22 -51.281543 1.4408 BFGS: 63 16:53:22 -51.332202 1.4126 BFGS: 64 16:53:22 -51.381340 1.3833 BFGS: 65 16:53:22 -51.429029 1.3530 BFGS: 66 16:53:22 -51.475340 1.3216 BFGS: 67 16:53:22 -51.520344 1.2894 BFGS: 68 16:53:22 -51.564110 1.2562 BFGS: 69 16:53:22 -51.606708 1.2221 BFGS: 70 16:53:22 -51.648204 1.1873 BFGS: 71 16:53:22 -51.688663 1.1517 BFGS: 72 16:53:22 -51.728147 1.1506 BFGS: 73 16:53:22 -51.766714 1.1768 BFGS: 74 16:53:22 -51.804421 1.2001 BFGS: 75 16:53:22 -51.841319 1.2202 BFGS: 76 16:53:22 -51.877454 1.2372 BFGS: 77 16:53:22 -51.912871 1.2509 BFGS: 78 16:53:22 -51.947606 1.2613 BFGS: 79 16:53:22 -51.981691 1.2683 BFGS: 80 16:53:22 -52.015152 1.2719 BFGS: 81 16:53:22 -52.048009 1.2719 BFGS: 82 16:53:22 -52.080275 1.2684 BFGS: 83 16:53:22 -52.111958 1.2612 BFGS: 84 16:53:22 -52.143057 1.2504 BFGS: 85 16:53:22 -52.173565 1.2358 BFGS: 86 16:53:22 -52.203468 1.2174 BFGS: 87 16:53:22 -52.232743 1.1951 BFGS: 88 16:53:22 -52.261362 1.1689 BFGS: 89 16:53:22 -52.289287 1.1387 BFGS: 90 16:53:22 -52.316470 1.1043 BFGS: 91 16:53:22 -52.342856 1.0657 BFGS: 92 16:53:22 -52.368380 1.0227 BFGS: 93 16:53:22 -52.392965 0.9751 BFGS: 94 16:53:22 -52.416523 0.9226 BFGS: 95 16:53:22 -52.438950 0.8649 BFGS: 96 16:53:22 -52.460125 0.8016 BFGS: 97 16:53:22 -52.479906 0.7320 BFGS: 98 16:53:22 -52.498119 0.6550 BFGS: 99 16:53:22 -52.514550 0.5692 BFGS: 100 16:53:22 -52.528915 0.4719 BFGS: 101 16:53:22 -52.540804 0.3573 BFGS: 102 16:53:22 -52.549459 0.2085 BFGS: 103 16:53:22 -52.552616 0.1133 BFGS: 104 16:53:22 -52.555404 0.0759 BFGS: 105 16:53:22 -52.558626 0.0473 BFGS: 106 16:53:22 -52.560129 0.0245 BFGS: 107 16:53:22 -52.560396 0.0085 BFGS: 108 16:53:22 -52.560407 0.0012 BFGS: 109 16:53:22 -52.560408 0.0009 BFGS: 110 16:53:22 -52.560408 0.0008 BFGS: 111 16:53:22 -52.560408 0.0002 BFGS: 112 16:53:22 -52.560408 0.0001 BFGS: 113 16:53:22 -52.560408 0.0000 BFGS: 114 16:53:22 -52.560408 0.0000 BFGS: 115 16:53:22 -52.560408 0.0000 BFGS: 116 16:53:22 -52.560408 0.0000 Minimization converged after 116 steps. Maximum force component: 3.925029962506546e-10 eV/Angstrom Maximum stress component: 1.1041439772821201e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.17009098e-35 3.05579834e-01 9.49570470e-34] [0.00000000e+00 6.94420166e-01 4.55793826e-33] [1.18004229e-35 8.05579834e-01 5.00000000e-01] [0.00000000e+00 1.94420166e-01 5.00000000e-01] [5.00000000e-01 3.05579834e-01 5.00000000e-01] [5.00000000e-01 6.94420166e-01 5.00000000e-01] [5.00000000e-01 8.05579834e-01 0.00000000e+00] [5.00000000e-01 1.94420166e-01 5.69742282e-34] [1.67575956e-01 1.00000000e+00 0.00000000e+00] [8.32424044e-01 1.00000000e+00 2.43498426e-36] [1.67575956e-01 5.00000000e-01 5.00000000e-01] [8.32424044e-01 5.00000000e-01 5.00000000e-01] [6.67575956e-01 1.00000000e+00 5.00000000e-01] [3.32424044e-01 1.00000000e+00 5.00000000e-01] [6.67575956e-01 5.00000000e-01 3.79828188e-34] [3.32424044e-01 5.00000000e-01 3.79828188e-34]] cellpar = Cell([[6.88003894732936, -1.0250825860191701e-54, -1.5676115851990633e-37], [-6.266441563866985e-54, 9.303705984114428, -1.6806190927990665e-17], [6.478962927710039e-38, -8.695894997668635e-18, 4.056423414850426]]) forces = [[-4.70751368e-48 -6.54213840e-11 1.18173897e-28] [ 9.41502735e-48 6.54213840e-11 -1.18177022e-28] [ 4.40640838e-65 -6.54213840e-11 1.18177022e-28] [ 8.23814894e-48 6.54213840e-11 -1.18173897e-28] [-4.70751368e-48 -6.54213840e-11 1.18175460e-28] [ 9.41502735e-48 6.54213840e-11 -1.18177022e-28] [ 6.69418570e-62 -6.54213840e-11 1.18177022e-28] [ 8.23814894e-48 6.54213840e-11 -1.18173897e-28] [ 3.92502996e-10 -1.60777772e-49 7.49989183e-32] [-3.92502996e-10 -1.33981477e-49 6.24990986e-32] [ 3.92502996e-10 -5.84804809e-65 -8.94315060e-48] [-3.92502996e-10 -2.81361101e-49 1.31248107e-31] [ 3.92502996e-10 -2.00972215e-49 9.37486479e-32] [-3.92502996e-10 -1.87574067e-49 8.74987380e-32] [ 3.92502996e-10 -1.60777772e-49 7.49989183e-32] [-3.92502996e-10 -1.87574067e-49 8.74987380e-32]] stress = [-9.19755469e-12 1.04231966e-12 1.10414398e-11 -1.48737783e-88 -2.20829092e-34 -7.47874042e-66] energy per atom = -3.285025498255376 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0