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 09:43:32 -24.843269 1.696430 BFGS: 1 09:43:32 -43.798731 2.471148 BFGS: 2 09:43:32 -44.311571 2.601419 BFGS: 3 09:43:32 -44.477825 2.689246 BFGS: 4 09:43:32 -44.558926 2.668778 BFGS: 5 09:43:32 -44.697586 2.615014 BFGS: 6 09:43:32 -44.841321 2.551859 BFGS: 7 09:43:32 -44.987659 2.483087 BFGS: 8 09:43:32 -45.135020 2.410593 BFGS: 9 09:43:32 -45.282345 2.335593 BFGS: 10 09:43:32 -45.428940 2.258962 BFGS: 11 09:43:32 -45.574386 2.181359 BFGS: 12 09:43:32 -45.718470 2.103296 BFGS: 13 09:43:32 -45.861118 2.025186 BFGS: 14 09:43:32 -46.002356 1.947375 BFGS: 15 09:43:32 -46.142270 1.870164 BFGS: 16 09:43:32 -46.280983 1.793822 BFGS: 17 09:43:32 -46.418640 1.718590 BFGS: 18 09:43:32 -46.555397 1.644692 BFGS: 19 09:43:32 -46.691409 1.572327 BFGS: 20 09:43:32 -46.826825 1.519850 BFGS: 21 09:43:32 -46.961782 1.529557 BFGS: 22 09:43:32 -47.096405 1.539616 BFGS: 23 09:43:32 -47.230799 1.550000 BFGS: 24 09:43:32 -47.365048 1.560675 BFGS: 25 09:43:32 -47.499215 1.571598 BFGS: 26 09:43:32 -47.633341 1.582720 BFGS: 27 09:43:32 -47.767441 1.593985 BFGS: 28 09:43:32 -47.901509 1.605328 BFGS: 29 09:43:32 -48.035514 1.616680 BFGS: 30 09:43:32 -48.169401 1.627963 BFGS: 31 09:43:32 -48.303093 1.639092 BFGS: 32 09:43:32 -48.436493 1.649980 BFGS: 33 09:43:32 -48.569481 1.660533 BFGS: 34 09:43:32 -48.701922 1.670653 BFGS: 35 09:43:32 -48.833665 1.680240 BFGS: 36 09:43:32 -48.964551 1.689190 BFGS: 37 09:43:32 -49.094412 1.697397 BFGS: 38 09:43:32 -49.223075 1.704755 BFGS: 39 09:43:32 -49.350145 1.711142 BFGS: 40 09:43:32 -49.473709 1.716371 BFGS: 41 09:43:32 -49.593649 1.720364 BFGS: 42 09:43:32 -49.709874 1.723057 BFGS: 43 09:43:32 -49.822320 1.724394 BFGS: 44 09:43:32 -49.930949 1.724326 BFGS: 45 09:43:32 -50.035745 1.722806 BFGS: 46 09:43:32 -50.136710 1.719793 BFGS: 47 09:43:32 -50.233864 1.715248 BFGS: 48 09:43:33 -50.327237 1.709130 BFGS: 49 09:43:33 -50.416868 1.701397 BFGS: 50 09:43:33 -50.502799 1.692004 BFGS: 51 09:43:33 -50.585071 1.680893 BFGS: 52 09:43:33 -50.663718 1.667991 BFGS: 53 09:43:33 -50.738745 1.653181 BFGS: 54 09:43:33 -50.810069 1.636242 BFGS: 55 09:43:33 -50.877154 1.616527 BFGS: 56 09:43:33 -50.941070 1.591831 BFGS: 57 09:43:33 -51.002751 1.567166 BFGS: 58 09:43:33 -51.062211 1.543357 BFGS: 59 09:43:33 -51.119707 1.519148 BFGS: 60 09:43:33 -51.175370 1.494069 BFGS: 61 09:43:33 -51.229290 1.467970 BFGS: 62 09:43:33 -51.281543 1.440803 BFGS: 63 09:43:33 -51.332202 1.412566 BFGS: 64 09:43:33 -51.381340 1.383273 BFGS: 65 09:43:33 -51.429029 1.352952 BFGS: 66 09:43:33 -51.475340 1.321636 BFGS: 67 09:43:33 -51.520344 1.289366 BFGS: 68 09:43:33 -51.564110 1.256185 BFGS: 69 09:43:33 -51.606708 1.222142 BFGS: 70 09:43:33 -51.648204 1.187288 BFGS: 71 09:43:33 -51.688663 1.151678 BFGS: 72 09:43:33 -51.728147 1.150570 BFGS: 73 09:43:33 -51.766714 1.176826 BFGS: 74 09:43:33 -51.804421 1.200066 BFGS: 75 09:43:33 -51.841319 1.220209 BFGS: 76 09:43:33 -51.877454 1.237178 BFGS: 77 09:43:33 -51.912871 1.250898 BFGS: 78 09:43:33 -51.947606 1.261299 BFGS: 79 09:43:33 -51.981691 1.268312 BFGS: 80 09:43:33 -52.015152 1.271873 BFGS: 81 09:43:33 -52.048009 1.271920 BFGS: 82 09:43:33 -52.080275 1.268394 BFGS: 83 09:43:33 -52.111958 1.261237 BFGS: 84 09:43:33 -52.143057 1.250392 BFGS: 85 09:43:33 -52.173565 1.235803 BFGS: 86 09:43:33 -52.203468 1.217408 BFGS: 87 09:43:33 -52.232743 1.195143 BFGS: 88 09:43:33 -52.261362 1.168934 BFGS: 89 09:43:33 -52.289287 1.138698 BFGS: 90 09:43:33 -52.316470 1.104333 BFGS: 91 09:43:33 -52.342856 1.065718 BFGS: 92 09:43:33 -52.368380 1.022699 BFGS: 93 09:43:33 -52.392965 0.975081 BFGS: 94 09:43:33 -52.416523 0.922608 BFGS: 95 09:43:33 -52.438950 0.864941 BFGS: 96 09:43:33 -52.460125 0.801616 BFGS: 97 09:43:33 -52.479906 0.731972 BFGS: 98 09:43:33 -52.498119 0.655031 BFGS: 99 09:43:33 -52.514550 0.569242 BFGS: 100 09:43:33 -52.528915 0.471876 BFGS: 101 09:43:33 -52.540804 0.357252 BFGS: 102 09:43:33 -52.549459 0.208462 BFGS: 103 09:43:33 -52.552616 0.113280 BFGS: 104 09:43:33 -52.555404 0.075928 BFGS: 105 09:43:33 -52.558626 0.047297 BFGS: 106 09:43:33 -52.560129 0.024461 BFGS: 107 09:43:33 -52.560396 0.008476 BFGS: 108 09:43:33 -52.560407 0.001157 BFGS: 109 09:43:33 -52.560408 0.000927 BFGS: 110 09:43:33 -52.560408 0.000788 BFGS: 111 09:43:33 -52.560408 0.000207 BFGS: 112 09:43:33 -52.560408 0.000058 BFGS: 113 09:43:33 -52.560408 0.000004 BFGS: 114 09:43:33 -52.560408 0.000000 BFGS: 115 09:43:33 -52.560408 0.000000 BFGS: 116 09:43:33 -52.560408 0.000000 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