element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_163_g3h_i Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3658', '0.41613968', '0.604288', '0.40137096', '0.80057512', '0.62764253', '0.1402553', '0.48117432'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.604288 0.395712 0.25 ] [0.40137096 0.59862904 0.25 ] [0.80057512 0.19942488 0.25 ] [0.8597447 0.48738723 0.48117432]] spacegroup = 163 cell = [[12.3658, 0, 0], [-6.1829, 10.709096938118, 0], [0, 0, 5.1459]] ========================================= Step Time Energy fmax BFGS: 0 23:37:08 -179.319560 13.4709 BFGS: 1 23:37:08 -189.325592 13.4108 BFGS: 2 23:37:08 -197.379056 9.5691 BFGS: 3 23:37:08 -200.794309 4.4433 BFGS: 4 23:37:08 -202.516450 4.1664 BFGS: 5 23:37:08 -204.044192 3.8314 BFGS: 6 23:37:08 -205.382234 3.4413 BFGS: 7 23:37:08 -206.534253 3.0054 BFGS: 8 23:37:08 -207.504372 2.5372 BFGS: 9 23:37:08 -208.298898 2.0523 BFGS: 10 23:37:09 -208.927987 1.5676 BFGS: 11 23:37:09 -209.407260 1.2831 BFGS: 12 23:37:09 -207.866767 22.6841 BFGS: 13 23:37:09 -209.541314 1.1354 BFGS: 14 23:37:09 -209.632893 1.1418 BFGS: 15 23:37:09 -209.844592 1.1558 BFGS: 16 23:37:09 -210.005680 1.1630 BFGS: 17 23:37:09 -210.138745 1.1648 BFGS: 18 23:37:09 -210.228122 2.3156 BFGS: 19 23:37:09 -210.344526 2.0315 BFGS: 20 23:37:09 -210.454143 1.7646 BFGS: 21 23:37:09 -210.556400 1.5277 BFGS: 22 23:37:09 -210.652965 1.3116 BFGS: 23 23:37:09 -210.745033 1.1187 BFGS: 24 23:37:09 -210.833671 0.9445 BFGS: 25 23:37:09 -210.919681 0.8925 BFGS: 26 23:37:09 -211.003731 0.9336 BFGS: 27 23:37:09 -211.086312 0.9706 BFGS: 28 23:37:09 -211.167812 1.0038 BFGS: 29 23:37:09 -211.248512 1.0334 BFGS: 30 23:37:09 -211.328621 1.0597 BFGS: 31 23:37:09 -211.408287 1.0828 BFGS: 32 23:37:09 -211.487609 1.1030 BFGS: 33 23:37:09 -211.566653 1.1205 BFGS: 34 23:37:09 -211.645453 1.1353 BFGS: 35 23:37:09 -211.724023 1.1476 BFGS: 36 23:37:09 -211.802358 1.1576 BFGS: 37 23:37:09 -211.880441 1.1653 BFGS: 38 23:37:09 -211.958242 1.1709 BFGS: 39 23:37:09 -212.035724 1.1745 BFGS: 40 23:37:09 -212.112842 1.1762 BFGS: 41 23:37:09 -212.189546 1.1760 BFGS: 42 23:37:09 -212.265783 1.1741 BFGS: 43 23:37:09 -212.341496 1.1706 BFGS: 44 23:37:09 -212.416628 1.1654 BFGS: 45 23:37:09 -212.491118 1.1588 BFGS: 46 23:37:09 -212.564907 1.1508 BFGS: 47 23:37:09 -212.637934 1.1414 BFGS: 48 23:37:09 -212.710140 1.1307 BFGS: 49 23:37:09 -212.781465 1.1188 BFGS: 50 23:37:09 -212.851854 1.1058 BFGS: 51 23:37:09 -212.921249 1.0917 BFGS: 52 23:37:09 -212.989596 1.0765 BFGS: 53 23:37:09 -213.056843 1.0604 BFGS: 54 23:37:09 -213.122939 1.0434 BFGS: 55 23:37:09 -213.187836 1.0254 BFGS: 56 23:37:09 -213.251488 1.0067 BFGS: 57 23:37:09 -213.313851 0.9871 BFGS: 58 23:37:09 -213.374882 0.9669 BFGS: 59 23:37:09 -213.434543 0.9459 BFGS: 60 23:37:09 -213.492797 0.9242 BFGS: 61 23:37:09 -213.549607 0.9019 BFGS: 62 23:37:09 -213.604941 0.8790 BFGS: 63 23:37:09 -213.658768 0.8556 BFGS: 64 23:37:09 -213.711058 0.8316 BFGS: 65 23:37:09 -213.761786 0.8071 BFGS: 66 23:37:09 -213.810925 0.7821 BFGS: 67 23:37:09 -213.858453 0.7566 BFGS: 68 23:37:09 -213.904348 0.7307 BFGS: 69 23:37:09 -213.948591 0.7044 BFGS: 70 23:37:09 -213.991163 0.6777 BFGS: 71 23:37:09 -214.032050 0.6506 BFGS: 72 23:37:09 -214.071236 0.6232 BFGS: 73 23:37:09 -214.108708 0.5954 BFGS: 74 23:37:09 -214.144270 0.5674 BFGS: 75 23:37:09 -214.181230 0.8101 BFGS: 76 23:37:09 -214.221098 0.4974 BFGS: 77 23:37:09 -214.254903 0.4617 BFGS: 78 23:37:09 -214.286272 0.4276 BFGS: 79 23:37:09 -214.315141 0.3919 BFGS: 80 23:37:09 -214.341242 0.3583 BFGS: 81 23:37:09 -214.364995 0.3415 BFGS: 82 23:37:09 -214.385995 0.3431 BFGS: 83 23:37:09 -214.404764 0.3427 BFGS: 84 23:37:09 -214.420803 0.3423 BFGS: 85 23:37:09 -214.434735 0.3394 BFGS: 86 23:37:09 -214.446002 0.3369 BFGS: 87 23:37:09 -214.455315 0.3308 BFGS: 88 23:37:09 -214.462202 0.3254 BFGS: 89 23:37:09 -214.467479 0.3145 BFGS: 90 23:37:09 -214.469930 0.5658 BFGS: 91 23:37:09 -214.474872 0.2925 BFGS: 92 23:37:09 -214.479220 0.2736 BFGS: 93 23:37:09 -214.489571 0.2273 BFGS: 94 23:37:09 -214.498467 0.1936 BFGS: 95 23:37:09 -214.507074 0.2156 BFGS: 96 23:37:09 -214.515567 0.2252 BFGS: 97 23:37:09 -214.523877 0.2246 BFGS: 98 23:37:09 -214.531839 0.2152 BFGS: 99 23:37:09 -214.539268 0.1979 BFGS: 100 23:37:09 -214.545971 0.1734 BFGS: 101 23:37:09 -214.551767 0.1419 BFGS: 102 23:37:09 -214.556495 0.1314 BFGS: 103 23:37:09 -214.560035 0.1434 BFGS: 104 23:37:09 -214.562321 0.1522 BFGS: 105 23:37:09 -214.563661 0.1499 BFGS: 106 23:37:09 -214.566596 0.1287 BFGS: 107 23:37:09 -214.568616 0.0978 BFGS: 108 23:37:09 -214.570455 0.0752 BFGS: 109 23:37:09 -214.571662 0.0396 BFGS: 110 23:37:09 -214.571629 0.3828 BFGS: 111 23:37:09 -214.570736 0.1420 BFGS: 112 23:37:09 -214.572483 0.0312 BFGS: 113 23:37:09 -214.572513 0.0314 BFGS: 114 23:37:09 -214.572559 0.0217 BFGS: 115 23:37:09 -214.572576 0.0125 BFGS: 116 23:37:09 -214.572588 0.0054 BFGS: 117 23:37:09 -214.572590 0.0053 BFGS: 118 23:37:09 -214.572590 0.0050 BFGS: 119 23:37:09 -214.572592 0.0044 BFGS: 120 23:37:09 -214.572594 0.0041 BFGS: 121 23:37:09 -214.572574 0.0694 BFGS: 122 23:37:09 -214.572596 0.0032 BFGS: 123 23:37:09 -214.572596 0.0032 BFGS: 124 23:37:09 -214.572597 0.0031 BFGS: 125 23:37:09 -214.572597 0.0030 BFGS: 126 23:37:09 -214.572582 0.0583 BFGS: 127 23:37:09 -214.572597 0.0029 BFGS: 128 23:37:09 -214.572597 0.0029 BFGS: 129 23:37:09 -214.572597 0.0155 BFGS: 130 23:37:09 -214.572598 0.0028 BFGS: 131 23:37:09 -214.572598 0.0027 BFGS: 132 23:37:09 -214.572582 0.0584 BFGS: 133 23:37:09 -214.572598 0.0027 BFGS: 134 23:37:09 -214.572598 0.0013 BFGS: 135 23:37:09 -214.572598 0.0012 BFGS: 136 23:37:09 -214.572598 0.0001 BFGS: 137 23:37:09 -214.572598 0.0000 BFGS: 138 23:37:09 -214.572598 0.0000 BFGS: 139 23:37:09 -214.572598 0.0000 BFGS: 140 23:37:09 -214.572598 0.0000 BFGS: 141 23:37:09 -214.572598 0.0000 BFGS: 142 23:37:09 -214.572598 0.0000 BFGS: 143 23:37:09 -214.572598 0.0000 Minimization converged after 143 steps. Maximum force component: 9.397583520878754e-09 eV/Angstrom Maximum stress component: 8.661668156769851e-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 = [[5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 4.24127795e-51] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.05753230e-01 3.94246770e-01 2.50000000e-01] [6.05753230e-01 2.11506459e-01 2.50000000e-01] [7.88493541e-01 3.94246770e-01 2.50000000e-01] [3.94246770e-01 6.05753230e-01 7.50000000e-01] [3.94246770e-01 7.88493541e-01 7.50000000e-01] [2.11506459e-01 6.05753230e-01 7.50000000e-01] [3.94269865e-01 6.05730135e-01 2.50000000e-01] [3.94269865e-01 7.88539731e-01 2.50000000e-01] [2.11460269e-01 6.05730135e-01 2.50000000e-01] [6.05730135e-01 3.94269865e-01 7.50000000e-01] [6.05730135e-01 2.11460269e-01 7.50000000e-01] [7.88539731e-01 3.94269865e-01 7.50000000e-01] [7.88484522e-01 2.11515478e-01 2.50000000e-01] [7.88484522e-01 5.76969045e-01 2.50000000e-01] [4.23030955e-01 2.11515478e-01 2.50000000e-01] [2.11515478e-01 7.88484522e-01 7.50000000e-01] [2.11515478e-01 4.23030955e-01 7.50000000e-01] [5.76969045e-01 7.88484522e-01 7.50000000e-01] [8.48919079e-01 5.06569332e-01 4.93749792e-01] [4.93430668e-01 3.42349747e-01 4.93749792e-01] [6.57650253e-01 1.51080921e-01 4.93749792e-01] [4.93430668e-01 1.51080921e-01 6.25020841e-03] [6.57650253e-01 5.06569332e-01 6.25020841e-03] [8.48919079e-01 3.42349747e-01 6.25020841e-03] [1.51080921e-01 4.93430668e-01 5.06250208e-01] [5.06569332e-01 6.57650253e-01 5.06250208e-01] [3.42349747e-01 8.48919079e-01 5.06250208e-01] [5.06569332e-01 8.48919079e-01 9.93749792e-01] [3.42349747e-01 4.93430668e-01 9.93749792e-01] [1.51080921e-01 6.57650253e-01 9.93749792e-01]] cellpar = Cell([[10.940311111632319, 2.6065361484201507e-17, -3.029227601970563e-36], [-5.470155555816159, 9.474587347978783, -1.3607734545023675e-34], [-2.744182845795304e-36, 2.266179247815428e-35, 5.041432775211064]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.80139264e-10 -5.65883668e-10 -9.94247306e-31] [ 2.71967691e-25 1.13176734e-09 -2.65132615e-30] [-9.80139264e-10 -5.65883668e-10 8.48926980e-45] [-9.80139264e-10 5.65883668e-10 9.94247306e-31] [ 3.82250390e-26 -1.13176734e-09 2.65132615e-30] [ 9.80139264e-10 5.65883668e-10 5.30265230e-30] [ 8.13854606e-09 -4.69879176e-09 -7.29114691e-30] [-1.52485189e-24 9.39758352e-09 -5.30265230e-30] [-8.13854606e-09 -4.69879176e-09 3.97698922e-30] [-8.13854606e-09 4.69879176e-09 -6.59833908e-44] [ 2.35203251e-24 -9.39758352e-09 -2.65132615e-30] [ 8.13854606e-09 4.69879176e-09 -7.04903026e-44] [ 2.42210920e-09 -1.39840540e-09 -1.65707884e-31] [-5.07239687e-25 2.79681079e-09 -4.06158773e-44] [-2.42210920e-09 -1.39840540e-09 2.09785887e-44] [-2.42210920e-09 1.39840540e-09 -1.96372886e-44] [ 5.07239687e-25 -2.79681079e-09 6.62831537e-31] [ 2.42210920e-09 1.39840540e-09 -4.97123653e-31] [-4.44856092e-10 1.79655899e-10 2.03828460e-10] [ 6.68414736e-11 -4.75084626e-10 2.03828460e-10] [ 3.78014619e-10 2.95428727e-10 2.03828460e-10] [-3.78014619e-10 2.95428727e-10 -2.03828460e-10] [ 4.44856092e-10 1.79655899e-10 -2.03828460e-10] [-6.68414736e-11 -4.75084626e-10 -2.03828460e-10] [ 4.44856092e-10 -1.79655899e-10 -2.03828460e-10] [-6.68414736e-11 4.75084626e-10 -2.03828460e-10] [-3.78014619e-10 -2.95428727e-10 -2.03828460e-10] [ 3.78014619e-10 -2.95428727e-10 2.03828460e-10] [-4.44856092e-10 -1.79655899e-10 2.03828460e-10] [ 6.68414736e-11 4.75084626e-10 2.03828460e-10]] stress = [-8.66166816e-11 -8.66166816e-11 2.04909228e-11 -1.37627399e-33 -7.21540680e-47 3.77844242e-26] energy per atom = -5.96034994044544 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0