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 17:33:10 -179.319560 13.470859 BFGS: 1 17:33:11 -189.325592 13.410826 BFGS: 2 17:33:12 -197.379056 9.569143 BFGS: 3 17:33:12 -200.794309 4.443342 BFGS: 4 17:33:12 -202.516450 4.166422 BFGS: 5 17:33:12 -204.044192 3.831421 BFGS: 6 17:33:13 -205.382234 3.441293 BFGS: 7 17:33:13 -206.534253 3.005423 BFGS: 8 17:33:13 -207.504372 2.537195 BFGS: 9 17:33:13 -208.298898 2.052304 BFGS: 10 17:33:13 -208.927987 1.567634 BFGS: 11 17:33:14 -209.407260 1.283128 BFGS: 12 17:33:14 -207.866767 22.684058 BFGS: 13 17:33:14 -209.541314 1.135359 BFGS: 14 17:33:14 -209.632893 1.141835 BFGS: 15 17:33:15 -209.844592 1.155750 BFGS: 16 17:33:15 -210.005680 1.162979 BFGS: 17 17:33:15 -210.138745 1.164791 BFGS: 18 17:33:15 -210.228122 2.315635 BFGS: 19 17:33:16 -210.344526 2.031529 BFGS: 20 17:33:16 -210.454143 1.764640 BFGS: 21 17:33:16 -210.556400 1.527712 BFGS: 22 17:33:16 -210.652965 1.311628 BFGS: 23 17:33:17 -210.745033 1.118750 BFGS: 24 17:33:17 -210.833671 0.944492 BFGS: 25 17:33:17 -210.919681 0.892508 BFGS: 26 17:33:17 -211.003731 0.933604 BFGS: 27 17:33:18 -211.086312 0.970594 BFGS: 28 17:33:18 -211.167812 1.003759 BFGS: 29 17:33:18 -211.248512 1.033371 BFGS: 30 17:33:18 -211.328621 1.059651 BFGS: 31 17:33:19 -211.408287 1.082808 BFGS: 32 17:33:19 -211.487609 1.103024 BFGS: 33 17:33:19 -211.566653 1.120466 BFGS: 34 17:33:19 -211.645453 1.135284 BFGS: 35 17:33:19 -211.724023 1.147618 BFGS: 36 17:33:19 -211.802358 1.157594 BFGS: 37 17:33:20 -211.880441 1.165332 BFGS: 38 17:33:21 -211.958242 1.170943 BFGS: 39 17:33:21 -212.035724 1.174532 BFGS: 40 17:33:22 -212.112842 1.176197 BFGS: 41 17:33:22 -212.189546 1.176034 BFGS: 42 17:33:23 -212.265783 1.174130 BFGS: 43 17:33:23 -212.341496 1.170572 BFGS: 44 17:33:23 -212.416628 1.165441 BFGS: 45 17:33:23 -212.491118 1.158817 BFGS: 46 17:33:23 -212.564907 1.150774 BFGS: 47 17:33:24 -212.637934 1.141384 BFGS: 48 17:33:24 -212.710140 1.130717 BFGS: 49 17:33:24 -212.781465 1.118837 BFGS: 50 17:33:24 -212.851854 1.105809 BFGS: 51 17:33:24 -212.921249 1.091692 BFGS: 52 17:33:24 -212.989596 1.076544 BFGS: 53 17:33:24 -213.056843 1.060418 BFGS: 54 17:33:24 -213.122939 1.043368 BFGS: 55 17:33:24 -213.187836 1.025441 BFGS: 56 17:33:24 -213.251488 1.006684 BFGS: 57 17:33:24 -213.313851 0.987142 BFGS: 58 17:33:25 -213.374882 0.966856 BFGS: 59 17:33:25 -213.434543 0.945865 BFGS: 60 17:33:25 -213.492797 0.924206 BFGS: 61 17:33:25 -213.549607 0.901916 BFGS: 62 17:33:25 -213.604941 0.879025 BFGS: 63 17:33:25 -213.658768 0.855567 BFGS: 64 17:33:25 -213.711058 0.831570 BFGS: 65 17:33:25 -213.761786 0.807061 BFGS: 66 17:33:25 -213.810925 0.782068 BFGS: 67 17:33:25 -213.858453 0.756614 BFGS: 68 17:33:26 -213.904348 0.730723 BFGS: 69 17:33:26 -213.948591 0.704416 BFGS: 70 17:33:26 -213.991163 0.677715 BFGS: 71 17:33:26 -214.032050 0.650640 BFGS: 72 17:33:26 -214.071236 0.623207 BFGS: 73 17:33:26 -214.108708 0.595437 BFGS: 74 17:33:26 -214.144270 0.567371 BFGS: 75 17:33:26 -214.181230 0.810055 BFGS: 76 17:33:26 -214.221098 0.497354 BFGS: 77 17:33:26 -214.254903 0.461736 BFGS: 78 17:33:26 -214.286272 0.427647 BFGS: 79 17:33:26 -214.315141 0.391913 BFGS: 80 17:33:26 -214.341242 0.358318 BFGS: 81 17:33:26 -214.364995 0.341486 BFGS: 82 17:33:26 -214.385995 0.343062 BFGS: 83 17:33:27 -214.404764 0.342712 BFGS: 84 17:33:27 -214.420803 0.342305 BFGS: 85 17:33:27 -214.434735 0.339397 BFGS: 86 17:33:27 -214.446002 0.336874 BFGS: 87 17:33:27 -214.455315 0.330815 BFGS: 88 17:33:27 -214.462202 0.325426 BFGS: 89 17:33:27 -214.467479 0.314484 BFGS: 90 17:33:27 -214.469930 0.565848 BFGS: 91 17:33:28 -214.474872 0.292480 BFGS: 92 17:33:28 -214.479220 0.273556 BFGS: 93 17:33:28 -214.489571 0.227338 BFGS: 94 17:33:29 -214.498467 0.193630 BFGS: 95 17:33:29 -214.507074 0.215588 BFGS: 96 17:33:30 -214.515567 0.225248 BFGS: 97 17:33:30 -214.523877 0.224648 BFGS: 98 17:33:30 -214.531839 0.215213 BFGS: 99 17:33:31 -214.539268 0.197938 BFGS: 100 17:33:31 -214.545971 0.173392 BFGS: 101 17:33:31 -214.551767 0.141865 BFGS: 102 17:33:32 -214.556495 0.131445 BFGS: 103 17:33:32 -214.560035 0.143389 BFGS: 104 17:33:32 -214.562321 0.152214 BFGS: 105 17:33:32 -214.563661 0.149855 BFGS: 106 17:33:33 -214.566596 0.128655 BFGS: 107 17:33:33 -214.568616 0.097766 BFGS: 108 17:33:33 -214.570455 0.075150 BFGS: 109 17:33:33 -214.571662 0.039585 BFGS: 110 17:33:33 -214.571629 0.382793 BFGS: 111 17:33:34 -214.570736 0.141980 BFGS: 112 17:33:34 -214.572483 0.031182 BFGS: 113 17:33:34 -214.572513 0.031429 BFGS: 114 17:33:35 -214.572559 0.021712 BFGS: 115 17:33:35 -214.572576 0.012513 BFGS: 116 17:33:35 -214.572588 0.005445 BFGS: 117 17:33:35 -214.572590 0.005263 BFGS: 118 17:33:36 -214.572590 0.004983 BFGS: 119 17:33:36 -214.572592 0.004394 BFGS: 120 17:33:37 -214.572594 0.004087 BFGS: 121 17:33:37 -214.572574 0.069368 BFGS: 122 17:33:38 -214.572596 0.003217 BFGS: 123 17:33:38 -214.572596 0.003206 BFGS: 124 17:33:38 -214.572597 0.003101 BFGS: 125 17:33:38 -214.572597 0.002965 BFGS: 126 17:33:39 -214.572582 0.058315 BFGS: 127 17:33:39 -214.572597 0.002903 BFGS: 128 17:33:39 -214.572597 0.002851 BFGS: 129 17:33:39 -214.572597 0.015520 BFGS: 130 17:33:39 -214.572598 0.002768 BFGS: 131 17:33:39 -214.572598 0.002712 BFGS: 132 17:33:39 -214.572582 0.058424 BFGS: 133 17:33:39 -214.572598 0.002675 BFGS: 134 17:33:40 -214.572598 0.001289 BFGS: 135 17:33:40 -214.572598 0.001153 BFGS: 136 17:33:40 -214.572598 0.000070 BFGS: 137 17:33:40 -214.572598 0.000046 BFGS: 138 17:33:40 -214.572598 0.000009 BFGS: 139 17:33:40 -214.572598 0.000001 BFGS: 140 17:33:40 -214.572598 0.000000 BFGS: 141 17:33:40 -214.572598 0.000000 BFGS: 142 17:33:40 -214.572598 0.000000 BFGS: 143 17:33:40 -214.572598 0.000000 Minimization converged after 143 steps. Maximum force component: 9.397615916089635e-09 eV/Angstrom Maximum stress component: 8.661269273135002e-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 7.95239616e-52] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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([[10.940311111632338, 2.5469007394627422e-18, 7.484578352971443e-36], [-5.470155555816169, 9.47458734797876, 1.0954348827238098e-35], [5.222172412525767e-36, 7.664544165788791e-36, 5.041432775211066]]) 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] [ 9.80101850e-10 -5.65862067e-10 1.65707884e-30] [-1.88516238e-25 1.13172413e-09 -3.97698922e-30] [-9.80101850e-10 -5.65862067e-10 5.30265230e-30] [-9.80101850e-10 5.65862067e-10 -2.65132615e-30] [-1.59679122e-25 -1.13172413e-09 -2.65132615e-30] [ 9.80101850e-10 5.65862067e-10 -6.62831537e-30] [ 8.13857412e-09 -4.69880796e-09 -2.65132615e-30] [-4.00325552e-27 9.39761592e-09 6.62831537e-31] [-8.13857412e-09 -4.69880796e-09 -6.62831537e-31] [-8.13857412e-09 4.69880796e-09 -9.11393364e-31] [-8.23177357e-25 -9.39761592e-09 -1.32566307e-30] [ 8.13857412e-09 4.69880796e-09 -3.97698922e-30] [ 2.42182836e-09 -1.39824325e-09 8.28539421e-31] [ 3.78632988e-25 2.79648651e-09 -2.65132615e-30] [-2.42182836e-09 -1.39824325e-09 -6.62831537e-31] [-2.42182836e-09 1.39824325e-09 1.32566307e-30] [-9.58325739e-26 -2.79648651e-09 -4.33780896e-45] [ 2.42182836e-09 1.39824325e-09 3.31415769e-30] [-4.44908893e-10 1.79617240e-10 2.03790217e-10] [ 6.69013537e-11 -4.75111024e-10 2.03790217e-10] [ 3.78007540e-10 2.95493784e-10 2.03790217e-10] [-3.78007540e-10 2.95493784e-10 -2.03790217e-10] [ 4.44908893e-10 1.79617240e-10 -2.03790217e-10] [-6.69013537e-11 -4.75111024e-10 -2.03790217e-10] [ 4.44908893e-10 -1.79617240e-10 -2.03790217e-10] [-6.69013537e-11 4.75111024e-10 -2.03790217e-10] [-3.78007540e-10 -2.95493784e-10 -2.03790217e-10] [ 3.78007540e-10 -2.95493784e-10 2.03790217e-10] [-4.44908893e-10 -1.79617240e-10 2.03790217e-10] [ 6.69013537e-11 4.75111024e-10 2.03790217e-10]] stress = [-8.66126927e-11 -8.66126927e-11 2.04930320e-11 2.75254799e-33 4.76755296e-33 -3.85336327e-27] energy per atom = -5.960349940445446 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0