element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_fij_j Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2332', '0.89951479', '0.71687036', '0.35495678', '0.27080158', '0.56980927', '0.82271627', '0.80791471', '0.43718971', '0.79500142', '0.68171618'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.71687036 0. 0. ] [0.35495678 0.35495678 0.27080158] [0.56980927 0.82271627 0.80791471] [0.43718971 0.79500142 0.68171618]] spacegroup = 121 cell = [[9.2332, 0, 0], [0, 9.2332, 0], [0, 0, 8.3054]] ========================================= Step Time Energy fmax BFGS: 0 18:08:16 -433.168991 1.8322 BFGS: 1 18:08:16 -433.973364 0.9261 BFGS: 2 18:08:16 -434.255374 0.5415 BFGS: 3 18:08:16 -434.289612 0.4572 BFGS: 4 18:08:16 -434.305139 0.3943 BFGS: 5 18:08:16 -434.314367 0.3676 BFGS: 6 18:08:16 -434.334300 0.3267 BFGS: 7 18:08:16 -434.355590 0.3012 BFGS: 8 18:08:16 -434.377793 0.2847 BFGS: 9 18:08:16 -434.401094 0.2714 BFGS: 10 18:08:16 -434.425051 0.2595 BFGS: 11 18:08:16 -434.449248 0.2621 BFGS: 12 18:08:16 -434.473348 0.2599 BFGS: 13 18:08:16 -434.497074 0.2547 BFGS: 14 18:08:16 -434.520207 0.2474 BFGS: 15 18:08:16 -434.542596 0.2388 BFGS: 16 18:08:16 -434.564167 0.2297 BFGS: 17 18:08:16 -434.584881 0.2203 BFGS: 18 18:08:16 -434.604748 0.2109 BFGS: 19 18:08:16 -434.623796 0.2016 BFGS: 20 18:08:16 -434.642122 0.1924 BFGS: 21 18:08:16 -434.659828 0.1835 BFGS: 22 18:08:16 -434.676947 0.1749 BFGS: 23 18:08:16 -434.693604 0.1725 BFGS: 24 18:08:16 -434.709905 0.1870 BFGS: 25 18:08:16 -434.725931 0.2005 BFGS: 26 18:08:16 -434.741750 0.2132 BFGS: 27 18:08:16 -434.757397 0.2255 BFGS: 28 18:08:16 -434.772939 0.2373 BFGS: 29 18:08:16 -434.788418 0.2485 BFGS: 30 18:08:16 -434.803881 0.2592 BFGS: 31 18:08:17 -434.819370 0.2689 BFGS: 32 18:08:17 -434.834887 0.2776 BFGS: 33 18:08:17 -434.850421 0.2856 BFGS: 34 18:08:17 -434.865943 0.2931 BFGS: 35 18:08:17 -434.881479 0.3002 BFGS: 36 18:08:17 -434.897042 0.3070 BFGS: 37 18:08:17 -434.912618 0.3136 BFGS: 38 18:08:17 -434.928256 0.3198 BFGS: 39 18:08:17 -434.943947 0.3254 BFGS: 40 18:08:17 -434.959678 0.3305 BFGS: 41 18:08:17 -434.975433 0.3349 BFGS: 42 18:08:17 -434.991180 0.3387 BFGS: 43 18:08:17 -435.006910 0.3419 BFGS: 44 18:08:17 -435.022624 0.3444 BFGS: 45 18:08:17 -435.038268 0.3465 BFGS: 46 18:08:17 -435.053756 0.3487 BFGS: 47 18:08:17 -435.069143 0.3509 BFGS: 48 18:08:17 -435.084424 0.3539 BFGS: 49 18:08:17 -435.099654 0.3571 BFGS: 50 18:08:17 -435.115062 0.3598 BFGS: 51 18:08:17 -435.130581 0.3620 BFGS: 52 18:08:17 -435.146178 0.3639 BFGS: 53 18:08:17 -435.161875 0.3652 BFGS: 54 18:08:17 -435.177627 0.3661 BFGS: 55 18:08:17 -435.193416 0.3665 BFGS: 56 18:08:17 -435.209239 0.3661 BFGS: 57 18:08:17 -435.224973 0.3654 BFGS: 58 18:08:17 -435.240620 0.3644 BFGS: 59 18:08:17 -435.256180 0.3629 BFGS: 60 18:08:17 -435.271653 0.3610 BFGS: 61 18:08:17 -435.287028 0.3588 BFGS: 62 18:08:17 -435.302284 0.3562 BFGS: 63 18:08:17 -435.317490 0.3529 BFGS: 64 18:08:17 -435.332573 0.3487 BFGS: 65 18:08:17 -435.347445 0.3441 BFGS: 66 18:08:17 -435.362125 0.3394 BFGS: 67 18:08:17 -435.376512 0.3355 BFGS: 68 18:08:17 -435.390775 0.3317 BFGS: 69 18:08:17 -435.404975 0.3272 BFGS: 70 18:08:17 -435.419097 0.3223 BFGS: 71 18:08:17 -435.433134 0.3172 BFGS: 72 18:08:17 -435.447137 0.3113 BFGS: 73 18:08:17 -435.461091 0.3077 BFGS: 74 18:08:17 -435.474971 0.3083 BFGS: 75 18:08:17 -435.488743 0.3080 BFGS: 76 18:08:17 -435.502432 0.3068 BFGS: 77 18:08:17 -435.516011 0.3050 BFGS: 78 18:08:17 -435.529376 0.3019 BFGS: 79 18:08:17 -435.542450 0.2965 BFGS: 80 18:08:17 -435.555452 0.2901 BFGS: 81 18:08:17 -435.568048 0.2815 BFGS: 82 18:08:17 -435.580228 0.2701 BFGS: 83 18:08:17 -435.592025 0.2548 BFGS: 84 18:08:17 -435.603580 0.2334 BFGS: 85 18:08:17 -435.615454 0.2001 BFGS: 86 18:08:17 -435.625756 0.1650 BFGS: 87 18:08:17 -435.639005 0.1334 BFGS: 88 18:08:17 -435.654326 0.1521 BFGS: 89 18:08:17 -435.670664 0.1577 BFGS: 90 18:08:17 -435.689140 0.1520 BFGS: 91 18:08:17 -435.711030 0.1391 BFGS: 92 18:08:17 -435.730904 0.1466 BFGS: 93 18:08:17 -435.745752 0.1499 BFGS: 94 18:08:17 -435.759087 0.1506 BFGS: 95 18:08:17 -435.771655 0.1499 BFGS: 96 18:08:17 -435.783694 0.1483 BFGS: 97 18:08:17 -435.795309 0.1461 BFGS: 98 18:08:18 -435.806552 0.1434 BFGS: 99 18:08:18 -435.817452 0.1405 BFGS: 100 18:08:18 -435.828037 0.1373 BFGS: 101 18:08:18 -435.838315 0.1337 BFGS: 102 18:08:18 -435.848264 0.1297 BFGS: 103 18:08:18 -435.857871 0.1256 BFGS: 104 18:08:18 -435.867127 0.1213 BFGS: 105 18:08:18 -435.876029 0.1169 BFGS: 106 18:08:18 -435.884591 0.1125 BFGS: 107 18:08:18 -435.892817 0.1079 BFGS: 108 18:08:18 -435.900725 0.1029 BFGS: 109 18:08:18 -435.908281 0.0980 BFGS: 110 18:08:18 -435.915501 0.0933 BFGS: 111 18:08:18 -435.922396 0.0886 BFGS: 112 18:08:18 -435.928973 0.0839 BFGS: 113 18:08:18 -435.935235 0.0793 BFGS: 114 18:08:18 -435.941183 0.0745 BFGS: 115 18:08:18 -435.946803 0.0698 BFGS: 116 18:08:18 -435.952057 0.0652 BFGS: 117 18:08:18 -435.956957 0.0603 BFGS: 118 18:08:18 -435.961503 0.0553 BFGS: 119 18:08:18 -435.965686 0.0502 BFGS: 120 18:08:18 -435.969503 0.0451 BFGS: 121 18:08:18 -435.972956 0.0400 BFGS: 122 18:08:18 -435.976034 0.0351 BFGS: 123 18:08:18 -435.978702 0.0303 BFGS: 124 18:08:18 -435.980954 0.0251 BFGS: 125 18:08:18 -435.982775 0.0196 BFGS: 126 18:08:18 -435.984168 0.0139 BFGS: 127 18:08:18 -435.985135 0.0090 BFGS: 128 18:08:18 -435.985681 0.0054 BFGS: 129 18:08:18 -435.985830 0.0042 BFGS: 130 18:08:18 -435.985833 0.0040 BFGS: 131 18:08:18 -435.985848 0.0026 BFGS: 132 18:08:18 -435.985851 0.0019 BFGS: 133 18:08:18 -435.985853 0.0014 BFGS: 134 18:08:18 -435.985854 0.0010 BFGS: 135 18:08:18 -435.985854 0.0004 BFGS: 136 18:08:18 -435.985855 0.0002 BFGS: 137 18:08:18 -435.985855 0.0001 BFGS: 138 18:08:18 -435.985855 0.0001 BFGS: 139 18:08:18 -435.985855 0.0000 BFGS: 140 18:08:18 -435.985855 0.0000 BFGS: 141 18:08:18 -435.985855 0.0000 BFGS: 142 18:08:18 -435.985855 0.0000 BFGS: 143 18:08:18 -435.985855 0.0000 BFGS: 144 18:08:18 -435.985855 0.0000 BFGS: 145 18:08:18 -435.985855 0.0000 BFGS: 146 18:08:18 -435.985855 0.0000 BFGS: 147 18:08:18 -435.985855 0.0000 Minimization converged after 147 steps. Maximum force component: 7.2572861499605975e-09 eV/Angstrom Maximum stress component: 2.1839773957685729e-10 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.63998033e-01 7.70582539e-33 0.00000000e+00] [2.36001967e-01 7.71151955e-33 0.00000000e+00] [1.00000000e+00 2.36001967e-01 1.30179288e-32] [1.00000000e+00 7.63998033e-01 3.80239704e-33] [2.63998033e-01 5.00000000e-01 5.00000000e-01] [7.36001967e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.36001967e-01 5.00000000e-01] [5.00000000e-01 2.63998033e-01 5.00000000e-01] [3.55337233e-01 3.55337233e-01 2.14156896e-01] [6.44662767e-01 6.44662767e-01 2.14156896e-01] [3.55337233e-01 6.44662767e-01 7.85843104e-01] [6.44662767e-01 3.55337233e-01 7.85843104e-01] [8.55337233e-01 8.55337233e-01 7.14156896e-01] [1.44662767e-01 1.44662767e-01 7.14156896e-01] [8.55337233e-01 1.44662767e-01 2.85843104e-01] [1.44662767e-01 8.55337233e-01 2.85843104e-01] [5.82581917e-01 8.33541352e-01 8.18111213e-01] [4.17418083e-01 1.66458648e-01 8.18111213e-01] [8.33541352e-01 4.17418083e-01 1.81888787e-01] [1.66458648e-01 5.82581917e-01 1.81888787e-01] [4.17418083e-01 8.33541352e-01 1.81888787e-01] [5.82581917e-01 1.66458648e-01 1.81888787e-01] [1.66458648e-01 4.17418083e-01 8.18111213e-01] [8.33541352e-01 5.82581917e-01 8.18111213e-01] [8.25819169e-02 3.33541352e-01 3.18111213e-01] [9.17418083e-01 6.66458648e-01 3.18111213e-01] [3.33541352e-01 9.17418083e-01 6.81888787e-01] [6.66458648e-01 8.25819169e-02 6.81888787e-01] [9.17418083e-01 3.33541352e-01 6.81888787e-01] [8.25819169e-02 6.66458648e-01 6.81888787e-01] [6.66458648e-01 9.17418083e-01 3.18111213e-01] [3.33541352e-01 8.25819169e-02 3.18111213e-01] [4.43980631e-01 7.80349081e-01 7.01184840e-01] [5.56019369e-01 2.19650919e-01 7.01184840e-01] [7.80349081e-01 5.56019369e-01 2.98815160e-01] [2.19650919e-01 4.43980631e-01 2.98815160e-01] [5.56019369e-01 7.80349081e-01 2.98815160e-01] [4.43980631e-01 2.19650919e-01 2.98815160e-01] [2.19650919e-01 5.56019369e-01 7.01184840e-01] [7.80349081e-01 4.43980631e-01 7.01184840e-01] [9.43980631e-01 2.80349081e-01 2.01184840e-01] [5.60193694e-02 7.19650919e-01 2.01184840e-01] [2.80349081e-01 5.60193694e-02 7.98815160e-01] [7.19650919e-01 9.43980631e-01 7.98815160e-01] [5.60193694e-02 2.80349081e-01 7.98815160e-01] [9.43980631e-01 7.19650919e-01 7.98815160e-01] [7.19650919e-01 5.60193694e-02 2.01184840e-01] [2.80349081e-01 9.43980631e-01 2.01184840e-01]] cellpar = Cell([[9.116798819327629, -2.5591542973082447e-36, 4.326320851688236e-36], [2.7573719590683098e-37, 9.116798819327625, 6.3991281085931065e-18], [-8.335141953843815e-35, 5.195884500160438e-18, 7.2936600022967655]]) forces = [[ 2.12840136e-09 -5.99507754e-46 -2.87684162e-30] [-2.12840136e-09 5.97458339e-46 -1.01001978e-45] [ 4.49492886e-31 -2.12840136e-09 -1.49393589e-27] [-1.79797154e-30 2.12840136e-09 1.49393589e-27] [ 2.12840136e-09 -5.99507754e-46 -2.87684162e-30] [-2.12840136e-09 5.98483046e-46 1.43842081e-30] [-6.43734093e-47 -2.12840136e-09 -1.49321668e-27] [-1.79797154e-30 2.12840136e-09 1.49393589e-27] [ 3.08029807e-10 3.08029807e-10 8.05763906e-10] [-3.08029807e-10 -3.08029807e-10 8.05763906e-10] [ 3.08029807e-10 -3.08029807e-10 -8.05763906e-10] [-3.08029807e-10 3.08029807e-10 -8.05763906e-10] [ 3.08029807e-10 3.08029807e-10 8.05763906e-10] [-3.08029807e-10 -3.08029807e-10 8.05763906e-10] [ 3.08029807e-10 -3.08029807e-10 -8.05763906e-10] [-3.08029807e-10 3.08029807e-10 -8.05763906e-10] [ 2.28643547e-09 2.28353980e-09 8.86903922e-10] [-2.28643547e-09 -2.28353980e-09 8.86903922e-10] [ 2.28353980e-09 -2.28643547e-09 -8.86903922e-10] [-2.28353980e-09 2.28643547e-09 -8.86903922e-10] [-2.28643547e-09 2.28353980e-09 -8.86903922e-10] [ 2.28643547e-09 -2.28353980e-09 -8.86903922e-10] [-2.28353980e-09 -2.28643547e-09 8.86903922e-10] [ 2.28353980e-09 2.28643547e-09 8.86903922e-10] [ 2.28643547e-09 2.28353980e-09 8.86903922e-10] [-2.28643547e-09 -2.28353980e-09 8.86903922e-10] [ 2.28353980e-09 -2.28643547e-09 -8.86903922e-10] [-2.28353980e-09 2.28643547e-09 -8.86903922e-10] [-2.28643547e-09 2.28353980e-09 -8.86903922e-10] [ 2.28643547e-09 -2.28353980e-09 -8.86903922e-10] [-2.28353980e-09 -2.28643547e-09 8.86903922e-10] [ 2.28353980e-09 2.28643547e-09 8.86903922e-10] [-5.41728255e-09 4.73333039e-10 -7.25728615e-09] [ 5.41728255e-09 -4.73333039e-10 -7.25728615e-09] [ 4.73333039e-10 5.41728255e-09 7.25728615e-09] [-4.73333039e-10 -5.41728255e-09 7.25728615e-09] [ 5.41728255e-09 4.73333039e-10 7.25728615e-09] [-5.41728255e-09 -4.73333039e-10 7.25728615e-09] [-4.73333039e-10 5.41728255e-09 -7.25728615e-09] [ 4.73333039e-10 -5.41728255e-09 -7.25728615e-09] [-5.41728255e-09 4.73333039e-10 -7.25728615e-09] [ 5.41728255e-09 -4.73333039e-10 -7.25728615e-09] [ 4.73333039e-10 5.41728255e-09 7.25728615e-09] [-4.73333039e-10 -5.41728255e-09 7.25728615e-09] [ 5.41728255e-09 4.73333039e-10 7.25728615e-09] [-5.41728255e-09 -4.73333039e-10 7.25728615e-09] [-4.73333039e-10 5.41728255e-09 -7.25728615e-09] [ 4.73333039e-10 -5.41728255e-09 -7.25728615e-09]] stress = [ 2.18397740e-10 2.18397740e-10 1.26898900e-10 -1.66382411e-26 -5.93174608e-33 -9.22106232e-49] energy per atom = -9.083038637441957 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0