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 13:54:29 -433.168991 1.832180 BFGS: 1 13:54:29 -433.973364 0.926117 BFGS: 2 13:54:29 -434.255374 0.541493 BFGS: 3 13:54:29 -434.289612 0.457162 BFGS: 4 13:54:29 -434.305139 0.394342 BFGS: 5 13:54:29 -434.314367 0.367646 BFGS: 6 13:54:29 -434.334300 0.326722 BFGS: 7 13:54:29 -434.355590 0.301235 BFGS: 8 13:54:29 -434.377793 0.284731 BFGS: 9 13:54:29 -434.401094 0.271423 BFGS: 10 13:54:29 -434.425051 0.259506 BFGS: 11 13:54:29 -434.449248 0.262125 BFGS: 12 13:54:29 -434.473348 0.259914 BFGS: 13 13:54:29 -434.497074 0.254714 BFGS: 14 13:54:29 -434.520207 0.247381 BFGS: 15 13:54:29 -434.542596 0.238820 BFGS: 16 13:54:29 -434.564167 0.229684 BFGS: 17 13:54:29 -434.584881 0.220299 BFGS: 18 13:54:30 -434.604748 0.210901 BFGS: 19 13:54:30 -434.623796 0.201612 BFGS: 20 13:54:30 -434.642122 0.192424 BFGS: 21 13:54:30 -434.659828 0.183475 BFGS: 22 13:54:30 -434.676947 0.174884 BFGS: 23 13:54:30 -434.693604 0.172506 BFGS: 24 13:54:30 -434.709905 0.187002 BFGS: 25 13:54:30 -434.725931 0.200466 BFGS: 26 13:54:30 -434.741750 0.213201 BFGS: 27 13:54:30 -434.757397 0.225529 BFGS: 28 13:54:31 -434.772939 0.237259 BFGS: 29 13:54:31 -434.788418 0.248535 BFGS: 30 13:54:31 -434.803881 0.259238 BFGS: 31 13:54:31 -434.819370 0.268894 BFGS: 32 13:54:31 -434.834887 0.277606 BFGS: 33 13:54:31 -434.850421 0.285556 BFGS: 34 13:54:31 -434.865943 0.293100 BFGS: 35 13:54:31 -434.881479 0.300245 BFGS: 36 13:54:31 -434.897042 0.307020 BFGS: 37 13:54:31 -434.912618 0.313579 BFGS: 38 13:54:31 -434.928256 0.319762 BFGS: 39 13:54:31 -434.943947 0.325443 BFGS: 40 13:54:31 -434.959678 0.330496 BFGS: 41 13:54:31 -434.975433 0.334877 BFGS: 42 13:54:31 -434.991180 0.338728 BFGS: 43 13:54:31 -435.006910 0.341871 BFGS: 44 13:54:32 -435.022624 0.344425 BFGS: 45 13:54:32 -435.038268 0.346527 BFGS: 46 13:54:32 -435.053756 0.348716 BFGS: 47 13:54:32 -435.069143 0.350942 BFGS: 48 13:54:32 -435.084424 0.353858 BFGS: 49 13:54:32 -435.099654 0.357098 BFGS: 50 13:54:32 -435.115062 0.359769 BFGS: 51 13:54:32 -435.130581 0.362007 BFGS: 52 13:54:32 -435.146178 0.363893 BFGS: 53 13:54:32 -435.161875 0.365226 BFGS: 54 13:54:32 -435.177627 0.366120 BFGS: 55 13:54:32 -435.193416 0.366496 BFGS: 56 13:54:32 -435.209239 0.366150 BFGS: 57 13:54:33 -435.224973 0.365433 BFGS: 58 13:54:33 -435.240620 0.364357 BFGS: 59 13:54:33 -435.256180 0.362906 BFGS: 60 13:54:33 -435.271653 0.361044 BFGS: 61 13:54:33 -435.287028 0.358789 BFGS: 62 13:54:33 -435.302284 0.356206 BFGS: 63 13:54:34 -435.317490 0.352854 BFGS: 64 13:54:34 -435.332573 0.348673 BFGS: 65 13:54:34 -435.347445 0.344136 BFGS: 66 13:54:34 -435.362125 0.339372 BFGS: 67 13:54:34 -435.376512 0.335525 BFGS: 68 13:54:34 -435.390775 0.331650 BFGS: 69 13:54:34 -435.404975 0.327236 BFGS: 70 13:54:34 -435.419097 0.322314 BFGS: 71 13:54:34 -435.433134 0.317176 BFGS: 72 13:54:35 -435.447137 0.311343 BFGS: 73 13:54:35 -435.461091 0.307731 BFGS: 74 13:54:35 -435.474971 0.308266 BFGS: 75 13:54:35 -435.488743 0.307994 BFGS: 76 13:54:35 -435.502432 0.306832 BFGS: 77 13:54:35 -435.516011 0.304987 BFGS: 78 13:54:35 -435.529376 0.301942 BFGS: 79 13:54:35 -435.542450 0.296500 BFGS: 80 13:54:35 -435.555452 0.290084 BFGS: 81 13:54:35 -435.568048 0.281530 BFGS: 82 13:54:36 -435.580228 0.270114 BFGS: 83 13:54:36 -435.592025 0.254760 BFGS: 84 13:54:36 -435.603580 0.233360 BFGS: 85 13:54:36 -435.615454 0.200085 BFGS: 86 13:54:36 -435.625756 0.165016 BFGS: 87 13:54:36 -435.639005 0.133427 BFGS: 88 13:54:36 -435.654326 0.152098 BFGS: 89 13:54:36 -435.670664 0.157662 BFGS: 90 13:54:36 -435.689140 0.151952 BFGS: 91 13:54:36 -435.711030 0.139117 BFGS: 92 13:54:36 -435.730904 0.146555 BFGS: 93 13:54:36 -435.745752 0.149874 BFGS: 94 13:54:37 -435.759087 0.150629 BFGS: 95 13:54:37 -435.771655 0.149930 BFGS: 96 13:54:37 -435.783694 0.148321 BFGS: 97 13:54:37 -435.795309 0.146085 BFGS: 98 13:54:37 -435.806552 0.143391 BFGS: 99 13:54:37 -435.817452 0.140480 BFGS: 100 13:54:37 -435.828037 0.137286 BFGS: 101 13:54:37 -435.838315 0.133655 BFGS: 102 13:54:37 -435.848264 0.129726 BFGS: 103 13:54:37 -435.857871 0.125572 BFGS: 104 13:54:37 -435.867127 0.121289 BFGS: 105 13:54:38 -435.876029 0.116938 BFGS: 106 13:54:38 -435.884591 0.112515 BFGS: 107 13:54:38 -435.892817 0.107886 BFGS: 108 13:54:38 -435.900725 0.102894 BFGS: 109 13:54:38 -435.908281 0.098046 BFGS: 110 13:54:38 -435.915501 0.093292 BFGS: 111 13:54:38 -435.922396 0.088597 BFGS: 112 13:54:38 -435.928973 0.083939 BFGS: 113 13:54:38 -435.935235 0.079283 BFGS: 114 13:54:38 -435.941183 0.074510 BFGS: 115 13:54:39 -435.946803 0.069791 BFGS: 116 13:54:39 -435.952057 0.065164 BFGS: 117 13:54:39 -435.956957 0.060329 BFGS: 118 13:54:39 -435.961503 0.055257 BFGS: 119 13:54:39 -435.965686 0.050161 BFGS: 120 13:54:39 -435.969503 0.045129 BFGS: 121 13:54:39 -435.972956 0.040018 BFGS: 122 13:54:39 -435.976034 0.035126 BFGS: 123 13:54:39 -435.978702 0.030260 BFGS: 124 13:54:39 -435.980954 0.025092 BFGS: 125 13:54:40 -435.982775 0.019587 BFGS: 126 13:54:40 -435.984168 0.013932 BFGS: 127 13:54:40 -435.985135 0.009008 BFGS: 128 13:54:40 -435.985681 0.005369 BFGS: 129 13:54:40 -435.985830 0.004200 BFGS: 130 13:54:40 -435.985833 0.004021 BFGS: 131 13:54:40 -435.985848 0.002641 BFGS: 132 13:54:40 -435.985851 0.001881 BFGS: 133 13:54:40 -435.985853 0.001391 BFGS: 134 13:54:40 -435.985854 0.001009 BFGS: 135 13:54:40 -435.985854 0.000439 BFGS: 136 13:54:40 -435.985855 0.000247 BFGS: 137 13:54:40 -435.985855 0.000120 BFGS: 138 13:54:40 -435.985855 0.000055 BFGS: 139 13:54:40 -435.985855 0.000027 BFGS: 140 13:54:40 -435.985855 0.000016 BFGS: 141 13:54:40 -435.985855 0.000008 BFGS: 142 13:54:40 -435.985855 0.000002 BFGS: 143 13:54:40 -435.985855 0.000001 BFGS: 144 13:54:41 -435.985855 0.000000 BFGS: 145 13:54:41 -435.985855 0.000000 BFGS: 146 13:54:41 -435.985855 0.000000 BFGS: 147 13:54:41 -435.985855 0.000000 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