element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP48_55_gh3i_2i Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8898', '1.0021841', '0.85641772', '0.35075085', '0.34814755', '0.14964383', '0.14740738', '0.69286756', '0.8068333', '0.25114204', '0.95903906', '0.81776696', '0.21733479', '0.68330794', '0.54098269', '0.28159749', '0.8299476', '0.8793806', '0.31267557', '0.62125104', '0.67023085', '0.1873587'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.35075085 0.34814755 0. ] [0.14964383 0.14740738 0.5 ] [0.69286756 0.8068333 0.25114204] [0.95903906 0.81776696 0.21733479] [0.68330794 0.54098269 0.28159749] [0.8299476 0.8793806 0.31267557] [0.62125104 0.67023085 0.1873587 ]] spacegroup = 55 cell = [[9.8898, 0, 0], [0, 9.9114, 0], [0, 0, 8.4698]] ========================================= Step Time Energy fmax BFGS: 0 13:47:06 -320.868519 0.873307 BFGS: 1 13:47:06 -320.985298 0.653020 BFGS: 2 13:47:06 -321.171630 0.445728 BFGS: 3 13:47:06 -321.224724 0.280358 BFGS: 4 13:47:06 -321.263860 0.199002 BFGS: 5 13:47:06 -321.281339 0.172286 BFGS: 6 13:47:06 -321.320013 0.238810 BFGS: 7 13:47:06 -321.337882 0.152511 BFGS: 8 13:47:06 -321.347245 0.079039 BFGS: 9 13:47:06 -321.350374 0.081551 BFGS: 10 13:47:06 -321.352551 0.090574 BFGS: 11 13:47:06 -321.353563 0.089222 BFGS: 12 13:47:06 -321.354089 0.085122 BFGS: 13 13:47:06 -321.354870 0.077879 BFGS: 14 13:47:06 -321.356624 0.082514 BFGS: 15 13:47:06 -321.359966 0.124409 BFGS: 16 13:47:06 -321.364154 0.125732 BFGS: 17 13:47:06 -321.367754 0.074465 BFGS: 18 13:47:06 -321.369152 0.057695 BFGS: 19 13:47:06 -321.369882 0.050221 BFGS: 20 13:47:06 -321.370829 0.053976 BFGS: 21 13:47:06 -321.372354 0.075737 BFGS: 22 13:47:07 -321.374010 0.069339 BFGS: 23 13:47:07 -321.374991 0.037529 BFGS: 24 13:47:07 -321.375390 0.032605 BFGS: 25 13:47:07 -321.375719 0.032019 BFGS: 26 13:47:07 -321.376314 0.034308 BFGS: 27 13:47:07 -321.377171 0.043383 BFGS: 28 13:47:07 -321.378144 0.053757 BFGS: 29 13:47:07 -321.379113 0.056791 BFGS: 30 13:47:07 -321.380361 0.061720 BFGS: 31 13:47:07 -321.382414 0.084340 BFGS: 32 13:47:07 -321.385479 0.096277 BFGS: 33 13:47:07 -321.388442 0.068805 BFGS: 34 13:47:07 -321.389912 0.037745 BFGS: 35 13:47:07 -321.390477 0.029200 BFGS: 36 13:47:07 -321.390845 0.023864 BFGS: 37 13:47:07 -321.391156 0.022421 BFGS: 38 13:47:07 -321.391408 0.019682 BFGS: 39 13:47:07 -321.391605 0.015826 BFGS: 40 13:47:07 -321.391748 0.014130 BFGS: 41 13:47:07 -321.391872 0.012183 BFGS: 42 13:47:07 -321.391946 0.008739 BFGS: 43 13:47:07 -321.391988 0.007659 BFGS: 44 13:47:08 -321.392035 0.008117 BFGS: 45 13:47:08 -321.392091 0.010289 BFGS: 46 13:47:08 -321.392148 0.008564 BFGS: 47 13:47:08 -321.392172 0.006737 BFGS: 48 13:47:08 -321.392178 0.006961 BFGS: 49 13:47:08 -321.392180 0.006995 BFGS: 50 13:47:08 -321.392186 0.006937 BFGS: 51 13:47:08 -321.392198 0.006643 BFGS: 52 13:47:08 -321.392221 0.006153 BFGS: 53 13:47:08 -321.392252 0.005753 BFGS: 54 13:47:08 -321.392275 0.003581 BFGS: 55 13:47:08 -321.392285 0.003425 BFGS: 56 13:47:08 -321.392290 0.003177 BFGS: 57 13:47:09 -321.392298 0.003420 BFGS: 58 13:47:09 -321.392310 0.004153 BFGS: 59 13:47:09 -321.392323 0.003371 BFGS: 60 13:47:09 -321.392330 0.002124 BFGS: 61 13:47:09 -321.392333 0.001796 BFGS: 62 13:47:09 -321.392334 0.001298 BFGS: 63 13:47:09 -321.392335 0.000687 BFGS: 64 13:47:09 -321.392336 0.000389 BFGS: 65 13:47:09 -321.392336 0.000394 BFGS: 66 13:47:09 -321.392336 0.000413 BFGS: 67 13:47:09 -321.392336 0.000428 BFGS: 68 13:47:09 -321.392336 0.000441 BFGS: 69 13:47:09 -321.392337 0.000435 BFGS: 70 13:47:09 -321.392337 0.000509 BFGS: 71 13:47:10 -321.392338 0.000462 BFGS: 72 13:47:10 -321.392338 0.000218 BFGS: 73 13:47:10 -321.392338 0.000048 BFGS: 74 13:47:10 -321.392338 0.000048 BFGS: 75 13:47:10 -321.392338 0.000051 BFGS: 76 13:47:10 -321.392338 0.000052 BFGS: 77 13:47:10 -321.392338 0.000056 BFGS: 78 13:47:10 -321.392338 0.000061 BFGS: 79 13:47:10 -321.392338 0.000070 BFGS: 80 13:47:10 -321.392338 0.000084 BFGS: 81 13:47:10 -321.392338 0.000107 BFGS: 82 13:47:10 -321.392338 0.000147 BFGS: 83 13:47:10 -321.392338 0.000218 BFGS: 84 13:47:10 -321.392339 0.000373 BFGS: 85 13:47:10 -321.392342 0.000995 BFGS: 86 13:47:10 -321.392344 0.002920 BFGS: 87 13:47:10 -321.392351 0.003299 BFGS: 88 13:47:10 -321.392360 0.005307 BFGS: 89 13:47:10 -321.392370 0.003171 BFGS: 90 13:47:10 -321.392382 0.004770 BFGS: 91 13:47:10 -321.392393 0.006567 BFGS: 92 13:47:10 -321.392417 0.007932 BFGS: 93 13:47:10 -321.392462 0.008561 BFGS: 94 13:47:10 -321.392503 0.009982 BFGS: 95 13:47:10 -321.392564 0.011675 BFGS: 96 13:47:10 -321.392640 0.014774 BFGS: 97 13:47:10 -321.392735 0.018550 BFGS: 98 13:47:10 -321.392850 0.023078 BFGS: 99 13:47:10 -321.392991 0.028440 BFGS: 100 13:47:10 -321.393162 0.034600 BFGS: 101 13:47:10 -321.393372 0.041490 BFGS: 102 13:47:10 -321.393629 0.048996 BFGS: 103 13:47:10 -321.393944 0.057026 BFGS: 104 13:47:10 -321.394329 0.065484 BFGS: 105 13:47:10 -321.394801 0.074340 BFGS: 106 13:47:10 -321.395372 0.083488 BFGS: 107 13:47:11 -321.396089 0.093090 BFGS: 108 13:47:11 -321.396825 0.102701 BFGS: 109 13:47:11 -321.397992 0.114302 BFGS: 110 13:47:11 -321.398848 0.126442 BFGS: 111 13:47:11 -321.400106 0.138396 BFGS: 112 13:47:11 -321.401745 0.149067 BFGS: 113 13:47:11 -321.403928 0.157503 BFGS: 114 13:47:11 -321.406911 0.162902 BFGS: 115 13:47:11 -321.410965 0.162737 BFGS: 116 13:47:11 -321.416141 0.154410 BFGS: 117 13:47:11 -321.422497 0.134325 BFGS: 118 13:47:11 -321.428460 0.110002 BFGS: 119 13:47:11 -321.435746 0.063672 BFGS: 120 13:47:11 -321.437568 0.059697 BFGS: 121 13:47:11 -321.440316 0.065162 BFGS: 122 13:47:11 -321.441455 0.038354 BFGS: 123 13:47:11 -321.443368 0.053581 BFGS: 124 13:47:11 -321.445336 0.061360 BFGS: 125 13:47:11 -321.447244 0.068278 BFGS: 126 13:47:11 -321.449330 0.070793 BFGS: 127 13:47:11 -321.451308 0.066622 BFGS: 128 13:47:12 -321.453278 0.064051 BFGS: 129 13:47:12 -321.455158 0.059361 BFGS: 130 13:47:12 -321.456955 0.056414 BFGS: 131 13:47:12 -321.458695 0.052600 BFGS: 132 13:47:12 -321.460327 0.049986 BFGS: 133 13:47:12 -321.461908 0.046970 BFGS: 134 13:47:12 -321.463380 0.044779 BFGS: 135 13:47:12 -321.464799 0.042440 BFGS: 136 13:47:12 -321.466123 0.040552 BFGS: 137 13:47:12 -321.467369 0.038569 BFGS: 138 13:47:12 -321.468555 0.037103 BFGS: 139 13:47:12 -321.469584 0.035051 BFGS: 140 13:47:12 -321.470630 0.034101 BFGS: 141 13:47:12 -321.471524 0.032508 BFGS: 142 13:47:12 -321.472390 0.032331 BFGS: 143 13:47:12 -321.473159 0.032213 BFGS: 144 13:47:12 -321.473887 0.031724 BFGS: 145 13:47:12 -321.474537 0.030878 BFGS: 146 13:47:12 -321.475153 0.029630 BFGS: 147 13:47:12 -321.475704 0.028388 BFGS: 148 13:47:12 -321.476233 0.026334 BFGS: 149 13:47:12 -321.476709 0.024864 BFGS: 150 13:47:12 -321.477170 0.022340 BFGS: 151 13:47:12 -321.477598 0.020055 BFGS: 152 13:47:12 -321.478002 0.018561 BFGS: 153 13:47:13 -321.478408 0.015564 BFGS: 154 13:47:13 -321.478741 0.016217 BFGS: 155 13:47:13 -321.479108 0.012711 BFGS: 156 13:47:13 -321.479413 0.011950 BFGS: 157 13:47:13 -321.479721 0.010492 BFGS: 158 13:47:13 -321.479982 0.009326 BFGS: 159 13:47:13 -321.480208 0.007807 BFGS: 160 13:47:13 -321.480348 0.007832 BFGS: 161 13:47:13 -321.480384 0.008746 BFGS: 162 13:47:13 -321.480421 0.004556 BFGS: 163 13:47:13 -321.480457 0.004220 BFGS: 164 13:47:13 -321.480485 0.006754 BFGS: 165 13:47:13 -321.480517 0.009167 BFGS: 166 13:47:13 -321.480600 0.011972 BFGS: 167 13:47:13 -321.480755 0.013306 BFGS: 168 13:47:13 -321.480928 0.013683 BFGS: 169 13:47:13 -321.481058 0.012651 BFGS: 170 13:47:13 -321.481167 0.009379 BFGS: 171 13:47:13 -321.481226 0.004851 BFGS: 172 13:47:13 -321.481238 0.002747 BFGS: 173 13:47:13 -321.481245 0.001696 BFGS: 174 13:47:13 -321.481247 0.001220 BFGS: 175 13:47:14 -321.481248 0.000346 BFGS: 176 13:47:14 -321.481248 0.000234 BFGS: 177 13:47:14 -321.481248 0.000087 BFGS: 178 13:47:14 -321.481248 0.000051 BFGS: 179 13:47:14 -321.481248 0.000015 BFGS: 180 13:47:14 -321.481248 0.000011 BFGS: 181 13:47:14 -321.481248 0.000008 BFGS: 182 13:47:14 -321.481248 0.000004 BFGS: 183 13:47:14 -321.481248 0.000001 BFGS: 184 13:47:14 -321.481248 0.000000 BFGS: 185 13:47:14 -321.481248 0.000000 BFGS: 186 13:47:14 -321.481248 0.000000 BFGS: 187 13:47:14 -321.481248 0.000000 Minimization converged after 187 steps. Maximum force component: 5.0618748914654796e-09 eV/Angstrom Maximum stress component: 1.441223888191746e-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 = [[3.27660325e-01 2.97670882e-01 0.00000000e+00] [6.72339675e-01 7.02329118e-01 4.10519189e-35] [1.72339675e-01 7.97670882e-01 0.00000000e+00] [8.27660325e-01 2.02329118e-01 1.18855703e-34] [1.13097919e-01 9.63477170e-02 5.00000000e-01] [8.86902081e-01 9.03652283e-01 5.00000000e-01] [3.86902081e-01 5.96347717e-01 5.00000000e-01] [6.13097919e-01 4.03652283e-01 5.00000000e-01] [7.29890826e-01 7.69894951e-01 2.99124906e-01] [2.70109174e-01 2.30105049e-01 2.99124906e-01] [7.70109174e-01 2.69894951e-01 7.00875094e-01] [2.29890826e-01 7.30105049e-01 7.00875094e-01] [2.70109174e-01 2.30105049e-01 7.00875094e-01] [7.29890826e-01 7.69894951e-01 7.00875094e-01] [2.29890826e-01 7.30105049e-01 2.99124906e-01] [7.70109174e-01 2.69894951e-01 2.99124906e-01] [9.85292621e-01 8.13539593e-01 2.25992426e-01] [1.47073785e-02 1.86460407e-01 2.25992426e-01] [5.14707379e-01 3.13539593e-01 7.74007574e-01] [4.85292621e-01 6.86460407e-01 7.74007574e-01] [1.47073785e-02 1.86460407e-01 7.74007574e-01] [9.85292621e-01 8.13539593e-01 7.74007574e-01] [4.85292621e-01 6.86460407e-01 2.25992426e-01] [5.14707379e-01 3.13539593e-01 2.25992426e-01] [6.86414157e-01 5.15125683e-01 2.25992427e-01] [3.13585843e-01 4.84874317e-01 2.25992427e-01] [8.13585843e-01 1.51256830e-02 7.74007573e-01] [1.86414157e-01 9.84874317e-01 7.74007573e-01] [3.13585843e-01 4.84874317e-01 7.74007573e-01] [6.86414157e-01 5.15125683e-01 7.74007573e-01] [1.86414157e-01 9.84874317e-01 2.25992427e-01] [8.13585843e-01 1.51256830e-02 2.25992427e-01] [8.53288883e-01 8.75017319e-01 3.12591233e-01] [1.46711117e-01 1.24982681e-01 3.12591233e-01] [6.46711117e-01 3.75017319e-01 6.87408767e-01] [3.53288883e-01 6.24982681e-01 6.87408767e-01] [1.46711117e-01 1.24982681e-01 6.87408767e-01] [8.53288883e-01 8.75017319e-01 6.87408767e-01] [3.53288883e-01 6.24982681e-01 3.12591233e-01] [6.46711117e-01 3.75017319e-01 3.12591233e-01] [6.43616763e-01 6.68608030e-01 1.87285139e-01] [3.56383237e-01 3.31391970e-01 1.87285139e-01] [8.56383237e-01 1.68608030e-01 8.12714861e-01] [1.43616763e-01 8.31391970e-01 8.12714861e-01] [3.56383237e-01 3.31391970e-01 8.12714861e-01] [6.43616763e-01 6.68608030e-01 8.12714861e-01] [1.43616763e-01 8.31391970e-01 1.87285139e-01] [8.56383237e-01 1.68608030e-01 1.87285139e-01]] cellpar = Cell([[10.072279057739951, 7.954850943514678e-37, 0.0], [6.065016669133987e-36, 10.071584098461543, 0.0], [0.0, 0.0, 8.409510283329052]]) forces = [[-7.22694054e-10 -2.65977800e-09 0.00000000e+00] [ 7.22694054e-10 2.65977800e-09 0.00000000e+00] [ 7.22694054e-10 -2.65977800e-09 0.00000000e+00] [-7.22694054e-10 2.65977800e-09 0.00000000e+00] [ 2.56845345e-09 2.68771013e-09 0.00000000e+00] [-2.56845345e-09 -2.68771013e-09 0.00000000e+00] [-2.56845345e-09 2.68771013e-09 0.00000000e+00] [ 2.56845345e-09 -2.68771013e-09 0.00000000e+00] [-2.45196541e-09 -3.09646742e-09 2.31273260e-09] [ 2.45196541e-09 3.09646742e-09 2.31273260e-09] [ 2.45196541e-09 -3.09646742e-09 -2.31273260e-09] [-2.45196541e-09 3.09646742e-09 -2.31273260e-09] [ 2.45196541e-09 3.09646742e-09 -2.31273260e-09] [-2.45196541e-09 -3.09646742e-09 -2.31273260e-09] [-2.45196541e-09 3.09646742e-09 2.31273260e-09] [ 2.45196541e-09 -3.09646742e-09 2.31273260e-09] [ 1.28137564e-09 -4.72852154e-09 -5.06187489e-09] [-1.28137564e-09 4.72852154e-09 -5.06187489e-09] [-1.28137564e-09 -4.72852154e-09 5.06187489e-09] [ 1.28137564e-09 4.72852154e-09 5.06187489e-09] [-1.28137564e-09 4.72852154e-09 5.06187489e-09] [ 1.28137564e-09 -4.72852154e-09 5.06187489e-09] [ 1.28137564e-09 4.72852154e-09 -5.06187489e-09] [-1.28137564e-09 -4.72852154e-09 -5.06187489e-09] [-1.58020049e-09 -3.62320781e-10 -1.25323256e-09] [ 1.58020049e-09 3.62320781e-10 -1.25323256e-09] [ 1.58020049e-09 -3.62320781e-10 1.25323256e-09] [-1.58020049e-09 3.62320781e-10 1.25323256e-09] [ 1.58020049e-09 3.62320781e-10 1.25323256e-09] [-1.58020049e-09 -3.62320781e-10 1.25323256e-09] [-1.58020049e-09 3.62320781e-10 -1.25323256e-09] [ 1.58020049e-09 -3.62320781e-10 -1.25323256e-09] [-3.24670812e-09 7.80378529e-10 1.33556728e-10] [ 3.24670812e-09 -7.80378529e-10 1.33556728e-10] [ 3.24670812e-09 7.80378529e-10 -1.33556728e-10] [-3.24670812e-09 -7.80378529e-10 -1.33556728e-10] [ 3.24670812e-09 -7.80378529e-10 -1.33556728e-10] [-3.24670812e-09 7.80378529e-10 -1.33556728e-10] [-3.24670812e-09 -7.80378529e-10 1.33556728e-10] [ 3.24670812e-09 7.80378529e-10 1.33556728e-10] [ 3.76526851e-09 3.29574615e-09 -4.00979679e-09] [-3.76526851e-09 -3.29574615e-09 -4.00979679e-09] [-3.76526851e-09 3.29574615e-09 4.00979679e-09] [ 3.76526851e-09 -3.29574615e-09 4.00979679e-09] [-3.76526851e-09 -3.29574615e-09 4.00979679e-09] [ 3.76526851e-09 3.29574615e-09 4.00979679e-09] [ 3.76526851e-09 -3.29574615e-09 -4.00979679e-09] [-3.76526851e-09 3.29574615e-09 -4.00979679e-09]] stress = [ 9.91757006e-11 -1.57315936e-11 1.44122389e-10 0.00000000e+00 0.00000000e+00 3.11053356e-32] energy per atom = -6.697525994696368 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0