element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_177_jk2l_n Parameter names: ['a', 'c/a', 'x1', '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: ['12.865', '0.3025651', '0.70410438', '0.59847704', '0.55929149', '0.77813309', '0.094857259', '0.66576469', '0.84538633'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.70410438 0. 0. ] [0.59847704 0. 0.5 ] [0.55929149 0.44070851 0. ] [0.77813309 0.22186691 0. ] [0.09485726 0.66576469 0.84538633]] spacegroup = 177 cell = [[12.865, 0, 0], [-6.4325, 11.141416819687, 0], [0, 0, 3.8925]] ========================================= Step Time Energy fmax BFGS: 0 11:25:01 -285.935805 1.9292 BFGS: 1 11:25:01 -286.549081 1.0057 BFGS: 2 11:25:02 -286.707752 0.6379 BFGS: 3 11:25:02 -286.722511 0.6367 BFGS: 4 11:25:02 -286.776769 0.6284 BFGS: 5 11:25:02 -286.814923 0.6134 BFGS: 6 11:25:02 -286.847245 0.5933 BFGS: 7 11:25:02 -286.877020 0.5710 BFGS: 8 11:25:02 -286.905621 0.5486 BFGS: 9 11:25:02 -286.933726 0.5268 BFGS: 10 11:25:02 -286.961687 0.5066 BFGS: 11 11:25:02 -286.989604 0.4886 BFGS: 12 11:25:02 -287.017425 0.4708 BFGS: 13 11:25:02 -287.045142 0.4548 BFGS: 14 11:25:02 -287.072680 0.4405 BFGS: 15 11:25:02 -287.099902 0.4271 BFGS: 16 11:25:03 -287.126664 0.4144 BFGS: 17 11:25:03 -287.152810 0.4023 BFGS: 18 11:25:03 -287.178221 0.3906 BFGS: 19 11:25:03 -287.202799 0.3794 BFGS: 20 11:25:03 -287.226446 0.3687 BFGS: 21 11:25:03 -287.249093 0.3589 BFGS: 22 11:25:03 -287.270623 0.3496 BFGS: 23 11:25:04 -287.291021 0.3407 BFGS: 24 11:25:04 -287.310287 0.3322 BFGS: 25 11:25:04 -287.328415 0.3239 BFGS: 26 11:25:04 -287.345417 0.3155 BFGS: 27 11:25:05 -287.361333 0.3075 BFGS: 28 11:25:05 -287.376196 0.2999 BFGS: 29 11:25:05 -287.390053 0.2926 BFGS: 30 11:25:05 -287.402963 0.2857 BFGS: 31 11:25:05 -287.414991 0.2792 BFGS: 32 11:25:05 -287.426188 0.2722 BFGS: 33 11:25:05 -287.436582 0.2645 BFGS: 34 11:25:06 -287.446239 0.2571 BFGS: 35 11:25:06 -287.455211 0.2500 BFGS: 36 11:25:06 -287.463554 0.2433 BFGS: 37 11:25:06 -287.471323 0.2368 BFGS: 38 11:25:07 -287.478587 0.2307 BFGS: 39 11:25:07 -287.485396 0.2248 BFGS: 40 11:25:07 -287.491778 0.2186 BFGS: 41 11:25:08 -287.497781 0.2127 BFGS: 42 11:25:08 -287.503450 0.2071 BFGS: 43 11:25:08 -287.508825 0.2082 BFGS: 44 11:25:08 -287.513941 0.2102 BFGS: 45 11:25:08 -287.518836 0.2114 BFGS: 46 11:25:08 -287.523547 0.2119 BFGS: 47 11:25:09 -287.528125 0.2117 BFGS: 48 11:25:09 -287.532563 0.2112 BFGS: 49 11:25:09 -287.536864 0.2104 BFGS: 50 11:25:09 -287.541048 0.2090 BFGS: 51 11:25:09 -287.545123 0.2073 BFGS: 52 11:25:09 -287.549093 0.2052 BFGS: 53 11:25:10 -287.552970 0.2024 BFGS: 54 11:25:10 -287.556752 0.1993 BFGS: 55 11:25:10 -287.560444 0.1956 BFGS: 56 11:25:10 -287.564044 0.1918 BFGS: 57 11:25:11 -287.567550 0.1878 BFGS: 58 11:25:11 -287.570939 0.1839 BFGS: 59 11:25:11 -287.574176 0.1797 BFGS: 60 11:25:11 -287.577271 0.1754 BFGS: 61 11:25:11 -287.580232 0.1707 BFGS: 62 11:25:12 -287.583059 0.1655 BFGS: 63 11:25:12 -287.585751 0.1600 BFGS: 64 11:25:12 -287.588363 0.1535 BFGS: 65 11:25:13 -287.590875 0.1471 BFGS: 66 11:25:13 -287.593273 0.1408 BFGS: 67 11:25:13 -287.595564 0.1348 BFGS: 68 11:25:14 -287.597779 0.1280 BFGS: 69 11:25:14 -287.600019 0.1197 BFGS: 70 11:25:14 -287.602423 0.1115 BFGS: 71 11:25:15 -287.604985 0.1032 BFGS: 72 11:25:15 -287.607822 0.1010 BFGS: 73 11:25:15 -287.610974 0.1039 BFGS: 74 11:25:15 -287.614419 0.1067 BFGS: 75 11:25:16 -287.618146 0.1094 BFGS: 76 11:25:16 -287.622150 0.1122 BFGS: 77 11:25:16 -287.626434 0.1149 BFGS: 78 11:25:16 -287.630987 0.1170 BFGS: 79 11:25:16 -287.635796 0.1192 BFGS: 80 11:25:17 -287.640885 0.1221 BFGS: 81 11:25:17 -287.646294 0.1255 BFGS: 82 11:25:17 -287.652041 0.1292 BFGS: 83 11:25:18 -287.658147 0.1329 BFGS: 84 11:25:18 -287.664609 0.1361 BFGS: 85 11:25:18 -287.671425 0.1393 BFGS: 86 11:25:19 -287.678606 0.1430 BFGS: 87 11:25:19 -287.686155 0.1461 BFGS: 88 11:25:19 -287.694037 0.1482 BFGS: 89 11:25:19 -287.702178 0.1495 BFGS: 90 11:25:20 -287.710573 0.1508 BFGS: 91 11:25:20 -287.719213 0.1512 BFGS: 92 11:25:20 -287.728074 0.1514 BFGS: 93 11:25:21 -287.737162 0.1517 BFGS: 94 11:25:21 -287.746484 0.1520 BFGS: 95 11:25:21 -287.756051 0.1525 BFGS: 96 11:25:21 -287.765872 0.1530 BFGS: 97 11:25:21 -287.775962 0.1537 BFGS: 98 11:25:21 -287.786328 0.1544 BFGS: 99 11:25:22 -287.796979 0.1551 BFGS: 100 11:25:22 -287.807922 0.1559 BFGS: 101 11:25:22 -287.819165 0.1567 BFGS: 102 11:25:22 -287.830713 0.1576 BFGS: 103 11:25:22 -287.842573 0.1584 BFGS: 104 11:25:22 -287.854745 0.1590 BFGS: 105 11:25:23 -287.867191 0.1590 BFGS: 106 11:25:23 -287.879903 0.1593 BFGS: 107 11:25:23 -287.892935 0.1607 BFGS: 108 11:25:23 -287.906352 0.1624 BFGS: 109 11:25:23 -287.920121 0.1632 BFGS: 110 11:25:23 -287.934201 0.1639 BFGS: 111 11:25:24 -287.948600 0.1646 BFGS: 112 11:25:24 -287.963317 0.1653 BFGS: 113 11:25:24 -287.978349 0.1660 BFGS: 114 11:25:24 -287.993692 0.1692 BFGS: 115 11:25:24 -288.009341 0.1730 BFGS: 116 11:25:24 -288.025315 0.1768 BFGS: 117 11:25:24 -288.041610 0.1801 BFGS: 118 11:25:24 -288.058211 0.1836 BFGS: 119 11:25:25 -288.075134 0.1867 BFGS: 120 11:25:25 -288.092337 0.1893 BFGS: 121 11:25:25 -288.109795 0.1918 BFGS: 122 11:25:25 -288.127476 0.1941 BFGS: 123 11:25:25 -288.145345 0.1963 BFGS: 124 11:25:25 -288.163386 0.1983 BFGS: 125 11:25:25 -288.181598 0.2006 BFGS: 126 11:25:26 -288.200012 0.2029 BFGS: 127 11:25:26 -288.218614 0.2050 BFGS: 128 11:25:26 -288.237385 0.2069 BFGS: 129 11:25:26 -288.256304 0.2086 BFGS: 130 11:25:26 -288.275341 0.2098 BFGS: 131 11:25:26 -288.294449 0.2108 BFGS: 132 11:25:26 -288.313657 0.2119 BFGS: 133 11:25:26 -288.333014 0.2129 BFGS: 134 11:25:26 -288.352490 0.2132 BFGS: 135 11:25:26 -288.371996 0.2128 BFGS: 136 11:25:27 -288.391458 0.2122 BFGS: 137 11:25:27 -288.410862 0.2114 BFGS: 138 11:25:27 -288.430190 0.2104 BFGS: 139 11:25:27 -288.449423 0.2092 BFGS: 140 11:25:27 -288.468544 0.2078 BFGS: 141 11:25:27 -288.487534 0.2061 BFGS: 142 11:25:28 -288.506374 0.2043 BFGS: 143 11:25:28 -288.525047 0.2023 BFGS: 144 11:25:28 -288.543556 0.2005 BFGS: 145 11:25:28 -288.561897 0.1985 BFGS: 146 11:25:28 -288.580053 0.1963 BFGS: 147 11:25:28 -288.598003 0.1938 BFGS: 148 11:25:28 -288.615749 0.1913 BFGS: 149 11:25:28 -288.633284 0.1886 BFGS: 150 11:25:28 -288.650590 0.1857 BFGS: 151 11:25:29 -288.667656 0.1825 BFGS: 152 11:25:29 -288.684464 0.1792 BFGS: 153 11:25:29 -288.701003 0.1756 BFGS: 154 11:25:29 -288.717254 0.1716 BFGS: 155 11:25:29 -288.733184 0.1669 BFGS: 156 11:25:29 -288.748730 0.1618 BFGS: 157 11:25:29 -288.763879 0.1579 BFGS: 158 11:25:29 -288.778627 0.1558 BFGS: 159 11:25:29 -288.792975 0.1536 BFGS: 160 11:25:29 -288.806917 0.1513 BFGS: 161 11:25:29 -288.820429 0.1484 BFGS: 162 11:25:29 -288.833459 0.1445 BFGS: 163 11:25:30 -288.845925 0.1382 BFGS: 164 11:25:30 -288.857698 0.1291 BFGS: 165 11:25:30 -288.868736 0.1199 BFGS: 166 11:25:30 -288.879030 0.1102 BFGS: 167 11:25:30 -288.888558 0.1005 BFGS: 168 11:25:30 -288.897331 0.0910 BFGS: 169 11:25:30 -288.905359 0.0818 BFGS: 170 11:25:30 -288.912658 0.0728 BFGS: 171 11:25:30 -288.919230 0.0639 BFGS: 172 11:25:30 -288.925082 0.0553 BFGS: 173 11:25:30 -288.930251 0.0475 BFGS: 174 11:25:30 -288.934803 0.0406 BFGS: 175 11:25:30 -288.938785 0.0345 BFGS: 176 11:25:31 -288.942281 0.0299 BFGS: 177 11:25:31 -288.945379 0.0263 BFGS: 178 11:25:31 -288.948141 0.0231 BFGS: 179 11:25:31 -288.950608 0.0216 BFGS: 180 11:25:31 -288.952813 0.0207 BFGS: 181 11:25:31 -288.954793 0.0199 BFGS: 182 11:25:31 -288.956583 0.0205 BFGS: 183 11:25:31 -288.958212 0.0211 BFGS: 184 11:25:31 -288.959702 0.0215 BFGS: 185 11:25:31 -288.961065 0.0215 BFGS: 186 11:25:31 -288.962247 0.0209 BFGS: 187 11:25:31 -288.963241 0.0199 BFGS: 188 11:25:32 -288.964051 0.0184 BFGS: 189 11:25:32 -288.964679 0.0166 BFGS: 190 11:25:32 -288.965127 0.0143 BFGS: 191 11:25:32 -288.965403 0.0133 BFGS: 192 11:25:32 -288.965518 0.0120 BFGS: 193 11:25:32 -288.965595 0.0108 BFGS: 194 11:25:33 -288.965802 0.0077 BFGS: 195 11:25:33 -288.965917 0.0099 BFGS: 196 11:25:33 -288.965986 0.0103 BFGS: 197 11:25:33 -288.966034 0.0077 BFGS: 198 11:25:33 -288.966061 0.0041 BFGS: 199 11:25:33 -288.966070 0.0032 BFGS: 200 11:25:33 -288.966075 0.0033 BFGS: 201 11:25:34 -288.966081 0.0029 BFGS: 202 11:25:34 -288.966091 0.0026 BFGS: 203 11:25:34 -288.966102 0.0040 BFGS: 204 11:25:34 -288.966110 0.0048 BFGS: 205 11:25:34 -288.966118 0.0041 BFGS: 206 11:25:34 -288.966124 0.0024 BFGS: 207 11:25:34 -288.966127 0.0016 BFGS: 208 11:25:34 -288.966128 0.0011 BFGS: 209 11:25:34 -288.966128 0.0008 BFGS: 210 11:25:35 -288.966129 0.0006 BFGS: 211 11:25:35 -288.966129 0.0002 BFGS: 212 11:25:35 -288.966129 0.0000 BFGS: 213 11:25:35 -288.966129 0.0000 BFGS: 214 11:25:35 -288.966129 0.0000 BFGS: 215 11:25:35 -288.966129 0.0000 BFGS: 216 11:25:35 -288.966129 0.0000 BFGS: 217 11:25:35 -288.966129 0.0000 BFGS: 218 11:25:35 -288.966129 0.0000 Minimization converged after 218 steps. Maximum force component: 6.980741042477902e-09 eV/Angstrom Maximum stress component: 6.774128016475611e-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 = [[6.58641439e-01 8.13039355e-33 0.00000000e+00] [1.00000000e+00 6.58641439e-01 0.00000000e+00] [3.41358561e-01 3.41358561e-01 0.00000000e+00] [3.41358561e-01 1.89285725e-32 1.50765810e-34] [1.00000000e+00 3.41358561e-01 1.13420804e-34] [6.58641439e-01 6.58641439e-01 0.00000000e+00] [6.01734485e-01 3.81112721e-33 5.00000000e-01] [1.00000000e+00 6.01734485e-01 5.00000000e-01] [3.98265515e-01 3.98265515e-01 5.00000000e-01] [3.98265515e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 3.98265515e-01 5.00000000e-01] [6.01734485e-01 6.01734485e-01 5.00000000e-01] [5.65415523e-01 4.34584477e-01 1.10625242e-36] [5.65415523e-01 1.30831047e-01 0.00000000e+00] [8.69168953e-01 4.34584477e-01 0.00000000e+00] [4.34584477e-01 5.65415523e-01 1.38896596e-36] [4.34584477e-01 8.69168953e-01 0.00000000e+00] [1.30831047e-01 5.65415523e-01 1.41524866e-36] [7.81081960e-01 2.18918040e-01 5.90863627e-36] [7.81081960e-01 5.62163920e-01 2.41320318e-36] [4.37836080e-01 2.18918040e-01 0.00000000e+00] [2.18918040e-01 7.81081960e-01 0.00000000e+00] [2.18918040e-01 4.37836080e-01 0.00000000e+00] [5.62163920e-01 7.81081960e-01 1.40617238e-35] [1.12738096e-01 6.66458130e-01 9.41323045e-01] [3.33541870e-01 4.46279967e-01 9.41323045e-01] [5.53720033e-01 8.87261904e-01 9.41323045e-01] [8.87261904e-01 3.33541870e-01 9.41323045e-01] [6.66458130e-01 5.53720033e-01 9.41323045e-01] [4.46279967e-01 1.12738096e-01 9.41323045e-01] [6.66458130e-01 1.12738096e-01 5.86769551e-02] [4.46279967e-01 3.33541870e-01 5.86769551e-02] [8.87261904e-01 5.53720033e-01 5.86769551e-02] [3.33541870e-01 8.87261904e-01 5.86769551e-02] [5.53720033e-01 6.66458130e-01 5.86769551e-02] [1.12738096e-01 4.46279967e-01 5.86769551e-02]] cellpar = Cell([[14.004520613187108, -3.206781104740739e-17, -3.490707172252617e-37], [-7.002260306593554, 12.128270618842864, 1.3017166649937851e-36], [1.4273413088410737e-37, -1.2698319184094497e-37, 4.909866705421158]]) forces = [[ 5.70382248e-09 -1.30096918e-26 -1.54928076e-29] [-2.85191124e-09 4.93965517e-09 -2.58213460e-30] [-2.85191124e-09 -4.93965517e-09 -1.03285384e-29] [-5.70382248e-09 1.30862319e-26 1.42171050e-46] [ 2.85191124e-09 -4.93965517e-09 -4.51873554e-30] [ 2.85191124e-09 4.93965517e-09 -5.16426919e-30] [ 6.28250237e-10 -1.43778175e-27 -1.56594979e-47] [-3.14125119e-10 5.44080665e-10 -3.22766824e-30] [-3.14125119e-10 -5.44080665e-10 -2.94524727e-30] [-6.28250237e-10 1.43887803e-27 1.56594979e-47] [ 3.14125119e-10 -5.44080665e-10 -2.58213460e-30] [ 3.14125119e-10 5.44080665e-10 5.16426919e-30] [ 6.04549908e-09 -3.49037052e-09 1.61383412e-30] [ 1.08714041e-24 6.98074104e-09 6.48778466e-46] [-6.04549908e-09 -3.49037052e-09 -1.29106730e-30] [-6.04549908e-09 3.49037052e-09 9.68300473e-31] [-2.59959793e-25 -6.98074104e-09 -1.29106730e-30] [ 6.04549908e-09 3.49037052e-09 1.73701697e-46] [-2.71523098e-09 1.56763934e-09 2.58213460e-30] [-4.27909594e-25 -3.13527868e-09 1.37175900e-30] [ 2.71523098e-09 1.56763934e-09 -2.58213460e-30] [ 2.71523098e-09 -1.56763934e-09 6.13256967e-30] [ 1.43192874e-26 3.13527868e-09 -2.58213460e-30] [-2.71523098e-09 -1.56763934e-09 6.45533649e-31] [-2.36216529e-09 3.15591498e-09 -8.30494370e-10] [-1.55201990e-09 -3.62365264e-09 -8.30494370e-10] [ 3.91418519e-09 4.67737661e-10 -8.30494370e-10] [ 2.36216529e-09 -3.15591498e-09 -8.30494370e-10] [ 1.55201990e-09 3.62365264e-09 -8.30494370e-10] [-3.91418519e-09 -4.67737661e-10 -8.30494370e-10] [ 3.91418519e-09 -4.67737661e-10 8.30494370e-10] [-2.36216529e-09 -3.15591498e-09 8.30494370e-10] [-1.55201990e-09 3.62365264e-09 8.30494370e-10] [-3.91418519e-09 4.67737661e-10 8.30494370e-10] [ 2.36216529e-09 3.15591498e-09 8.30494370e-10] [ 1.55201990e-09 -3.62365264e-09 8.30494370e-10]] stress = [-6.77412802e-11 -6.77412802e-11 -4.47141108e-11 -7.06529957e-32 -1.14712279e-48 1.38166601e-26] energy per atom = -8.026836908704176 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0