element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_7_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2961', '0.98950211', '1.9382696', '120.3224', '0.66434967', '0.28960781', '0.4282055', '0.33782167', '0.31314343', '0.60853798', '0.86224246', '0.21007071', '0.11602385', '0.0063323049', '0.24773648', '0.83575737', '0.98277966', '0.44807756', '0.9954746', '0.69910424', '0.14268027', '0.62081069'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.80793867 0.28960781 0.23614417] [0.12074571 0.31314343 0.72928369] [0.63019476 0.21007071 0.74621861] [0.33481756 0.24773648 0.17057493] [0.99183046 0.44807756 0.98730506] [0.45748286 0.14268027 0.07829355]] spacegroup = 7 cell = [[7.1884, 0, 0], [0, 4.251, 0], [-7.2434886474401, 0, 4.2957577287839]] ========================================= Step Time Energy fmax BFGS: 0 02:30:17 -15.375702 1.9452 BFGS: 1 02:30:17 -15.599542 1.7606 BFGS: 2 02:30:17 -15.873737 1.3426 BFGS: 3 02:30:17 -16.023538 0.8363 BFGS: 4 02:30:17 -16.095153 0.5977 BFGS: 5 02:30:17 -16.127947 0.4696 BFGS: 6 02:30:17 -16.161982 0.3488 BFGS: 7 02:30:17 -16.177291 0.3521 BFGS: 8 02:30:17 -16.191896 0.3496 BFGS: 9 02:30:17 -16.216927 0.3931 BFGS: 10 02:30:17 -16.248078 0.4683 BFGS: 11 02:30:17 -16.280072 0.4725 BFGS: 12 02:30:17 -16.311523 0.4334 BFGS: 13 02:30:17 -16.340779 0.4288 BFGS: 14 02:30:17 -16.367206 0.4124 BFGS: 15 02:30:17 -16.390849 0.3904 BFGS: 16 02:30:17 -16.412228 0.3659 BFGS: 17 02:30:17 -16.431798 0.3408 BFGS: 18 02:30:17 -16.449988 0.3258 BFGS: 19 02:30:17 -16.467036 0.3363 BFGS: 20 02:30:17 -16.483069 0.3385 BFGS: 21 02:30:17 -16.498140 0.3329 BFGS: 22 02:30:17 -16.512239 0.3202 BFGS: 23 02:30:17 -16.525397 0.3018 BFGS: 24 02:30:17 -16.537601 0.2783 BFGS: 25 02:30:17 -16.548859 0.2509 BFGS: 26 02:30:17 -16.559199 0.2204 BFGS: 27 02:30:17 -16.568653 0.1953 BFGS: 28 02:30:17 -16.577370 0.1851 BFGS: 29 02:30:17 -16.585524 0.1739 BFGS: 30 02:30:17 -16.593218 0.1966 BFGS: 31 02:30:17 -16.600685 0.2245 BFGS: 32 02:30:17 -16.608189 0.2531 BFGS: 33 02:30:17 -16.615907 0.2812 BFGS: 34 02:30:17 -16.623868 0.3074 BFGS: 35 02:30:17 -16.631985 0.3303 BFGS: 36 02:30:17 -16.640183 0.3490 BFGS: 37 02:30:17 -16.648363 0.3634 BFGS: 38 02:30:17 -16.656457 0.3733 BFGS: 39 02:30:17 -16.664467 0.3796 BFGS: 40 02:30:17 -16.672258 0.3820 BFGS: 41 02:30:17 -16.679922 0.3814 BFGS: 42 02:30:17 -16.687601 0.3781 BFGS: 43 02:30:17 -16.695321 0.3724 BFGS: 44 02:30:17 -16.703197 0.3652 BFGS: 45 02:30:17 -16.711405 0.3573 BFGS: 46 02:30:17 -16.720196 0.3499 BFGS: 47 02:30:17 -16.730380 0.3415 BFGS: 48 02:30:17 -16.743961 0.3331 BFGS: 49 02:30:17 -16.765214 0.3231 BFGS: 50 02:30:17 -16.788662 0.2863 BFGS: 51 02:30:17 -16.801313 0.3083 BFGS: 52 02:30:17 -16.812841 0.3353 BFGS: 53 02:30:17 -16.824891 0.3625 BFGS: 54 02:30:17 -16.837808 0.3908 BFGS: 55 02:30:17 -16.851696 0.4206 BFGS: 56 02:30:17 -16.866565 0.4516 BFGS: 57 02:30:17 -16.882440 0.4836 BFGS: 58 02:30:17 -16.899245 0.5146 BFGS: 59 02:30:17 -16.916878 0.5433 BFGS: 60 02:30:17 -16.935119 0.5684 BFGS: 61 02:30:17 -16.954103 0.5880 BFGS: 62 02:30:17 -16.974112 0.5986 BFGS: 63 02:30:17 -16.995628 0.5941 BFGS: 64 02:30:17 -17.019905 0.5583 BFGS: 65 02:30:17 -17.050372 0.6986 BFGS: 66 02:30:17 -17.076253 0.7365 BFGS: 67 02:30:17 -17.104972 0.7638 BFGS: 68 02:30:17 -17.136379 0.7873 BFGS: 69 02:30:17 -17.169516 0.8030 BFGS: 70 02:30:17 -17.204716 0.8120 BFGS: 71 02:30:17 -17.241723 0.8129 BFGS: 72 02:30:17 -17.280407 0.8060 BFGS: 73 02:30:17 -17.320038 0.7905 BFGS: 74 02:30:17 -17.361095 0.7665 BFGS: 75 02:30:17 -17.402235 0.7316 BFGS: 76 02:30:17 -17.444687 0.6878 BFGS: 77 02:30:17 -17.483907 0.6306 BFGS: 78 02:30:17 -17.526586 0.5700 BFGS: 79 02:30:17 -17.557622 0.4893 BFGS: 80 02:30:17 -17.593259 0.4064 BFGS: 81 02:30:17 -17.619498 0.3040 BFGS: 82 02:30:17 -17.641135 0.1967 BFGS: 83 02:30:17 -17.650792 0.1652 BFGS: 84 02:30:17 -17.655513 0.1437 BFGS: 85 02:30:17 -17.661599 0.1326 BFGS: 86 02:30:17 -17.665521 0.1370 BFGS: 87 02:30:17 -17.669449 0.1771 BFGS: 88 02:30:17 -17.673208 0.1657 BFGS: 89 02:30:17 -17.677651 0.1152 BFGS: 90 02:30:17 -17.681528 0.1204 BFGS: 91 02:30:17 -17.684456 0.1115 BFGS: 92 02:30:17 -17.687312 0.1248 BFGS: 93 02:30:17 -17.690475 0.1601 BFGS: 94 02:30:17 -17.693585 0.1731 BFGS: 95 02:30:17 -17.696880 0.1587 BFGS: 96 02:30:17 -17.700797 0.1211 BFGS: 97 02:30:17 -17.705154 0.1175 BFGS: 98 02:30:17 -17.708766 0.1231 BFGS: 99 02:30:17 -17.711711 0.1118 BFGS: 100 02:30:17 -17.714266 0.1251 BFGS: 101 02:30:17 -17.716542 0.1042 BFGS: 102 02:30:17 -17.719164 0.0725 BFGS: 103 02:30:17 -17.722382 0.0932 BFGS: 104 02:30:17 -17.725413 0.1252 BFGS: 105 02:30:17 -17.727896 0.1485 BFGS: 106 02:30:17 -17.730245 0.1091 BFGS: 107 02:30:17 -17.732355 0.0741 BFGS: 108 02:30:17 -17.733455 0.0688 BFGS: 109 02:30:17 -17.734114 0.0729 BFGS: 110 02:30:17 -17.734992 0.0822 BFGS: 111 02:30:17 -17.736587 0.0788 BFGS: 112 02:30:17 -17.739017 0.0789 BFGS: 113 02:30:17 -17.741466 0.0706 BFGS: 114 02:30:17 -17.743050 0.0896 BFGS: 115 02:30:17 -17.744107 0.0950 BFGS: 116 02:30:17 -17.745181 0.0768 BFGS: 117 02:30:17 -17.746365 0.0540 BFGS: 118 02:30:17 -17.747268 0.0419 BFGS: 119 02:30:17 -17.747774 0.0436 BFGS: 120 02:30:17 -17.748124 0.0377 BFGS: 121 02:30:17 -17.748577 0.0367 BFGS: 122 02:30:17 -17.749102 0.0401 BFGS: 123 02:30:17 -17.749594 0.0417 BFGS: 124 02:30:17 -17.749990 0.0405 BFGS: 125 02:30:17 -17.750349 0.0335 BFGS: 126 02:30:17 -17.750715 0.0327 BFGS: 127 02:30:17 -17.751025 0.0322 BFGS: 128 02:30:17 -17.751240 0.0298 BFGS: 129 02:30:17 -17.751422 0.0283 BFGS: 130 02:30:17 -17.751648 0.0296 BFGS: 131 02:30:17 -17.751952 0.0372 BFGS: 132 02:30:17 -17.752388 0.0592 BFGS: 133 02:30:17 -17.753054 0.0722 BFGS: 134 02:30:17 -17.754043 0.0737 BFGS: 135 02:30:17 -17.755162 0.0624 BFGS: 136 02:30:17 -17.755838 0.0351 BFGS: 137 02:30:17 -17.756034 0.0098 BFGS: 138 02:30:17 -17.756058 0.0075 BFGS: 139 02:30:17 -17.756061 0.0075 BFGS: 140 02:30:17 -17.756066 0.0075 BFGS: 141 02:30:17 -17.756074 0.0075 BFGS: 142 02:30:17 -17.756096 0.0150 BFGS: 143 02:30:17 -17.756145 0.0261 BFGS: 144 02:30:17 -17.756249 0.0388 BFGS: 145 02:30:17 -17.756420 0.0447 BFGS: 146 02:30:17 -17.756588 0.0325 BFGS: 147 02:30:17 -17.756660 0.0111 BFGS: 148 02:30:17 -17.756671 0.0014 BFGS: 149 02:30:17 -17.756671 0.0011 BFGS: 150 02:30:17 -17.756671 0.0011 BFGS: 151 02:30:17 -17.756672 0.0011 BFGS: 152 02:30:17 -17.756672 0.0012 BFGS: 153 02:30:17 -17.756673 0.0020 BFGS: 154 02:30:17 -17.756676 0.0034 BFGS: 155 02:30:17 -17.756684 0.0057 BFGS: 156 02:30:17 -17.756702 0.0088 BFGS: 157 02:30:17 -17.756729 0.0107 BFGS: 158 02:30:17 -17.756769 0.0088 BFGS: 159 02:30:17 -17.756793 0.0033 BFGS: 160 02:30:17 -17.756795 0.0008 BFGS: 161 02:30:17 -17.756795 0.0001 BFGS: 162 02:30:17 -17.756795 0.0001 BFGS: 163 02:30:17 -17.756795 0.0000 BFGS: 164 02:30:17 -17.756795 0.0000 BFGS: 165 02:30:17 -17.756795 0.0000 BFGS: 166 02:30:17 -17.756795 0.0000 BFGS: 167 02:30:17 -17.756795 0.0000 BFGS: 168 02:30:17 -17.756795 0.0000 Minimization converged after 168 steps. Maximum force component: 4.3000374884069595e-09 eV/Angstrom Maximum stress component: 7.70087563194651e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.793367 0.3681628 0.29233934] [0.793367 0.6318372 0.79233934] [0.26749288 0.16637027 0.83712079] [0.26749288 0.83362973 0.33712079] [0.6252647 0.13282397 0.72828022] [0.6252647 0.86717603 0.22828022] [0.2616669 0.25871647 0.08460943] [0.2616669 0.74128353 0.58460943] [0.90556257 0.34308033 0.89489428] [0.90556257 0.65691967 0.39489428] [0.48965598 0.1622544 0.11057595] [0.48965598 0.8377456 0.61057595]] cellpar = Cell([[7.6209551301555285, 3.0182865934479766e-17, -0.6942497847602391], [1.7368232341748158e-17, 5.010288992717191, -6.901000315381467e-18], [-8.067828497289362, -3.7349551075501435e-17, 5.985351285205559]]) forces = [[-1.14733186e-09 4.30003749e-09 1.51682986e-09] [-1.14733186e-09 -4.30003749e-09 1.51682986e-09] [-1.19358603e-09 -1.15218626e-09 3.32512655e-09] [-1.19358603e-09 1.15218626e-09 3.32512655e-09] [-5.62167574e-10 5.21556902e-10 -7.04971402e-10] [-5.62167574e-10 -5.21556902e-10 -7.04971402e-10] [ 1.54634670e-09 -4.99168054e-10 -4.65585861e-10] [ 1.54634670e-09 4.99168054e-10 -4.65585861e-10] [-2.18435140e-10 3.50894338e-09 -7.22457992e-10] [-2.18435140e-10 -3.50894338e-09 -7.22457992e-10] [ 1.57517405e-09 6.01188752e-10 -2.94894095e-09] [ 1.57517405e-09 -6.01188752e-10 -2.94894095e-09]] stress = [ 2.80106286e-11 7.70087563e-11 6.75100925e-11 2.68145802e-28 -3.66153425e-11 -4.87350210e-29] energy per atom = -1.4797329206258674 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0