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 15:56:39 -15.375702 1.945182 BFGS: 1 15:56:39 -15.599542 1.760643 BFGS: 2 15:56:39 -15.873737 1.342552 BFGS: 3 15:56:39 -16.023538 0.836261 BFGS: 4 15:56:40 -16.095153 0.597698 BFGS: 5 15:56:40 -16.127947 0.469588 BFGS: 6 15:56:40 -16.161982 0.348846 BFGS: 7 15:56:40 -16.177291 0.352123 BFGS: 8 15:56:40 -16.191896 0.349643 BFGS: 9 15:56:40 -16.216927 0.393086 BFGS: 10 15:56:41 -16.248078 0.468331 BFGS: 11 15:56:41 -16.280072 0.472504 BFGS: 12 15:56:41 -16.311523 0.433407 BFGS: 13 15:56:41 -16.340779 0.428841 BFGS: 14 15:56:41 -16.367206 0.412423 BFGS: 15 15:56:42 -16.390849 0.390357 BFGS: 16 15:56:42 -16.412228 0.365924 BFGS: 17 15:56:42 -16.431798 0.340817 BFGS: 18 15:56:42 -16.449988 0.325824 BFGS: 19 15:56:42 -16.467036 0.336287 BFGS: 20 15:56:42 -16.483069 0.338497 BFGS: 21 15:56:42 -16.498140 0.332914 BFGS: 22 15:56:42 -16.512239 0.320223 BFGS: 23 15:56:42 -16.525397 0.301775 BFGS: 24 15:56:42 -16.537601 0.278345 BFGS: 25 15:56:42 -16.548859 0.250907 BFGS: 26 15:56:42 -16.559199 0.220422 BFGS: 27 15:56:42 -16.568653 0.195309 BFGS: 28 15:56:42 -16.577370 0.185135 BFGS: 29 15:56:42 -16.585524 0.173943 BFGS: 30 15:56:42 -16.593218 0.196621 BFGS: 31 15:56:42 -16.600685 0.224517 BFGS: 32 15:56:42 -16.608189 0.253064 BFGS: 33 15:56:42 -16.615907 0.281225 BFGS: 34 15:56:43 -16.623868 0.307424 BFGS: 35 15:56:43 -16.631985 0.330275 BFGS: 36 15:56:43 -16.640183 0.349050 BFGS: 37 15:56:43 -16.648363 0.363412 BFGS: 38 15:56:44 -16.656457 0.373297 BFGS: 39 15:56:44 -16.664467 0.379638 BFGS: 40 15:56:44 -16.672258 0.382040 BFGS: 41 15:56:44 -16.679922 0.381435 BFGS: 42 15:56:44 -16.687601 0.378079 BFGS: 43 15:56:45 -16.695321 0.372365 BFGS: 44 15:56:45 -16.703197 0.365154 BFGS: 45 15:56:45 -16.711405 0.357316 BFGS: 46 15:56:45 -16.720196 0.349921 BFGS: 47 15:56:45 -16.730380 0.341471 BFGS: 48 15:56:46 -16.743961 0.333103 BFGS: 49 15:56:46 -16.765214 0.323106 BFGS: 50 15:56:46 -16.788662 0.286311 BFGS: 51 15:56:46 -16.801313 0.308283 BFGS: 52 15:56:46 -16.812841 0.335296 BFGS: 53 15:56:46 -16.824891 0.362508 BFGS: 54 15:56:47 -16.837808 0.390808 BFGS: 55 15:56:47 -16.851696 0.420605 BFGS: 56 15:56:47 -16.866565 0.451594 BFGS: 57 15:56:48 -16.882440 0.483593 BFGS: 58 15:56:48 -16.899245 0.514641 BFGS: 59 15:56:48 -16.916878 0.543342 BFGS: 60 15:56:48 -16.935119 0.568423 BFGS: 61 15:56:48 -16.954103 0.587962 BFGS: 62 15:56:49 -16.974112 0.598632 BFGS: 63 15:56:49 -16.995628 0.594070 BFGS: 64 15:56:49 -17.019905 0.558264 BFGS: 65 15:56:49 -17.050372 0.698599 BFGS: 66 15:56:50 -17.076253 0.736502 BFGS: 67 15:56:50 -17.104972 0.763836 BFGS: 68 15:56:50 -17.136379 0.787303 BFGS: 69 15:56:50 -17.169516 0.802975 BFGS: 70 15:56:50 -17.204716 0.811970 BFGS: 71 15:56:50 -17.241723 0.812879 BFGS: 72 15:56:50 -17.280407 0.805967 BFGS: 73 15:56:50 -17.320038 0.790545 BFGS: 74 15:56:50 -17.361095 0.766481 BFGS: 75 15:56:50 -17.402235 0.731558 BFGS: 76 15:56:50 -17.444687 0.687785 BFGS: 77 15:56:50 -17.483907 0.630645 BFGS: 78 15:56:50 -17.526586 0.569952 BFGS: 79 15:56:50 -17.557622 0.489306 BFGS: 80 15:56:50 -17.593259 0.406447 BFGS: 81 15:56:50 -17.619498 0.304005 BFGS: 82 15:56:50 -17.641135 0.196730 BFGS: 83 15:56:50 -17.650792 0.165240 BFGS: 84 15:56:50 -17.655513 0.143653 BFGS: 85 15:56:50 -17.661599 0.132564 BFGS: 86 15:56:50 -17.665521 0.137042 BFGS: 87 15:56:50 -17.669449 0.177077 BFGS: 88 15:56:51 -17.673208 0.165714 BFGS: 89 15:56:51 -17.677651 0.115195 BFGS: 90 15:56:51 -17.681528 0.120354 BFGS: 91 15:56:51 -17.684456 0.111548 BFGS: 92 15:56:51 -17.687312 0.124824 BFGS: 93 15:56:51 -17.690475 0.160108 BFGS: 94 15:56:51 -17.693585 0.173092 BFGS: 95 15:56:51 -17.696880 0.158692 BFGS: 96 15:56:51 -17.700797 0.121058 BFGS: 97 15:56:51 -17.705154 0.117520 BFGS: 98 15:56:51 -17.708766 0.123112 BFGS: 99 15:56:51 -17.711711 0.111839 BFGS: 100 15:56:51 -17.714266 0.125058 BFGS: 101 15:56:51 -17.716542 0.104208 BFGS: 102 15:56:51 -17.719164 0.072481 BFGS: 103 15:56:51 -17.722382 0.093241 BFGS: 104 15:56:51 -17.725413 0.125249 BFGS: 105 15:56:51 -17.727896 0.148520 BFGS: 106 15:56:51 -17.730245 0.109063 BFGS: 107 15:56:51 -17.732355 0.074119 BFGS: 108 15:56:51 -17.733455 0.068837 BFGS: 109 15:56:51 -17.734114 0.072948 BFGS: 110 15:56:51 -17.734992 0.082173 BFGS: 111 15:56:52 -17.736587 0.078845 BFGS: 112 15:56:52 -17.739017 0.078908 BFGS: 113 15:56:52 -17.741466 0.070562 BFGS: 114 15:56:52 -17.743050 0.089642 BFGS: 115 15:56:52 -17.744107 0.094980 BFGS: 116 15:56:53 -17.745181 0.076818 BFGS: 117 15:56:53 -17.746365 0.053997 BFGS: 118 15:56:53 -17.747268 0.041945 BFGS: 119 15:56:53 -17.747774 0.043615 BFGS: 120 15:56:53 -17.748124 0.037669 BFGS: 121 15:56:53 -17.748577 0.036659 BFGS: 122 15:56:53 -17.749102 0.040054 BFGS: 123 15:56:53 -17.749594 0.041665 BFGS: 124 15:56:53 -17.749990 0.040451 BFGS: 125 15:56:54 -17.750349 0.033533 BFGS: 126 15:56:54 -17.750715 0.032736 BFGS: 127 15:56:54 -17.751025 0.032162 BFGS: 128 15:56:54 -17.751240 0.029757 BFGS: 129 15:56:54 -17.751422 0.028334 BFGS: 130 15:56:54 -17.751648 0.029587 BFGS: 131 15:56:54 -17.751952 0.037216 BFGS: 132 15:56:54 -17.752388 0.059213 BFGS: 133 15:56:54 -17.753054 0.072209 BFGS: 134 15:56:54 -17.754043 0.073664 BFGS: 135 15:56:54 -17.755162 0.062356 BFGS: 136 15:56:54 -17.755838 0.035101 BFGS: 137 15:56:54 -17.756034 0.009775 BFGS: 138 15:56:54 -17.756058 0.007505 BFGS: 139 15:56:54 -17.756061 0.007482 BFGS: 140 15:56:54 -17.756066 0.007468 BFGS: 141 15:56:54 -17.756074 0.007467 BFGS: 142 15:56:54 -17.756096 0.014972 BFGS: 143 15:56:54 -17.756145 0.026112 BFGS: 144 15:56:54 -17.756249 0.038804 BFGS: 145 15:56:55 -17.756420 0.044741 BFGS: 146 15:56:55 -17.756588 0.032503 BFGS: 147 15:56:55 -17.756660 0.011081 BFGS: 148 15:56:55 -17.756671 0.001446 BFGS: 149 15:56:55 -17.756671 0.001083 BFGS: 150 15:56:55 -17.756671 0.001087 BFGS: 151 15:56:56 -17.756672 0.001112 BFGS: 152 15:56:56 -17.756672 0.001161 BFGS: 153 15:56:56 -17.756673 0.001952 BFGS: 154 15:56:56 -17.756676 0.003390 BFGS: 155 15:56:56 -17.756684 0.005678 BFGS: 156 15:56:56 -17.756702 0.008835 BFGS: 157 15:56:56 -17.756729 0.010664 BFGS: 158 15:56:56 -17.756769 0.008846 BFGS: 159 15:56:56 -17.756793 0.003315 BFGS: 160 15:56:56 -17.756795 0.000828 BFGS: 161 15:56:56 -17.756795 0.000144 BFGS: 162 15:56:56 -17.756795 0.000053 BFGS: 163 15:56:56 -17.756795 0.000005 BFGS: 164 15:56:56 -17.756795 0.000001 BFGS: 165 15:56:56 -17.756795 0.000000 BFGS: 166 15:56:56 -17.756795 0.000000 BFGS: 167 15:56:56 -17.756795 0.000000 BFGS: 168 15:56:56 -17.756795 0.000000 Minimization converged after 168 steps. Maximum force component: 4.3000559155070855e-09 eV/Angstrom Maximum stress component: 7.700866300560557e-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([[7.62095513015595, 2.3585197834145558e-17, -0.6942497847555836], [1.4545965225966898e-17, 5.010288992717189, -1.0166245489632792e-17], [-8.067828497293021, -3.363417280533401e-17, 5.9853512852006325]]) forces = [[-1.14733106e-09 4.30005592e-09 1.51683591e-09] [-1.14733106e-09 -4.30005592e-09 1.51683591e-09] [-1.19356767e-09 -1.15218616e-09 3.32509753e-09] [-1.19356767e-09 1.15218616e-09 3.32509753e-09] [-5.62169986e-10 5.21568816e-10 -7.04968474e-10] [-5.62169986e-10 -5.21568816e-10 -7.04968474e-10] [ 1.54636555e-09 -4.99173040e-10 -4.65566174e-10] [ 1.54636555e-09 4.99173040e-10 -4.65566174e-10] [-2.18453021e-10 3.50896413e-09 -7.22474650e-10] [-2.18453021e-10 -3.50896413e-09 -7.22474650e-10] [ 1.57515602e-09 6.01196953e-10 -2.94892371e-09] [ 1.57515602e-09 -6.01196953e-10 -2.94892371e-09]] stress = [ 2.80102144e-11 7.70086630e-11 6.75095677e-11 -1.05622507e-26 -3.66153552e-11 5.80966525e-27] energy per atom = -1.4797329206258676 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0