element(s): ['Si'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4673'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[5.4673, 0, 0], [0, 5.4673, 0], [0, 0, 5.4673]] ========================================= Step Time Energy fmax BFGS: 0 15:43:35 148.274446 26.195060 BFGS: 1 15:43:35 144.400314 25.466039 BFGS: 2 15:43:35 140.627982 24.833763 BFGS: 3 15:43:35 136.949575 24.213661 BFGS: 4 15:43:35 133.363290 23.605434 BFGS: 5 15:43:35 129.867366 23.008791 BFGS: 6 15:43:35 126.460087 22.423450 BFGS: 7 15:43:35 123.139779 21.849140 BFGS: 8 15:43:35 119.904806 21.285593 BFGS: 9 15:43:35 116.753575 20.732554 BFGS: 10 15:43:35 113.684527 20.189772 BFGS: 11 15:43:35 110.696142 19.657006 BFGS: 12 15:43:35 107.786935 19.134020 BFGS: 13 15:43:35 104.955458 18.620585 BFGS: 14 15:43:35 102.200293 18.116480 BFGS: 15 15:43:35 99.520058 17.621490 BFGS: 16 15:43:35 96.913400 17.135404 BFGS: 17 15:43:35 94.379001 16.658019 BFGS: 18 15:43:35 91.915569 16.189137 BFGS: 19 15:43:35 89.521844 15.728567 BFGS: 20 15:43:35 87.196593 15.276121 BFGS: 21 15:43:35 84.938610 14.831617 BFGS: 22 15:43:35 82.746719 14.394879 BFGS: 23 15:43:35 80.619767 13.965735 BFGS: 24 15:43:35 78.556627 13.544017 BFGS: 25 15:43:35 76.556198 13.129563 BFGS: 26 15:43:36 74.617403 12.722215 BFGS: 27 15:43:36 72.739186 12.321817 BFGS: 28 15:43:36 70.920517 11.928222 BFGS: 29 15:43:36 69.160386 11.541282 BFGS: 30 15:43:36 67.457807 11.160854 BFGS: 31 15:43:36 65.811811 10.786802 BFGS: 32 15:43:36 64.221454 10.418990 BFGS: 33 15:43:36 62.685809 10.057286 BFGS: 34 15:43:36 61.203969 9.701562 BFGS: 35 15:43:36 59.768141 9.456235 BFGS: 36 15:43:36 58.366779 9.229200 BFGS: 37 15:43:36 56.999199 9.005811 BFGS: 38 15:43:36 55.664857 8.785995 BFGS: 39 15:43:36 54.363225 8.569679 BFGS: 40 15:43:36 53.093782 8.356792 BFGS: 41 15:43:36 51.856019 8.147264 BFGS: 42 15:43:36 50.649438 7.941029 BFGS: 43 15:43:36 49.473549 7.738021 BFGS: 44 15:43:36 48.327873 7.538176 BFGS: 45 15:43:36 47.211941 7.341431 BFGS: 46 15:43:36 46.125291 7.147726 BFGS: 47 15:43:36 45.067474 6.957000 BFGS: 48 15:43:36 44.038045 6.769196 BFGS: 49 15:43:36 43.036572 6.584257 BFGS: 50 15:43:36 42.062628 6.402127 BFGS: 51 15:43:36 41.115796 6.222754 BFGS: 52 15:43:36 40.195666 6.046083 BFGS: 53 15:43:36 39.301838 5.872063 BFGS: 54 15:43:36 38.433917 5.700645 BFGS: 55 15:43:36 37.591517 5.531779 BFGS: 56 15:43:36 36.774258 5.365417 BFGS: 57 15:43:36 35.981769 5.201512 BFGS: 58 15:43:36 35.213684 5.040018 BFGS: 59 15:43:36 34.469645 4.880890 BFGS: 60 15:43:36 33.749300 4.724086 BFGS: 61 15:43:36 33.052305 4.569562 BFGS: 62 15:43:36 32.378320 4.417275 BFGS: 63 15:43:36 31.727013 4.267187 BFGS: 64 15:43:36 31.098056 4.119255 BFGS: 65 15:43:36 30.491130 3.973443 BFGS: 66 15:43:36 29.905919 3.829710 BFGS: 67 15:43:36 29.342115 3.688021 BFGS: 68 15:43:36 28.798507 3.580724 BFGS: 69 15:43:36 28.265279 3.529098 BFGS: 70 15:43:36 27.739743 3.478168 BFGS: 71 15:43:36 27.221794 3.427922 BFGS: 72 15:43:36 26.711332 3.378348 BFGS: 73 15:43:36 26.208257 3.329435 BFGS: 74 15:43:36 25.712469 3.281171 BFGS: 75 15:43:36 25.223873 3.233545 BFGS: 76 15:43:36 24.742374 3.186546 BFGS: 77 15:43:36 24.267879 3.140164 BFGS: 78 15:43:36 23.800295 3.094388 BFGS: 79 15:43:37 23.339532 3.049208 BFGS: 80 15:43:37 22.885503 3.004614 BFGS: 81 15:43:37 22.438119 2.960596 BFGS: 82 15:43:37 21.997296 2.917145 BFGS: 83 15:43:37 21.562948 2.874251 BFGS: 84 15:43:37 21.134993 2.831906 BFGS: 85 15:43:37 20.713349 2.790099 BFGS: 86 15:43:37 20.297937 2.748823 BFGS: 87 15:43:37 19.888676 2.708068 BFGS: 88 15:43:37 19.485490 2.667826 BFGS: 89 15:43:37 19.088303 2.628089 BFGS: 90 15:43:37 18.697039 2.588849 BFGS: 91 15:43:37 18.311624 2.550098 BFGS: 92 15:43:37 17.931985 2.511827 BFGS: 93 15:43:37 17.558052 2.474030 BFGS: 94 15:43:37 17.189753 2.436699 BFGS: 95 15:43:37 16.827019 2.399826 BFGS: 96 15:43:37 16.469783 2.363404 BFGS: 97 15:43:37 16.117976 2.327426 BFGS: 98 15:43:37 15.771533 2.291886 BFGS: 99 15:43:37 15.430388 2.256776 BFGS: 100 15:43:37 15.094479 2.222089 BFGS: 101 15:43:37 14.763741 2.187820 BFGS: 102 15:43:37 14.438112 2.153962 BFGS: 103 15:43:37 14.117532 2.120507 BFGS: 104 15:43:37 13.801940 2.087452 BFGS: 105 15:43:37 13.491277 2.054788 BFGS: 106 15:43:37 13.185484 2.022511 BFGS: 107 15:43:37 12.884505 1.990614 BFGS: 108 15:43:37 12.588281 1.959091 BFGS: 109 15:43:37 12.296759 1.927938 BFGS: 110 15:43:37 12.009882 1.897149 BFGS: 111 15:43:37 11.727596 1.866717 BFGS: 112 15:43:37 11.449849 1.836638 BFGS: 113 15:43:37 11.176587 1.806907 BFGS: 114 15:43:37 10.907760 1.777518 BFGS: 115 15:43:37 10.643315 1.748467 BFGS: 116 15:43:37 10.383203 1.719748 BFGS: 117 15:43:37 10.127374 1.691357 BFGS: 118 15:43:37 9.875779 1.663289 BFGS: 119 15:43:37 9.628371 1.635539 BFGS: 120 15:43:37 9.385102 1.608103 BFGS: 121 15:43:37 9.145925 1.580975 BFGS: 122 15:43:37 8.910794 1.554153 BFGS: 123 15:43:37 8.679664 1.527630 BFGS: 124 15:43:37 8.452490 1.501404 BFGS: 125 15:43:37 8.229228 1.475470 BFGS: 126 15:43:37 8.009835 1.449823 BFGS: 127 15:43:37 7.794267 1.424460 BFGS: 128 15:43:37 7.582483 1.399377 BFGS: 129 15:43:37 7.374440 1.374569 BFGS: 130 15:43:38 7.170098 1.350033 BFGS: 131 15:43:38 6.969417 1.325765 BFGS: 132 15:43:38 6.772355 1.301762 BFGS: 133 15:43:38 6.578875 1.278020 BFGS: 134 15:43:38 6.388937 1.254534 BFGS: 135 15:43:38 6.202502 1.231303 BFGS: 136 15:43:38 6.019533 1.208321 BFGS: 137 15:43:38 5.839993 1.185586 BFGS: 138 15:43:38 5.663845 1.163095 BFGS: 139 15:43:38 5.491053 1.140843 BFGS: 140 15:43:38 5.321581 1.118828 BFGS: 141 15:43:38 5.155393 1.097048 BFGS: 142 15:43:38 4.992455 1.075497 BFGS: 143 15:43:38 4.832732 1.054174 BFGS: 144 15:43:38 4.676191 1.033075 BFGS: 145 15:43:38 4.522799 1.012198 BFGS: 146 15:43:38 4.372521 0.991539 BFGS: 147 15:43:38 4.225326 0.971096 BFGS: 148 15:43:38 4.081181 0.950866 BFGS: 149 15:43:38 3.940056 0.930845 BFGS: 150 15:43:38 3.801918 0.911032 BFGS: 151 15:43:38 3.666736 0.891423 BFGS: 152 15:43:38 3.534481 0.872016 BFGS: 153 15:43:38 3.405121 0.852808 BFGS: 154 15:43:38 3.278629 0.833796 BFGS: 155 15:43:38 3.154973 0.814979 BFGS: 156 15:43:38 3.034125 0.796354 BFGS: 157 15:43:38 2.916057 0.777917 BFGS: 158 15:43:38 2.800741 0.759667 BFGS: 159 15:43:38 2.688148 0.741602 BFGS: 160 15:43:38 2.578251 0.723718 BFGS: 161 15:43:38 2.471023 0.706014 BFGS: 162 15:43:38 2.366438 0.688488 BFGS: 163 15:43:38 2.264468 0.671137 BFGS: 164 15:43:38 2.165088 0.653958 BFGS: 165 15:43:38 2.068272 0.636951 BFGS: 166 15:43:38 1.973995 0.620112 BFGS: 167 15:43:38 1.882230 0.603440 BFGS: 168 15:43:38 1.792954 0.586932 BFGS: 169 15:43:38 1.706142 0.570587 BFGS: 170 15:43:38 1.621770 0.554402 BFGS: 171 15:43:38 1.539814 0.538375 BFGS: 172 15:43:38 1.460250 0.522506 BFGS: 173 15:43:38 1.383055 0.506790 BFGS: 174 15:43:38 1.308205 0.491228 BFGS: 175 15:43:38 1.235679 0.475816 BFGS: 176 15:43:38 1.165453 0.460553 BFGS: 177 15:43:38 1.097505 0.445438 BFGS: 178 15:43:38 1.031814 0.430468 BFGS: 179 15:43:38 0.968358 0.415642 BFGS: 180 15:43:38 0.907115 0.400957 BFGS: 181 15:43:38 0.848063 0.386413 BFGS: 182 15:43:38 0.791184 0.372008 BFGS: 183 15:43:38 0.736454 0.357739 BFGS: 184 15:43:38 0.683855 0.343606 BFGS: 185 15:43:38 0.633366 0.329607 BFGS: 186 15:43:39 0.584966 0.315739 BFGS: 187 15:43:39 0.538637 0.302003 BFGS: 188 15:43:39 0.494359 0.288395 BFGS: 189 15:43:39 0.452113 0.274915 BFGS: 190 15:43:39 0.411878 0.261560 BFGS: 191 15:43:39 0.373638 0.248331 BFGS: 192 15:43:39 0.337373 0.235224 BFGS: 193 15:43:39 0.303065 0.222239 BFGS: 194 15:43:39 0.270695 0.209375 BFGS: 195 15:43:39 0.240246 0.196629 BFGS: 196 15:43:39 0.211701 0.184001 BFGS: 197 15:43:39 0.185040 0.171489 BFGS: 198 15:43:39 0.160248 0.159092 BFGS: 199 15:43:39 0.137307 0.146809 BFGS: 200 15:43:39 0.116200 0.134637 BFGS: 201 15:43:39 0.096910 0.122577 BFGS: 202 15:43:39 0.079421 0.110626 BFGS: 203 15:43:39 0.063717 0.098784 BFGS: 204 15:43:39 0.049781 0.087049 BFGS: 205 15:43:39 0.037597 0.075420 BFGS: 206 15:43:39 0.027149 0.063896 BFGS: 207 15:43:39 0.018423 0.052476 BFGS: 208 15:43:39 0.011402 0.041158 BFGS: 209 15:43:39 0.006070 0.029941 BFGS: 210 15:43:39 0.002414 0.018825 BFGS: 211 15:43:39 0.000418 0.007808 BFGS: 212 15:43:39 0.000000 0.000059 BFGS: 213 15:43:39 0.000000 0.000000 BFGS: 214 15:43:39 -0.000000 0.000000 Minimization converged after 214 steps. Maximum force component: 5.626397029465199e-32 eV/Angstrom Maximum stress component: 4.178636610726121e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.84676899e-34 0.00000000e+00 1.60231246e-32] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.76333618e-33] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[12.701705922157322, 1.3154644495367794e-31, 1.369441471669962e-31], [-5.794634526224465e-33, 12.701705922157322, 3.4398482119373715e-16], [3.617922603611027e-32, 3.4398482119373695e-16, 12.701705922157322]]) forces = [[-1.54929773e-32 -9.78503831e-33 -3.66938937e-33] [-2.28317561e-32 -5.46331306e-32 -3.01705348e-32] [-1.18235880e-32 -3.46553440e-33 1.63083972e-33] [-9.17347342e-33 5.38177107e-32 -2.12009163e-32] [ 4.40326724e-32 3.91401532e-32 7.17001161e-34] [-5.62639703e-32 -4.72943518e-32 -3.26167944e-32] [ 3.75093135e-32 -1.89585117e-32 6.11564895e-34] [-5.54485504e-32 5.44297216e-32 -2.44625958e-32]] stress = [-4.17863661e-14 -4.17863661e-14 -4.17863661e-14 -1.14796999e-29 -1.17624960e-62 8.00115408e-63] energy per atom = -3.3306690738754696e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0