element(s): ['Si'] AFLOW prototype label: A_cI12_229_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7307'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.25 0. 0.5 ]] spacegroup = 229 cell = [[6.7307, 0, 0], [0, 6.7307, 0], [0, 0, 6.7307]] ========================================= Step Time Energy fmax BFGS: 0 15:47:42 190.146759 20.035592 BFGS: 1 15:47:42 187.169701 19.659341 BFGS: 2 15:47:43 184.248711 19.288004 BFGS: 3 15:47:43 181.383058 18.921498 BFGS: 4 15:47:43 178.572024 18.559744 BFGS: 5 15:47:43 175.814901 18.202663 BFGS: 6 15:47:43 173.110994 17.850179 BFGS: 7 15:47:43 170.459621 17.502215 BFGS: 8 15:47:43 167.860107 17.158699 BFGS: 9 15:47:43 165.307046 16.887427 BFGS: 10 15:47:43 162.793685 16.624610 BFGS: 11 15:47:43 160.319499 16.365077 BFGS: 12 15:47:43 157.884000 16.108774 BFGS: 13 15:47:43 155.486707 15.855650 BFGS: 14 15:47:43 153.127148 15.605655 BFGS: 15 15:47:43 150.804856 15.358739 BFGS: 16 15:47:43 148.519374 15.114854 BFGS: 17 15:47:43 146.270251 14.873951 BFGS: 18 15:47:43 144.057042 14.635985 BFGS: 19 15:47:43 141.879310 14.400909 BFGS: 20 15:47:43 139.736626 14.168679 BFGS: 21 15:47:43 137.628566 13.939250 BFGS: 22 15:47:43 135.554713 13.712579 BFGS: 23 15:47:43 133.514657 13.488624 BFGS: 24 15:47:43 131.507992 13.267343 BFGS: 25 15:47:43 129.534322 13.048696 BFGS: 26 15:47:43 127.593253 12.832642 BFGS: 27 15:47:43 125.684401 12.619142 BFGS: 28 15:47:43 123.807385 12.408157 BFGS: 29 15:47:43 121.961830 12.199651 BFGS: 30 15:47:43 120.147367 11.993585 BFGS: 31 15:47:43 118.363634 11.789923 BFGS: 32 15:47:43 116.610272 11.588629 BFGS: 33 15:47:43 114.886928 11.389669 BFGS: 34 15:47:43 113.193256 11.193008 BFGS: 35 15:47:43 111.528912 10.998611 BFGS: 36 15:47:43 109.893561 10.806446 BFGS: 37 15:47:43 108.286868 10.616481 BFGS: 38 15:47:43 106.707581 10.447684 BFGS: 39 15:47:43 105.152203 10.290984 BFGS: 40 15:47:43 103.620197 10.136046 BFGS: 41 15:47:43 102.111302 9.982844 BFGS: 42 15:47:43 100.625258 9.831354 BFGS: 43 15:47:43 99.161811 9.681552 BFGS: 44 15:47:43 97.720709 9.533412 BFGS: 45 15:47:43 96.301705 9.386912 BFGS: 46 15:47:43 94.904554 9.242028 BFGS: 47 15:47:43 93.529017 9.098738 BFGS: 48 15:47:43 92.174854 8.957020 BFGS: 49 15:47:43 90.841833 8.816850 BFGS: 50 15:47:43 89.529723 8.678208 BFGS: 51 15:47:43 88.238295 8.541073 BFGS: 52 15:47:43 86.967326 8.405423 BFGS: 53 15:47:43 85.716595 8.271238 BFGS: 54 15:47:43 84.485883 8.138498 BFGS: 55 15:47:43 83.274974 8.007183 BFGS: 56 15:47:43 82.083657 7.877273 BFGS: 57 15:47:43 80.911723 7.748750 BFGS: 58 15:47:43 79.758964 7.621594 BFGS: 59 15:47:43 78.625177 7.495787 BFGS: 60 15:47:43 77.510161 7.371311 BFGS: 61 15:47:43 76.413718 7.248148 BFGS: 62 15:47:43 75.335652 7.126280 BFGS: 63 15:47:43 74.275770 7.005689 BFGS: 64 15:47:43 73.233882 6.886360 BFGS: 65 15:47:43 72.209800 6.768275 BFGS: 66 15:47:43 71.203338 6.651417 BFGS: 67 15:47:43 70.214314 6.535771 BFGS: 68 15:47:43 69.242547 6.421320 BFGS: 69 15:47:43 68.287859 6.308049 BFGS: 70 15:47:43 67.350074 6.195942 BFGS: 71 15:47:43 66.429018 6.084985 BFGS: 72 15:47:43 65.524521 5.975161 BFGS: 73 15:47:43 64.636414 5.866457 BFGS: 74 15:47:43 63.764529 5.758858 BFGS: 75 15:47:43 62.908702 5.652349 BFGS: 76 15:47:43 62.068770 5.546918 BFGS: 77 15:47:43 61.244573 5.442549 BFGS: 78 15:47:43 60.435953 5.339229 BFGS: 79 15:47:43 59.642753 5.236946 BFGS: 80 15:47:43 58.864818 5.135685 BFGS: 81 15:47:43 58.100176 5.068052 BFGS: 82 15:47:43 57.344157 5.012281 BFGS: 83 15:47:43 56.596464 4.957047 BFGS: 84 15:47:43 55.857016 4.902346 BFGS: 85 15:47:44 55.125734 4.848170 BFGS: 86 15:47:44 54.402539 4.794512 BFGS: 87 15:47:44 53.687355 4.741366 BFGS: 88 15:47:44 52.980104 4.688726 BFGS: 89 15:47:44 52.280712 4.636586 BFGS: 90 15:47:44 51.589104 4.584940 BFGS: 91 15:47:44 50.905206 4.533781 BFGS: 92 15:47:44 50.228945 4.483104 BFGS: 93 15:47:44 49.560250 4.432903 BFGS: 94 15:47:44 48.899051 4.383171 BFGS: 95 15:47:44 48.245276 4.333905 BFGS: 96 15:47:44 47.598856 4.285097 BFGS: 97 15:47:44 46.959724 4.236742 BFGS: 98 15:47:44 46.327811 4.188836 BFGS: 99 15:47:44 45.703051 4.141372 BFGS: 100 15:47:44 45.085378 4.094345 BFGS: 101 15:47:44 44.474726 4.047751 BFGS: 102 15:47:44 43.871031 4.001584 BFGS: 103 15:47:44 43.274229 3.955839 BFGS: 104 15:47:44 42.684258 3.910511 BFGS: 105 15:47:44 42.101055 3.865595 BFGS: 106 15:47:44 41.524559 3.821087 BFGS: 107 15:47:44 40.954709 3.776982 BFGS: 108 15:47:44 40.391445 3.733274 BFGS: 109 15:47:44 39.834707 3.689960 BFGS: 110 15:47:44 39.284437 3.647035 BFGS: 111 15:47:44 38.740577 3.604495 BFGS: 112 15:47:44 38.203070 3.562334 BFGS: 113 15:47:44 37.671858 3.520549 BFGS: 114 15:47:44 37.146887 3.479135 BFGS: 115 15:47:44 36.628099 3.438089 BFGS: 116 15:47:44 36.115442 3.397406 BFGS: 117 15:47:44 35.608859 3.357081 BFGS: 118 15:47:44 35.108299 3.317112 BFGS: 119 15:47:44 34.613708 3.277493 BFGS: 120 15:47:44 34.125034 3.238221 BFGS: 121 15:47:44 33.642225 3.199292 BFGS: 122 15:47:44 33.165229 3.160703 BFGS: 123 15:47:44 32.693997 3.122448 BFGS: 124 15:47:44 32.228478 3.084526 BFGS: 125 15:47:44 31.768623 3.046931 BFGS: 126 15:47:44 31.314383 3.009661 BFGS: 127 15:47:44 30.865709 2.972712 BFGS: 128 15:47:44 30.422553 2.936080 BFGS: 129 15:47:44 29.984869 2.899762 BFGS: 130 15:47:44 29.552609 2.863754 BFGS: 131 15:47:44 29.125727 2.828053 BFGS: 132 15:47:44 28.704178 2.792656 BFGS: 133 15:47:44 28.287915 2.757559 BFGS: 134 15:47:44 27.876895 2.722760 BFGS: 135 15:47:44 27.471073 2.688254 BFGS: 136 15:47:44 27.070404 2.654039 BFGS: 137 15:47:44 26.674847 2.620112 BFGS: 138 15:47:44 26.284357 2.586469 BFGS: 139 15:47:44 25.898892 2.553107 BFGS: 140 15:47:44 25.518410 2.520025 BFGS: 141 15:47:44 25.142871 2.487217 BFGS: 142 15:47:44 24.772232 2.454683 BFGS: 143 15:47:44 24.406452 2.422418 BFGS: 144 15:47:44 24.045493 2.390420 BFGS: 145 15:47:44 23.689313 2.358686 BFGS: 146 15:47:44 23.337874 2.327213 BFGS: 147 15:47:44 22.991136 2.295999 BFGS: 148 15:47:44 22.649061 2.265041 BFGS: 149 15:47:44 22.311611 2.234336 BFGS: 150 15:47:44 21.978748 2.203882 BFGS: 151 15:47:44 21.650434 2.173675 BFGS: 152 15:47:44 21.326633 2.143714 BFGS: 153 15:47:44 21.006984 2.119611 BFGS: 154 15:47:44 20.690711 2.097396 BFGS: 155 15:47:44 20.377756 2.075358 BFGS: 156 15:47:44 20.068094 2.053495 BFGS: 157 15:47:44 19.761699 2.031806 BFGS: 158 15:47:44 19.458544 2.010288 BFGS: 159 15:47:44 19.158604 1.988940 BFGS: 160 15:47:44 18.861854 1.967760 BFGS: 161 15:47:44 18.568268 1.946746 BFGS: 162 15:47:44 18.277821 1.925898 BFGS: 163 15:47:44 17.990490 1.905212 BFGS: 164 15:47:44 17.706250 1.884688 BFGS: 165 15:47:45 17.425076 1.864324 BFGS: 166 15:47:45 17.146944 1.844118 BFGS: 167 15:47:45 16.871832 1.824069 BFGS: 168 15:47:45 16.599716 1.804175 BFGS: 169 15:47:45 16.330572 1.784435 BFGS: 170 15:47:45 16.064378 1.764847 BFGS: 171 15:47:45 15.801110 1.745410 BFGS: 172 15:47:45 15.540747 1.726121 BFGS: 173 15:47:45 15.283266 1.706981 BFGS: 174 15:47:45 15.028645 1.687987 BFGS: 175 15:47:45 14.776863 1.669137 BFGS: 176 15:47:45 14.527897 1.650431 BFGS: 177 15:47:45 14.281727 1.631867 BFGS: 178 15:47:45 14.038330 1.613444 BFGS: 179 15:47:45 13.797686 1.595160 BFGS: 180 15:47:45 13.559775 1.577013 BFGS: 181 15:47:45 13.324576 1.559004 BFGS: 182 15:47:45 13.092067 1.541130 BFGS: 183 15:47:45 12.862230 1.523390 BFGS: 184 15:47:45 12.635044 1.505782 BFGS: 185 15:47:45 12.410489 1.488306 BFGS: 186 15:47:45 12.188545 1.470961 BFGS: 187 15:47:45 11.969194 1.453744 BFGS: 188 15:47:45 11.752416 1.436655 BFGS: 189 15:47:45 11.538191 1.419693 BFGS: 190 15:47:45 11.326501 1.402856 BFGS: 191 15:47:45 11.117328 1.386143 BFGS: 192 15:47:45 10.910652 1.369553 BFGS: 193 15:47:45 10.706456 1.353086 BFGS: 194 15:47:45 10.504721 1.336739 BFGS: 195 15:47:45 10.305428 1.320511 BFGS: 196 15:47:45 10.108561 1.304402 BFGS: 197 15:47:45 9.914102 1.288411 BFGS: 198 15:47:45 9.722032 1.272536 BFGS: 199 15:47:45 9.532335 1.256776 BFGS: 200 15:47:45 9.344994 1.241130 BFGS: 201 15:47:45 9.159991 1.225597 BFGS: 202 15:47:45 8.977309 1.210177 BFGS: 203 15:47:45 8.796932 1.194867 BFGS: 204 15:47:45 8.618843 1.179668 BFGS: 205 15:47:45 8.443026 1.164578 BFGS: 206 15:47:45 8.269464 1.149596 BFGS: 207 15:47:45 8.098142 1.134720 BFGS: 208 15:47:45 7.929043 1.119951 BFGS: 209 15:47:45 7.762151 1.105287 BFGS: 210 15:47:45 7.597452 1.090728 BFGS: 211 15:47:45 7.434928 1.076271 BFGS: 212 15:47:45 7.274565 1.061917 BFGS: 213 15:47:45 7.116348 1.047665 BFGS: 214 15:47:45 6.960260 1.033513 BFGS: 215 15:47:45 6.806289 1.019460 BFGS: 216 15:47:45 6.654417 1.005506 BFGS: 217 15:47:45 6.504632 0.991651 BFGS: 218 15:47:45 6.356917 0.977892 BFGS: 219 15:47:45 6.211260 0.964229 BFGS: 220 15:47:45 6.067644 0.950661 BFGS: 221 15:47:45 5.926056 0.937188 BFGS: 222 15:47:45 5.786483 0.923809 BFGS: 223 15:47:45 5.648909 0.910522 BFGS: 224 15:47:45 5.513322 0.897328 BFGS: 225 15:47:45 5.379706 0.884224 BFGS: 226 15:47:45 5.248050 0.871211 BFGS: 227 15:47:45 5.118339 0.858287 BFGS: 228 15:47:45 4.990559 0.845453 BFGS: 229 15:47:45 4.864698 0.832706 BFGS: 230 15:47:45 4.740743 0.820047 BFGS: 231 15:47:45 4.618680 0.807474 BFGS: 232 15:47:45 4.498497 0.794987 BFGS: 233 15:47:45 4.380180 0.782585 BFGS: 234 15:47:45 4.263717 0.770267 BFGS: 235 15:47:45 4.149096 0.758033 BFGS: 236 15:47:45 4.036303 0.745881 BFGS: 237 15:47:45 3.925327 0.733812 BFGS: 238 15:47:45 3.816155 0.721825 BFGS: 239 15:47:45 3.708776 0.709918 BFGS: 240 15:47:45 3.603176 0.698091 BFGS: 241 15:47:45 3.499344 0.686344 BFGS: 242 15:47:45 3.397269 0.674675 BFGS: 243 15:47:45 3.296938 0.663084 BFGS: 244 15:47:45 3.198340 0.651571 BFGS: 245 15:47:45 3.101463 0.640135 BFGS: 246 15:47:45 3.006295 0.628775 BFGS: 247 15:47:45 2.912826 0.617490 BFGS: 248 15:47:45 2.821045 0.606280 BFGS: 249 15:47:45 2.730939 0.595144 BFGS: 250 15:47:45 2.642498 0.584082 BFGS: 251 15:47:45 2.555710 0.573093 BFGS: 252 15:47:46 2.470566 0.562177 BFGS: 253 15:47:46 2.387054 0.551332 BFGS: 254 15:47:46 2.305163 0.540558 BFGS: 255 15:47:46 2.224883 0.529855 BFGS: 256 15:47:46 2.146203 0.519222 BFGS: 257 15:47:46 2.069113 0.508659 BFGS: 258 15:47:46 1.993602 0.498164 BFGS: 259 15:47:46 1.919660 0.487738 BFGS: 260 15:47:46 1.847277 0.477379 BFGS: 261 15:47:46 1.776443 0.467088 BFGS: 262 15:47:46 1.707147 0.456863 BFGS: 263 15:47:46 1.639381 0.446705 BFGS: 264 15:47:46 1.573133 0.436612 BFGS: 265 15:47:46 1.508394 0.426584 BFGS: 266 15:47:46 1.445154 0.416621 BFGS: 267 15:47:46 1.383404 0.406721 BFGS: 268 15:47:46 1.323135 0.396886 BFGS: 269 15:47:46 1.264336 0.387113 BFGS: 270 15:47:46 1.206998 0.377403 BFGS: 271 15:47:46 1.151112 0.367754 BFGS: 272 15:47:46 1.096668 0.358168 BFGS: 273 15:47:46 1.043658 0.348642 BFGS: 274 15:47:46 0.992073 0.339176 BFGS: 275 15:47:46 0.941902 0.329771 BFGS: 276 15:47:46 0.893138 0.320426 BFGS: 277 15:47:46 0.845772 0.311139 BFGS: 278 15:47:46 0.799794 0.301911 BFGS: 279 15:47:46 0.755195 0.292741 BFGS: 280 15:47:46 0.711968 0.283629 BFGS: 281 15:47:46 0.670104 0.274574 BFGS: 282 15:47:46 0.629593 0.265576 BFGS: 283 15:47:46 0.590428 0.256635 BFGS: 284 15:47:46 0.552600 0.247749 BFGS: 285 15:47:46 0.516101 0.238919 BFGS: 286 15:47:46 0.480922 0.230143 BFGS: 287 15:47:46 0.447055 0.221423 BFGS: 288 15:47:46 0.414492 0.212756 BFGS: 289 15:47:46 0.383225 0.204144 BFGS: 290 15:47:46 0.353246 0.195584 BFGS: 291 15:47:46 0.324547 0.187078 BFGS: 292 15:47:46 0.297120 0.178624 BFGS: 293 15:47:46 0.270957 0.170223 BFGS: 294 15:47:46 0.246051 0.161873 BFGS: 295 15:47:46 0.222393 0.153574 BFGS: 296 15:47:46 0.199976 0.145327 BFGS: 297 15:47:46 0.178793 0.137129 BFGS: 298 15:47:46 0.158835 0.128983 BFGS: 299 15:47:46 0.140095 0.120885 BFGS: 300 15:47:46 0.122567 0.112838 BFGS: 301 15:47:46 0.106241 0.104839 BFGS: 302 15:47:46 0.091112 0.096889 BFGS: 303 15:47:46 0.077172 0.088987 BFGS: 304 15:47:46 0.064414 0.081134 BFGS: 305 15:47:46 0.052830 0.073327 BFGS: 306 15:47:46 0.042413 0.065568 BFGS: 307 15:47:46 0.033157 0.057856 BFGS: 308 15:47:46 0.025054 0.050191 BFGS: 309 15:47:46 0.018097 0.042571 BFGS: 310 15:47:46 0.012280 0.034998 BFGS: 311 15:47:46 0.007596 0.027469 BFGS: 312 15:47:46 0.004037 0.019986 BFGS: 313 15:47:46 0.001598 0.012548 BFGS: 314 15:47:46 0.000271 0.005154 BFGS: 315 15:47:46 0.000000 0.000026 BFGS: 316 15:47:46 0.000000 0.000000 BFGS: 317 15:47:46 -0.000000 0.000000 Minimization converged after 317 steps. Maximum force component: 6.6791804726157e-30 eV/Angstrom Maximum stress component: 4.2925294370541856e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 1.68372713e-33 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [2.70218170e-34 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [0.00000000e+00 2.50000000e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 1.31231674e-33 2.50000000e-01]] cellpar = Cell([[15.556349186101821, 6.153911408476899e-32, -3.2098356919079414e-32], [6.684615385014757e-32, 15.556349186101821, 5.347368156586121e-18], [3.17066523705707e-32, 5.3473681565859245e-18, 15.556349186101821]]) forces = [[-2.60456081e-30 -2.74630839e-51 -7.98945033e-33] [ 1.05460744e-30 1.59789007e-32 2.39683510e-32] [-4.11971230e-64 -9.58734039e-32 -3.29557007e-50] [ 3.19578013e-32 9.90691840e-31 1.59789007e-32] [ 1.04217244e-63 1.75763737e-49 5.11324821e-31] [ 1.59789007e-32 3.19578013e-32 3.19578013e-31] [ 3.19578013e-32 5.52869963e-30 1.59789007e-32] [-2.87006624e-62 -6.67918047e-30 -2.29591381e-48] [-5.59261523e-31 1.59789007e-32 2.39683510e-32] [-3.83493616e-31 -2.74630839e-51 -7.98945033e-33] [ 5.53654107e-63 9.33744852e-49 2.71641311e-30] [ 1.59789007e-32 3.19578013e-32 -3.08392783e-30]] stress = [-4.29252944e-15 -4.29252944e-15 -4.29252944e-15 -3.09412060e-34 1.73101760e-63 -1.76630926e-64] energy per atom = -1.4802973661668753e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0