element(s): ['Si'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.657', '0.10135586'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.10135586 0.10135586 0.10135586]] spacegroup = 206 cell = [[6.657, 0, 0], [0, 6.657, 0], [0, 0, 6.657]] ========================================= Step Time Energy fmax BFGS: 0 15:53:11 67.001049 5.628261 BFGS: 1 15:53:12 66.146206 5.559216 BFGS: 2 15:53:12 65.302321 5.490854 BFGS: 3 15:53:12 64.469252 5.424124 BFGS: 4 15:53:12 63.646415 5.361521 BFGS: 5 15:53:12 62.833476 5.299530 BFGS: 6 15:53:12 62.030323 5.238142 BFGS: 7 15:53:12 61.236844 5.177349 BFGS: 8 15:53:12 60.452933 5.117144 BFGS: 9 15:53:12 59.678484 5.057521 BFGS: 10 15:53:12 58.913391 4.998471 BFGS: 11 15:53:12 58.157554 4.939987 BFGS: 12 15:53:12 57.410872 4.882063 BFGS: 13 15:53:12 56.673246 4.824692 BFGS: 14 15:53:12 55.944580 4.767867 BFGS: 15 15:53:12 55.224779 4.711581 BFGS: 16 15:53:12 54.513750 4.655827 BFGS: 17 15:53:12 53.811399 4.600600 BFGS: 18 15:53:12 53.117637 4.545893 BFGS: 19 15:53:12 52.432375 4.491700 BFGS: 20 15:53:12 51.755524 4.438015 BFGS: 21 15:53:12 51.086999 4.384831 BFGS: 22 15:53:12 50.426714 4.332143 BFGS: 23 15:53:12 49.774584 4.279945 BFGS: 24 15:53:12 49.130529 4.228231 BFGS: 25 15:53:12 48.494465 4.176995 BFGS: 26 15:53:12 47.866312 4.126232 BFGS: 27 15:53:12 47.245992 4.075937 BFGS: 28 15:53:12 46.633426 4.026103 BFGS: 29 15:53:12 46.028536 3.976726 BFGS: 30 15:53:12 45.431247 3.927801 BFGS: 31 15:53:12 44.841483 3.879321 BFGS: 32 15:53:12 44.259171 3.831283 BFGS: 33 15:53:12 43.684237 3.783681 BFGS: 34 15:53:12 43.116561 3.738026 BFGS: 35 15:53:12 42.555498 3.695433 BFGS: 36 15:53:12 42.000762 3.653218 BFGS: 37 15:53:12 41.452299 3.611377 BFGS: 38 15:53:12 40.910055 3.569905 BFGS: 39 15:53:12 40.373978 3.528797 BFGS: 40 15:53:12 39.844013 3.488050 BFGS: 41 15:53:12 39.320110 3.447660 BFGS: 42 15:53:12 38.802218 3.407621 BFGS: 43 15:53:12 38.290285 3.367932 BFGS: 44 15:53:12 37.784261 3.328586 BFGS: 45 15:53:12 37.284097 3.289582 BFGS: 46 15:53:12 36.789744 3.250913 BFGS: 47 15:53:12 36.301154 3.212578 BFGS: 48 15:53:12 35.818278 3.174571 BFGS: 49 15:53:12 35.341070 3.136890 BFGS: 50 15:53:12 34.869483 3.099531 BFGS: 51 15:53:12 34.403470 3.062489 BFGS: 52 15:53:12 33.942986 3.025762 BFGS: 53 15:53:12 33.487986 2.989346 BFGS: 54 15:53:12 33.038425 2.953238 BFGS: 55 15:53:12 32.594259 2.917434 BFGS: 56 15:53:12 32.155444 2.881930 BFGS: 57 15:53:12 31.721938 2.846724 BFGS: 58 15:53:12 31.293697 2.811813 BFGS: 59 15:53:12 30.870680 2.777192 BFGS: 60 15:53:12 30.452844 2.742859 BFGS: 61 15:53:12 30.040149 2.708810 BFGS: 62 15:53:12 29.632553 2.675043 BFGS: 63 15:53:12 29.230017 2.641555 BFGS: 64 15:53:12 28.832500 2.608342 BFGS: 65 15:53:12 28.439962 2.575402 BFGS: 66 15:53:12 28.052366 2.542731 BFGS: 67 15:53:12 27.669671 2.510326 BFGS: 68 15:53:12 27.291840 2.478186 BFGS: 69 15:53:12 26.918836 2.446307 BFGS: 70 15:53:12 26.550619 2.414685 BFGS: 71 15:53:12 26.187155 2.383320 BFGS: 72 15:53:12 25.828405 2.352207 BFGS: 73 15:53:12 25.474333 2.321344 BFGS: 74 15:53:12 25.124905 2.290728 BFGS: 75 15:53:12 24.780083 2.260358 BFGS: 76 15:53:12 24.439833 2.230230 BFGS: 77 15:53:12 24.104121 2.200341 BFGS: 78 15:53:12 23.772911 2.170690 BFGS: 79 15:53:12 23.446169 2.141274 BFGS: 80 15:53:12 23.123863 2.112090 BFGS: 81 15:53:12 22.805957 2.083136 BFGS: 82 15:53:12 22.492420 2.054410 BFGS: 83 15:53:12 22.183218 2.025909 BFGS: 84 15:53:12 21.878319 1.997631 BFGS: 85 15:53:13 21.577690 1.969574 BFGS: 86 15:53:13 21.281300 1.941735 BFGS: 87 15:53:13 20.989118 1.914113 BFGS: 88 15:53:13 20.701111 1.886704 BFGS: 89 15:53:13 20.417250 1.859508 BFGS: 90 15:53:13 20.137503 1.832521 BFGS: 91 15:53:13 19.861839 1.805742 BFGS: 92 15:53:13 19.590229 1.779169 BFGS: 93 15:53:13 19.322644 1.752799 BFGS: 94 15:53:13 19.059052 1.726631 BFGS: 95 15:53:13 18.799425 1.700663 BFGS: 96 15:53:13 18.543734 1.674892 BFGS: 97 15:53:13 18.291950 1.649317 BFGS: 98 15:53:13 18.044044 1.623935 BFGS: 99 15:53:13 17.799989 1.598746 BFGS: 100 15:53:13 17.559755 1.573746 BFGS: 101 15:53:13 17.323315 1.548935 BFGS: 102 15:53:13 17.090642 1.524310 BFGS: 103 15:53:13 16.861707 1.499870 BFGS: 104 15:53:13 16.636484 1.475612 BFGS: 105 15:53:13 16.414946 1.451536 BFGS: 106 15:53:13 16.197066 1.427639 BFGS: 107 15:53:13 15.982818 1.403919 BFGS: 108 15:53:13 15.772174 1.380376 BFGS: 109 15:53:13 15.565110 1.357006 BFGS: 110 15:53:13 15.361598 1.333810 BFGS: 111 15:53:13 15.161614 1.310784 BFGS: 112 15:53:13 14.965087 1.289608 BFGS: 113 15:53:13 14.771474 1.271709 BFGS: 114 15:53:13 14.580604 1.253941 BFGS: 115 15:53:13 14.392457 1.236303 BFGS: 116 15:53:13 14.207011 1.218793 BFGS: 117 15:53:13 14.024246 1.201411 BFGS: 118 15:53:13 13.844142 1.184154 BFGS: 119 15:53:13 13.666680 1.167023 BFGS: 120 15:53:13 13.491838 1.150016 BFGS: 121 15:53:13 13.319598 1.133131 BFGS: 122 15:53:13 13.149940 1.116368 BFGS: 123 15:53:13 12.982844 1.099726 BFGS: 124 15:53:13 12.818292 1.083203 BFGS: 125 15:53:13 12.656263 1.066799 BFGS: 126 15:53:13 12.496739 1.050512 BFGS: 127 15:53:13 12.339702 1.034341 BFGS: 128 15:53:13 12.185132 1.018285 BFGS: 129 15:53:13 12.033011 1.002344 BFGS: 130 15:53:13 11.883322 0.986516 BFGS: 131 15:53:13 11.736044 0.970800 BFGS: 132 15:53:13 11.591162 0.955196 BFGS: 133 15:53:13 11.448656 0.939701 BFGS: 134 15:53:13 11.308509 0.924316 BFGS: 135 15:53:13 11.170703 0.909040 BFGS: 136 15:53:13 11.035220 0.893870 BFGS: 137 15:53:13 10.902045 0.878807 BFGS: 138 15:53:13 10.771158 0.863850 BFGS: 139 15:53:13 10.642543 0.848997 BFGS: 140 15:53:13 10.516184 0.834248 BFGS: 141 15:53:13 10.392063 0.819602 BFGS: 142 15:53:13 10.270164 0.805057 BFGS: 143 15:53:13 10.150470 0.790614 BFGS: 144 15:53:13 10.032965 0.776270 BFGS: 145 15:53:13 9.917632 0.762026 BFGS: 146 15:53:13 9.804456 0.747881 BFGS: 147 15:53:13 9.693420 0.733833 BFGS: 148 15:53:13 9.584508 0.719882 BFGS: 149 15:53:13 9.477705 0.706027 BFGS: 150 15:53:13 9.372996 0.692266 BFGS: 151 15:53:13 9.270364 0.678601 BFGS: 152 15:53:13 9.169794 0.665028 BFGS: 153 15:53:13 9.071071 0.654831 BFGS: 154 15:53:13 8.973697 0.646684 BFGS: 155 15:53:13 8.877285 0.641383 BFGS: 156 15:53:13 8.781679 0.636117 BFGS: 157 15:53:13 8.686873 0.630886 BFGS: 158 15:53:13 8.592862 0.625689 BFGS: 159 15:53:13 8.499638 0.620526 BFGS: 160 15:53:13 8.407198 0.615397 BFGS: 161 15:53:13 8.315535 0.610301 BFGS: 162 15:53:13 8.224644 0.605238 BFGS: 163 15:53:13 8.134519 0.600208 BFGS: 164 15:53:13 8.045155 0.595211 BFGS: 165 15:53:13 7.956547 0.590246 BFGS: 166 15:53:13 7.868688 0.585313 BFGS: 167 15:53:13 7.781575 0.580412 BFGS: 168 15:53:13 7.695201 0.575542 BFGS: 169 15:53:13 7.609561 0.570704 BFGS: 170 15:53:13 7.524651 0.565897 BFGS: 171 15:53:13 7.440465 0.561120 BFGS: 172 15:53:13 7.356997 0.556374 BFGS: 173 15:53:13 7.274244 0.551659 BFGS: 174 15:53:13 7.192200 0.546973 BFGS: 175 15:53:13 7.110860 0.542317 BFGS: 176 15:53:13 7.030220 0.537691 BFGS: 177 15:53:13 6.950274 0.533094 BFGS: 178 15:53:13 6.871017 0.528526 BFGS: 179 15:53:13 6.792446 0.523987 BFGS: 180 15:53:13 6.714554 0.519477 BFGS: 181 15:53:14 6.637339 0.514995 BFGS: 182 15:53:14 6.560794 0.510541 BFGS: 183 15:53:14 6.484916 0.506115 BFGS: 184 15:53:14 6.409700 0.501716 BFGS: 185 15:53:14 6.335141 0.497345 BFGS: 186 15:53:14 6.261235 0.493002 BFGS: 187 15:53:14 6.187978 0.488685 BFGS: 188 15:53:14 6.115364 0.484396 BFGS: 189 15:53:14 6.043391 0.480133 BFGS: 190 15:53:14 5.972054 0.475896 BFGS: 191 15:53:14 5.901347 0.471686 BFGS: 192 15:53:14 5.831268 0.467501 BFGS: 193 15:53:14 5.761812 0.463343 BFGS: 194 15:53:14 5.692975 0.459210 BFGS: 195 15:53:14 5.624753 0.455102 BFGS: 196 15:53:14 5.557141 0.451020 BFGS: 197 15:53:14 5.490136 0.446962 BFGS: 198 15:53:14 5.423734 0.442930 BFGS: 199 15:53:14 5.357931 0.438922 BFGS: 200 15:53:14 5.292723 0.434938 BFGS: 201 15:53:14 5.228105 0.430979 BFGS: 202 15:53:14 5.164075 0.427044 BFGS: 203 15:53:14 5.100629 0.423132 BFGS: 204 15:53:14 5.037762 0.419245 BFGS: 205 15:53:14 4.975471 0.415380 BFGS: 206 15:53:14 4.913752 0.411539 BFGS: 207 15:53:14 4.852602 0.407722 BFGS: 208 15:53:14 4.792017 0.403927 BFGS: 209 15:53:14 4.731994 0.400155 BFGS: 210 15:53:14 4.672528 0.396406 BFGS: 211 15:53:14 4.613616 0.392679 BFGS: 212 15:53:14 4.555256 0.388974 BFGS: 213 15:53:14 4.497443 0.385292 BFGS: 214 15:53:14 4.440174 0.381631 BFGS: 215 15:53:14 4.383445 0.377992 BFGS: 216 15:53:14 4.327253 0.374375 BFGS: 217 15:53:14 4.271596 0.370779 BFGS: 218 15:53:14 4.216469 0.367205 BFGS: 219 15:53:14 4.161869 0.363652 BFGS: 220 15:53:14 4.107794 0.360119 BFGS: 221 15:53:14 4.054239 0.356608 BFGS: 222 15:53:14 4.001202 0.353117 BFGS: 223 15:53:14 3.948679 0.349647 BFGS: 224 15:53:14 3.896668 0.346197 BFGS: 225 15:53:14 3.845165 0.342767 BFGS: 226 15:53:14 3.794167 0.339357 BFGS: 227 15:53:14 3.743672 0.335967 BFGS: 228 15:53:14 3.693675 0.332597 BFGS: 229 15:53:14 3.644175 0.329247 BFGS: 230 15:53:14 3.595168 0.325916 BFGS: 231 15:53:14 3.546652 0.322604 BFGS: 232 15:53:14 3.498622 0.319312 BFGS: 233 15:53:14 3.451077 0.316038 BFGS: 234 15:53:14 3.404014 0.312784 BFGS: 235 15:53:14 3.357430 0.309548 BFGS: 236 15:53:14 3.311322 0.306331 BFGS: 237 15:53:14 3.265686 0.303132 BFGS: 238 15:53:14 3.220522 0.299952 BFGS: 239 15:53:14 3.175825 0.296790 BFGS: 240 15:53:14 3.131593 0.293646 BFGS: 241 15:53:14 3.087824 0.290520 BFGS: 242 15:53:14 3.044514 0.287412 BFGS: 243 15:53:14 3.001661 0.284321 BFGS: 244 15:53:14 2.959263 0.281248 BFGS: 245 15:53:14 2.917316 0.278193 BFGS: 246 15:53:14 2.875819 0.275155 BFGS: 247 15:53:14 2.834769 0.272134 BFGS: 248 15:53:14 2.794162 0.269130 BFGS: 249 15:53:14 2.753998 0.266143 BFGS: 250 15:53:14 2.714273 0.263173 BFGS: 251 15:53:14 2.674984 0.260220 BFGS: 252 15:53:14 2.636130 0.257283 BFGS: 253 15:53:14 2.597708 0.254363 BFGS: 254 15:53:14 2.559715 0.251459 BFGS: 255 15:53:14 2.522150 0.248572 BFGS: 256 15:53:14 2.485009 0.245700 BFGS: 257 15:53:14 2.448290 0.242845 BFGS: 258 15:53:14 2.411992 0.240005 BFGS: 259 15:53:14 2.376112 0.237182 BFGS: 260 15:53:14 2.340647 0.234373 BFGS: 261 15:53:14 2.305596 0.231581 BFGS: 262 15:53:14 2.270956 0.228804 BFGS: 263 15:53:14 2.236724 0.226042 BFGS: 264 15:53:14 2.202899 0.223296 BFGS: 265 15:53:14 2.169479 0.220565 BFGS: 266 15:53:14 2.136461 0.217848 BFGS: 267 15:53:14 2.103843 0.215147 BFGS: 268 15:53:14 2.071609 0.212748 BFGS: 269 15:53:14 2.039729 0.210481 BFGS: 270 15:53:14 2.008205 0.208229 BFGS: 271 15:53:14 1.977033 0.205992 BFGS: 272 15:53:14 1.946211 0.203769 BFGS: 273 15:53:14 1.915735 0.201561 BFGS: 274 15:53:14 1.885602 0.199368 BFGS: 275 15:53:14 1.855810 0.197188 BFGS: 276 15:53:14 1.826356 0.195023 BFGS: 277 15:53:14 1.797236 0.192872 BFGS: 278 15:53:14 1.768448 0.190736 BFGS: 279 15:53:14 1.739990 0.188613 BFGS: 280 15:53:14 1.711857 0.186504 BFGS: 281 15:53:14 1.684048 0.184410 BFGS: 282 15:53:14 1.656560 0.182329 BFGS: 283 15:53:14 1.629389 0.180261 BFGS: 284 15:53:14 1.602534 0.178208 BFGS: 285 15:53:14 1.575990 0.176168 BFGS: 286 15:53:14 1.549756 0.174141 BFGS: 287 15:53:14 1.523829 0.172128 BFGS: 288 15:53:14 1.498206 0.170128 BFGS: 289 15:53:14 1.472883 0.168141 BFGS: 290 15:53:14 1.447860 0.166168 BFGS: 291 15:53:14 1.423132 0.164207 BFGS: 292 15:53:14 1.398698 0.162260 BFGS: 293 15:53:14 1.374554 0.160325 BFGS: 294 15:53:14 1.350698 0.158404 BFGS: 295 15:53:15 1.327127 0.156495 BFGS: 296 15:53:15 1.303839 0.154598 BFGS: 297 15:53:15 1.280831 0.152715 BFGS: 298 15:53:15 1.258100 0.150843 BFGS: 299 15:53:15 1.235645 0.148985 BFGS: 300 15:53:15 1.213462 0.147138 BFGS: 301 15:53:15 1.191548 0.145304 BFGS: 302 15:53:15 1.169902 0.143482 BFGS: 303 15:53:15 1.148521 0.141673 BFGS: 304 15:53:15 1.127403 0.139875 BFGS: 305 15:53:15 1.106544 0.138089 BFGS: 306 15:53:15 1.085944 0.136315 BFGS: 307 15:53:15 1.065598 0.134553 BFGS: 308 15:53:15 1.045505 0.132803 BFGS: 309 15:53:15 1.025663 0.131065 BFGS: 310 15:53:15 1.006068 0.129338 BFGS: 311 15:53:15 0.986720 0.127622 BFGS: 312 15:53:15 0.967615 0.125918 BFGS: 313 15:53:15 0.948751 0.124226 BFGS: 314 15:53:15 0.930127 0.122544 BFGS: 315 15:53:15 0.911739 0.120874 BFGS: 316 15:53:15 0.893586 0.119215 BFGS: 317 15:53:15 0.875665 0.117567 BFGS: 318 15:53:15 0.857974 0.115930 BFGS: 319 15:53:15 0.840512 0.114304 BFGS: 320 15:53:15 0.823275 0.112689 BFGS: 321 15:53:15 0.806263 0.111085 BFGS: 322 15:53:15 0.789472 0.109491 BFGS: 323 15:53:15 0.772899 0.108024 BFGS: 324 15:53:15 0.756526 0.106686 BFGS: 325 15:53:15 0.740352 0.105354 BFGS: 326 15:53:15 0.724376 0.104029 BFGS: 327 15:53:15 0.708598 0.102709 BFGS: 328 15:53:15 0.693017 0.101396 BFGS: 329 15:53:15 0.677631 0.100090 BFGS: 330 15:53:15 0.662439 0.098789 BFGS: 331 15:53:15 0.647442 0.097495 BFGS: 332 15:53:15 0.632638 0.096207 BFGS: 333 15:53:15 0.618026 0.094924 BFGS: 334 15:53:15 0.603605 0.093648 BFGS: 335 15:53:15 0.589375 0.092378 BFGS: 336 15:53:15 0.575334 0.091114 BFGS: 337 15:53:15 0.561482 0.089856 BFGS: 338 15:53:15 0.547818 0.088603 BFGS: 339 15:53:15 0.534342 0.087357 BFGS: 340 15:53:15 0.521051 0.086116 BFGS: 341 15:53:15 0.507947 0.084881 BFGS: 342 15:53:15 0.495027 0.083651 BFGS: 343 15:53:15 0.482291 0.082428 BFGS: 344 15:53:15 0.469739 0.081210 BFGS: 345 15:53:15 0.457368 0.079998 BFGS: 346 15:53:15 0.445180 0.078791 BFGS: 347 15:53:15 0.433173 0.077590 BFGS: 348 15:53:15 0.421345 0.076394 BFGS: 349 15:53:15 0.409697 0.075204 BFGS: 350 15:53:15 0.398228 0.074019 BFGS: 351 15:53:15 0.386937 0.072839 BFGS: 352 15:53:15 0.375823 0.071665 BFGS: 353 15:53:15 0.364885 0.070497 BFGS: 354 15:53:15 0.354123 0.069333 BFGS: 355 15:53:15 0.343537 0.068175 BFGS: 356 15:53:15 0.333124 0.067022 BFGS: 357 15:53:15 0.322886 0.065874 BFGS: 358 15:53:15 0.312820 0.064732 BFGS: 359 15:53:15 0.302926 0.063594 BFGS: 360 15:53:15 0.293205 0.062462 BFGS: 361 15:53:15 0.283653 0.061335 BFGS: 362 15:53:15 0.274273 0.060213 BFGS: 363 15:53:15 0.265061 0.059096 BFGS: 364 15:53:15 0.256019 0.057983 BFGS: 365 15:53:15 0.247145 0.056876 BFGS: 366 15:53:15 0.238438 0.055774 BFGS: 367 15:53:15 0.229899 0.054676 BFGS: 368 15:53:15 0.221526 0.053584 BFGS: 369 15:53:15 0.213318 0.052496 BFGS: 370 15:53:15 0.205275 0.051413 BFGS: 371 15:53:15 0.197397 0.050335 BFGS: 372 15:53:15 0.189682 0.049262 BFGS: 373 15:53:15 0.182131 0.048193 BFGS: 374 15:53:15 0.174742 0.047129 BFGS: 375 15:53:15 0.167515 0.046070 BFGS: 376 15:53:15 0.160449 0.045015 BFGS: 377 15:53:15 0.153544 0.043965 BFGS: 378 15:53:15 0.146800 0.042919 BFGS: 379 15:53:15 0.140214 0.041878 BFGS: 380 15:53:15 0.133788 0.040842 BFGS: 381 15:53:15 0.127520 0.039810 BFGS: 382 15:53:15 0.121409 0.038782 BFGS: 383 15:53:15 0.115456 0.037759 BFGS: 384 15:53:15 0.109659 0.036741 BFGS: 385 15:53:15 0.104019 0.035727 BFGS: 386 15:53:15 0.098534 0.034717 BFGS: 387 15:53:15 0.093204 0.033711 BFGS: 388 15:53:15 0.088028 0.032710 BFGS: 389 15:53:15 0.083006 0.031713 BFGS: 390 15:53:15 0.078137 0.030721 BFGS: 391 15:53:15 0.073421 0.029732 BFGS: 392 15:53:15 0.068857 0.028748 BFGS: 393 15:53:15 0.064444 0.027768 BFGS: 394 15:53:15 0.060183 0.026792 BFGS: 395 15:53:15 0.056072 0.025821 BFGS: 396 15:53:15 0.052111 0.024853 BFGS: 397 15:53:15 0.048300 0.023890 BFGS: 398 15:53:15 0.044637 0.022930 BFGS: 399 15:53:15 0.041123 0.021975 BFGS: 400 15:53:15 0.037757 0.021024 BFGS: 401 15:53:15 0.034538 0.020077 BFGS: 402 15:53:15 0.031467 0.019133 BFGS: 403 15:53:15 0.028541 0.018194 BFGS: 404 15:53:15 0.025762 0.017259 BFGS: 405 15:53:15 0.023127 0.016328 BFGS: 406 15:53:15 0.020638 0.015400 BFGS: 407 15:53:15 0.018293 0.014477 BFGS: 408 15:53:15 0.016092 0.013557 BFGS: 409 15:53:15 0.014034 0.012641 BFGS: 410 15:53:15 0.012119 0.011729 BFGS: 411 15:53:15 0.010346 0.010821 BFGS: 412 15:53:15 0.008715 0.009916 BFGS: 413 15:53:15 0.007226 0.009016 BFGS: 414 15:53:15 0.005878 0.008119 BFGS: 415 15:53:15 0.004670 0.007225 BFGS: 416 15:53:16 0.003601 0.006336 BFGS: 417 15:53:16 0.002673 0.005450 BFGS: 418 15:53:16 0.001883 0.004568 BFGS: 419 15:53:16 0.001232 0.003690 BFGS: 420 15:53:16 0.000719 0.002815 BFGS: 421 15:53:16 0.000344 0.001943 BFGS: 422 15:53:16 0.000106 0.001076 BFGS: 423 15:53:16 0.000004 0.000212 BFGS: 424 15:53:16 0.000000 0.000000 BFGS: 425 15:53:16 0.000000 0.000000 Minimization converged after 425 steps. Maximum force component: 2.478810006900262e-11 eV/Angstrom Maximum stress component: 1.8955787265138415e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.13884245 0.13884245 0.13884245] [0.36115755 0.86115755 0.63884245] [0.86115755 0.63884245 0.36115755] [0.63884245 0.36115755 0.86115755] [0.63884245 0.63884245 0.63884245] [0.86115755 0.36115755 0.13884245] [0.36115755 0.13884245 0.86115755] [0.13884245 0.86115755 0.36115755] [0.86115755 0.86115755 0.86115755] [0.63884245 0.13884245 0.36115755] [0.13884245 0.36115755 0.63884245] [0.36115755 0.63884245 0.13884245] [0.36115755 0.36115755 0.36115755] [0.13884245 0.63884245 0.86115755] [0.63884245 0.86115755 0.13884245] [0.86115755 0.13884245 0.63884245]] cellpar = Cell([[15.461831842331057, -2.4520124057750916e-37, 0.0], [1.2467365660884759e-36, 15.461831842331057, 0.0], [0.0, 0.0, 15.461831842331057]]) forces = [[ 2.47881001e-11 2.47881001e-11 2.47881001e-11] [-2.47881001e-11 -2.47881001e-11 2.47881001e-11] [-2.47881001e-11 2.47881001e-11 -2.47881001e-11] [ 2.47881001e-11 -2.47881001e-11 -2.47881001e-11] [ 2.47881001e-11 2.47881001e-11 2.47881001e-11] [-2.47881001e-11 -2.47881001e-11 2.47881001e-11] [-2.47881001e-11 2.47881001e-11 -2.47881001e-11] [ 2.47881001e-11 -2.47881001e-11 -2.47881001e-11] [-2.47881001e-11 -2.47881001e-11 -2.47881001e-11] [ 2.47881001e-11 2.47881001e-11 -2.47881001e-11] [ 2.47881001e-11 -2.47881001e-11 2.47881001e-11] [-2.47881001e-11 2.47881001e-11 2.47881001e-11] [-2.47881001e-11 -2.47881001e-11 -2.47881001e-11] [ 2.47881001e-11 2.47881001e-11 -2.47881001e-11] [ 2.47881001e-11 -2.47881001e-11 2.47881001e-11] [-2.47881001e-11 2.47881001e-11 2.47881001e-11]] stress = [-1.89557873e-12 -1.89557873e-12 -1.89557873e-12 0.00000000e+00 0.00000000e+00 -1.07413120e-36] energy per atom = 5.551115123125783e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0