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_NakanoKaliaVashishta_1994_SiO__SM_503555646986_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 15:53:11 334.916748 28.133881 BFGS: 1 15:53:11 330.643657 27.788748 BFGS: 2 15:53:11 326.430893 27.447321 BFGS: 3 15:53:11 322.276576 27.114177 BFGS: 4 15:53:11 318.176833 26.801887 BFGS: 5 15:53:11 314.129076 26.492797 BFGS: 6 15:53:11 310.132138 26.186845 BFGS: 7 15:53:11 306.184967 25.883975 BFGS: 8 15:53:11 302.286613 25.584132 BFGS: 9 15:53:11 298.436204 25.287265 BFGS: 10 15:53:11 294.632936 24.993326 BFGS: 11 15:53:11 290.876065 24.702269 BFGS: 12 15:53:11 287.164893 24.414049 BFGS: 13 15:53:11 283.498768 24.128623 BFGS: 14 15:53:11 279.877069 23.845951 BFGS: 15 15:53:11 276.299212 23.565993 BFGS: 16 15:53:11 272.764637 23.288712 BFGS: 17 15:53:11 269.272810 23.014069 BFGS: 18 15:53:11 265.823219 22.742028 BFGS: 19 15:53:11 262.415370 22.472556 BFGS: 20 15:53:11 259.048786 22.205618 BFGS: 21 15:53:11 255.723007 21.941181 BFGS: 22 15:53:11 252.437585 21.679212 BFGS: 23 15:53:11 249.192087 21.419680 BFGS: 24 15:53:11 245.986089 21.162554 BFGS: 25 15:53:11 242.819181 20.907803 BFGS: 26 15:53:11 239.690958 20.655399 BFGS: 27 15:53:11 236.601029 20.405313 BFGS: 28 15:53:11 233.549007 20.157515 BFGS: 29 15:53:12 230.534518 19.911978 BFGS: 30 15:53:12 227.557190 19.668675 BFGS: 31 15:53:12 224.616661 19.427578 BFGS: 32 15:53:12 221.712575 19.188662 BFGS: 33 15:53:12 218.844581 18.951901 BFGS: 34 15:53:12 216.012337 18.717269 BFGS: 35 15:53:12 213.215502 18.484740 BFGS: 36 15:53:12 210.453745 18.254292 BFGS: 37 15:53:12 207.726736 18.025898 BFGS: 38 15:53:12 205.033176 17.814672 BFGS: 39 15:53:12 202.367925 17.608631 BFGS: 40 15:53:12 199.730248 17.404555 BFGS: 41 15:53:12 197.120133 17.202408 BFGS: 42 15:53:12 194.537564 17.002153 BFGS: 43 15:53:12 191.982516 16.803756 BFGS: 44 15:53:12 189.454957 16.607184 BFGS: 45 15:53:12 186.954841 16.412406 BFGS: 46 15:53:12 184.482116 16.219392 BFGS: 47 15:53:12 182.036715 16.028111 BFGS: 48 15:53:12 179.618563 15.838537 BFGS: 49 15:53:12 177.227575 15.650642 BFGS: 50 15:53:12 174.863656 15.464401 BFGS: 51 15:53:12 172.526700 15.279790 BFGS: 52 15:53:12 170.216597 15.096784 BFGS: 53 15:53:12 167.933226 14.915360 BFGS: 54 15:53:12 165.676459 14.735496 BFGS: 55 15:53:12 163.446164 14.557170 BFGS: 56 15:53:12 161.242202 14.380363 BFGS: 57 15:53:12 159.064428 14.205052 BFGS: 58 15:53:12 156.912696 14.031220 BFGS: 59 15:53:12 154.786853 13.858847 BFGS: 60 15:53:12 152.686744 13.687914 BFGS: 61 15:53:12 150.612212 13.518403 BFGS: 62 15:53:12 148.563095 13.350297 BFGS: 63 15:53:12 146.539231 13.183579 BFGS: 64 15:53:12 144.540457 13.018232 BFGS: 65 15:53:12 142.566607 12.854239 BFGS: 66 15:53:12 140.617515 12.691585 BFGS: 67 15:53:12 138.693014 12.530254 BFGS: 68 15:53:12 136.792935 12.370230 BFGS: 69 15:53:12 134.917111 12.211499 BFGS: 70 15:53:12 133.065373 12.054047 BFGS: 71 15:53:12 131.237553 11.897858 BFGS: 72 15:53:12 129.433483 11.742919 BFGS: 73 15:53:12 127.652995 11.589215 BFGS: 74 15:53:12 125.895920 11.436734 BFGS: 75 15:53:12 124.162091 11.285462 BFGS: 76 15:53:12 122.451342 11.135386 BFGS: 77 15:53:12 120.763506 10.986493 BFGS: 78 15:53:12 119.098417 10.838770 BFGS: 79 15:53:12 117.455911 10.692206 BFGS: 80 15:53:12 115.835822 10.546787 BFGS: 81 15:53:12 114.237987 10.402502 BFGS: 82 15:53:12 112.662244 10.259340 BFGS: 83 15:53:12 111.108430 10.117288 BFGS: 84 15:53:12 109.576384 9.976336 BFGS: 85 15:53:12 108.065944 9.836471 BFGS: 86 15:53:12 106.576953 9.697684 BFGS: 87 15:53:12 105.109250 9.559963 BFGS: 88 15:53:12 103.662679 9.423298 BFGS: 89 15:53:12 102.237081 9.287678 BFGS: 90 15:53:12 100.832300 9.153092 BFGS: 91 15:53:12 99.448182 9.019532 BFGS: 92 15:53:12 98.084571 8.886986 BFGS: 93 15:53:12 96.741315 8.755445 BFGS: 94 15:53:12 95.418260 8.624899 BFGS: 95 15:53:12 94.115255 8.495338 BFGS: 96 15:53:12 92.832148 8.366754 BFGS: 97 15:53:12 91.568790 8.239136 BFGS: 98 15:53:12 90.325031 8.112476 BFGS: 99 15:53:12 89.100724 7.986765 BFGS: 100 15:53:12 87.895721 7.861994 BFGS: 101 15:53:12 86.709875 7.738153 BFGS: 102 15:53:12 85.543041 7.615235 BFGS: 103 15:53:12 84.395075 7.493231 BFGS: 104 15:53:12 83.265832 7.372133 BFGS: 105 15:53:12 82.155170 7.251931 BFGS: 106 15:53:12 81.062948 7.132618 BFGS: 107 15:53:12 79.989023 7.014187 BFGS: 108 15:53:12 78.933257 6.896628 BFGS: 109 15:53:12 77.895510 6.779934 BFGS: 110 15:53:12 76.875644 6.664097 BFGS: 111 15:53:12 75.873523 6.549110 BFGS: 112 15:53:12 74.888698 6.444986 BFGS: 113 15:53:12 73.918465 6.355558 BFGS: 114 15:53:12 72.962194 6.266780 BFGS: 115 15:53:12 72.019745 6.178647 BFGS: 116 15:53:12 71.090984 6.091153 BFGS: 117 15:53:12 70.175780 6.004293 BFGS: 118 15:53:12 69.274006 5.918062 BFGS: 119 15:53:12 68.385539 5.832454 BFGS: 120 15:53:12 67.510258 5.747465 BFGS: 121 15:53:12 66.648046 5.663087 BFGS: 122 15:53:12 65.798787 5.579317 BFGS: 123 15:53:12 64.962370 5.496149 BFGS: 124 15:53:12 64.138686 5.413578 BFGS: 125 15:53:12 63.327626 5.331599 BFGS: 126 15:53:12 62.529085 5.250206 BFGS: 127 15:53:12 61.742960 5.169395 BFGS: 128 15:53:12 60.969150 5.089160 BFGS: 129 15:53:12 60.207554 5.009496 BFGS: 130 15:53:12 59.458075 4.930399 BFGS: 131 15:53:12 58.720617 4.851863 BFGS: 132 15:53:12 57.995084 4.773884 BFGS: 133 15:53:12 57.281383 4.696456 BFGS: 134 15:53:12 56.579423 4.619575 BFGS: 135 15:53:12 55.889112 4.543237 BFGS: 136 15:53:12 55.210361 4.467436 BFGS: 137 15:53:12 54.543083 4.392167 BFGS: 138 15:53:12 53.887190 4.317427 BFGS: 139 15:53:12 53.242596 4.243210 BFGS: 140 15:53:12 52.609217 4.169512 BFGS: 141 15:53:12 51.986970 4.096328 BFGS: 142 15:53:13 51.375771 4.023655 BFGS: 143 15:53:13 50.775540 3.951487 BFGS: 144 15:53:13 50.186195 3.879820 BFGS: 145 15:53:13 49.607657 3.808650 BFGS: 146 15:53:13 49.039847 3.737973 BFGS: 147 15:53:13 48.482688 3.667784 BFGS: 148 15:53:13 47.936103 3.598080 BFGS: 149 15:53:13 47.400015 3.528855 BFGS: 150 15:53:13 46.874349 3.460106 BFGS: 151 15:53:13 46.359031 3.391829 BFGS: 152 15:53:13 45.853617 3.334026 BFGS: 153 15:53:13 45.356105 3.286117 BFGS: 154 15:53:13 44.866159 3.238773 BFGS: 155 15:53:13 44.382852 3.206028 BFGS: 156 15:53:13 43.903724 3.179712 BFGS: 157 15:53:13 43.428527 3.153569 BFGS: 158 15:53:13 42.957238 3.127597 BFGS: 159 15:53:13 42.489830 3.101796 BFGS: 160 15:53:13 42.026279 3.076163 BFGS: 161 15:53:13 41.566559 3.050698 BFGS: 162 15:53:13 41.110646 3.025399 BFGS: 163 15:53:13 40.658515 3.000264 BFGS: 164 15:53:13 40.210142 2.975292 BFGS: 165 15:53:13 39.765503 2.950483 BFGS: 166 15:53:13 39.324574 2.925833 BFGS: 167 15:53:13 38.887330 2.901343 BFGS: 168 15:53:13 38.453749 2.877011 BFGS: 169 15:53:13 38.023807 2.852835 BFGS: 170 15:53:13 37.597481 2.828815 BFGS: 171 15:53:13 37.174747 2.804948 BFGS: 172 15:53:13 36.755583 2.781234 BFGS: 173 15:53:13 36.339966 2.757672 BFGS: 174 15:53:13 35.927874 2.734260 BFGS: 175 15:53:13 35.519284 2.710997 BFGS: 176 15:53:13 35.114174 2.687881 BFGS: 177 15:53:13 34.712522 2.664912 BFGS: 178 15:53:13 34.314307 2.642089 BFGS: 179 15:53:13 33.919506 2.619409 BFGS: 180 15:53:13 33.528098 2.596873 BFGS: 181 15:53:13 33.140063 2.574479 BFGS: 182 15:53:13 32.755377 2.552225 BFGS: 183 15:53:13 32.374022 2.530111 BFGS: 184 15:53:13 31.995975 2.508135 BFGS: 185 15:53:13 31.621217 2.486297 BFGS: 186 15:53:13 31.249727 2.464595 BFGS: 187 15:53:13 30.881483 2.443028 BFGS: 188 15:53:13 30.516468 2.421596 BFGS: 189 15:53:13 30.154659 2.400296 BFGS: 190 15:53:13 29.796038 2.379128 BFGS: 191 15:53:13 29.440584 2.358092 BFGS: 192 15:53:13 29.088278 2.337185 BFGS: 193 15:53:13 28.739102 2.316407 BFGS: 194 15:53:13 28.393034 2.295757 BFGS: 195 15:53:13 28.050057 2.275234 BFGS: 196 15:53:13 27.710151 2.254837 BFGS: 197 15:53:13 27.373298 2.234564 BFGS: 198 15:53:13 27.039479 2.214416 BFGS: 199 15:53:13 26.708675 2.194390 BFGS: 200 15:53:13 26.380868 2.174487 BFGS: 201 15:53:13 26.056040 2.154704 BFGS: 202 15:53:13 25.734172 2.135042 BFGS: 203 15:53:13 25.415247 2.115498 BFGS: 204 15:53:13 25.099247 2.096073 BFGS: 205 15:53:13 24.786155 2.076766 BFGS: 206 15:53:13 24.475951 2.057575 BFGS: 207 15:53:13 24.168621 2.038499 BFGS: 208 15:53:13 23.864145 2.019538 BFGS: 209 15:53:13 23.562506 2.000691 BFGS: 210 15:53:13 23.263689 1.981956 BFGS: 211 15:53:13 22.967675 1.963334 BFGS: 212 15:53:13 22.674449 1.944823 BFGS: 213 15:53:13 22.383992 1.926422 BFGS: 214 15:53:13 22.096290 1.908131 BFGS: 215 15:53:13 21.811326 1.889949 BFGS: 216 15:53:13 21.529082 1.871874 BFGS: 217 15:53:13 21.249544 1.853906 BFGS: 218 15:53:13 20.972695 1.836045 BFGS: 219 15:53:13 20.698519 1.818289 BFGS: 220 15:53:13 20.427001 1.800638 BFGS: 221 15:53:13 20.158124 1.783090 BFGS: 222 15:53:13 19.891874 1.765646 BFGS: 223 15:53:13 19.628234 1.748304 BFGS: 224 15:53:13 19.367190 1.731063 BFGS: 225 15:53:13 19.108726 1.713924 BFGS: 226 15:53:13 18.852828 1.696884 BFGS: 227 15:53:13 18.599479 1.679944 BFGS: 228 15:53:13 18.348666 1.663102 BFGS: 229 15:53:13 18.100374 1.646358 BFGS: 230 15:53:13 17.854587 1.629711 BFGS: 231 15:53:13 17.611292 1.613161 BFGS: 232 15:53:13 17.370474 1.596706 BFGS: 233 15:53:13 17.132118 1.580347 BFGS: 234 15:53:13 16.896211 1.564081 BFGS: 235 15:53:13 16.662738 1.547910 BFGS: 236 15:53:13 16.431686 1.531831 BFGS: 237 15:53:13 16.203039 1.515844 BFGS: 238 15:53:13 15.976786 1.499949 BFGS: 239 15:53:13 15.752911 1.484145 BFGS: 240 15:53:13 15.531401 1.468431 BFGS: 241 15:53:13 15.312243 1.452807 BFGS: 242 15:53:13 15.095424 1.437272 BFGS: 243 15:53:13 14.880929 1.421825 BFGS: 244 15:53:13 14.668747 1.406466 BFGS: 245 15:53:13 14.458862 1.391194 BFGS: 246 15:53:13 14.251264 1.376008 BFGS: 247 15:53:13 14.045938 1.360908 BFGS: 248 15:53:13 13.842872 1.345893 BFGS: 249 15:53:13 13.642053 1.330963 BFGS: 250 15:53:13 13.443468 1.316117 BFGS: 251 15:53:13 13.247106 1.301354 BFGS: 252 15:53:13 13.052952 1.286674 BFGS: 253 15:53:13 12.860996 1.272076 BFGS: 254 15:53:13 12.671224 1.257560 BFGS: 255 15:53:13 12.483625 1.243125 BFGS: 256 15:53:14 12.298186 1.228770 BFGS: 257 15:53:14 12.114895 1.214495 BFGS: 258 15:53:14 11.933740 1.200300 BFGS: 259 15:53:14 11.754710 1.186183 BFGS: 260 15:53:14 11.577793 1.172145 BFGS: 261 15:53:14 11.402976 1.158184 BFGS: 262 15:53:14 11.230249 1.144301 BFGS: 263 15:53:14 11.059600 1.130494 BFGS: 264 15:53:14 10.891016 1.116763 BFGS: 265 15:53:14 10.724488 1.103107 BFGS: 266 15:53:14 10.560003 1.089527 BFGS: 267 15:53:14 10.397550 1.076021 BFGS: 268 15:53:14 10.237119 1.062589 BFGS: 269 15:53:14 10.078698 1.049231 BFGS: 270 15:53:14 9.922276 1.035945 BFGS: 271 15:53:14 9.767842 1.022732 BFGS: 272 15:53:14 9.615385 1.009591 BFGS: 273 15:53:14 9.464895 0.996522 BFGS: 274 15:53:14 9.316361 0.983523 BFGS: 275 15:53:14 9.169772 0.970595 BFGS: 276 15:53:14 9.025118 0.957737 BFGS: 277 15:53:14 8.882388 0.944949 BFGS: 278 15:53:14 8.741572 0.932229 BFGS: 279 15:53:14 8.602659 0.919578 BFGS: 280 15:53:14 8.465640 0.906995 BFGS: 281 15:53:14 8.330503 0.894480 BFGS: 282 15:53:14 8.197240 0.882032 BFGS: 283 15:53:14 8.065839 0.869651 BFGS: 284 15:53:14 7.936291 0.857336 BFGS: 285 15:53:14 7.808586 0.845087 BFGS: 286 15:53:14 7.682714 0.832904 BFGS: 287 15:53:14 7.558665 0.820785 BFGS: 288 15:53:14 7.436430 0.808731 BFGS: 289 15:53:14 7.315997 0.796963 BFGS: 290 15:53:14 7.197187 0.787010 BFGS: 291 15:53:14 7.079876 0.777200 BFGS: 292 15:53:14 6.964016 0.767532 BFGS: 293 15:53:14 6.849510 0.759160 BFGS: 294 15:53:14 6.736169 0.751457 BFGS: 295 15:53:14 6.623977 0.743794 BFGS: 296 15:53:14 6.512927 0.736170 BFGS: 297 15:53:14 6.403013 0.728586 BFGS: 298 15:53:14 6.294230 0.721041 BFGS: 299 15:53:14 6.186570 0.713535 BFGS: 300 15:53:14 6.080028 0.706067 BFGS: 301 15:53:14 5.974598 0.698638 BFGS: 302 15:53:14 5.870274 0.691246 BFGS: 303 15:53:14 5.767050 0.683892 BFGS: 304 15:53:14 5.664921 0.676576 BFGS: 305 15:53:14 5.563879 0.669297 BFGS: 306 15:53:14 5.463920 0.662054 BFGS: 307 15:53:14 5.365037 0.654849 BFGS: 308 15:53:14 5.267226 0.647679 BFGS: 309 15:53:14 5.170479 0.640546 BFGS: 310 15:53:14 5.074792 0.633449 BFGS: 311 15:53:14 4.980158 0.626387 BFGS: 312 15:53:14 4.886572 0.619360 BFGS: 313 15:53:14 4.794029 0.612369 BFGS: 314 15:53:14 4.702523 0.605412 BFGS: 315 15:53:14 4.612048 0.598490 BFGS: 316 15:53:14 4.522599 0.591602 BFGS: 317 15:53:14 4.434170 0.584748 BFGS: 318 15:53:14 4.346756 0.577928 BFGS: 319 15:53:14 4.260351 0.571141 BFGS: 320 15:53:14 4.174950 0.564388 BFGS: 321 15:53:14 4.090549 0.557668 BFGS: 322 15:53:14 4.007140 0.550980 BFGS: 323 15:53:14 3.924720 0.544325 BFGS: 324 15:53:14 3.843283 0.537702 BFGS: 325 15:53:14 3.762824 0.531111 BFGS: 326 15:53:14 3.683337 0.524552 BFGS: 327 15:53:14 3.604818 0.518024 BFGS: 328 15:53:14 3.527261 0.511527 BFGS: 329 15:53:14 3.450661 0.505062 BFGS: 330 15:53:14 3.375014 0.498627 BFGS: 331 15:53:14 3.300315 0.492222 BFGS: 332 15:53:14 3.226558 0.485848 BFGS: 333 15:53:14 3.153738 0.479504 BFGS: 334 15:53:14 3.081852 0.473189 BFGS: 335 15:53:14 3.010893 0.466904 BFGS: 336 15:53:14 2.940858 0.460648 BFGS: 337 15:53:14 2.871741 0.454421 BFGS: 338 15:53:14 2.803539 0.448223 BFGS: 339 15:53:14 2.736245 0.442053 BFGS: 340 15:53:14 2.669857 0.435911 BFGS: 341 15:53:14 2.604369 0.429797 BFGS: 342 15:53:14 2.539777 0.423711 BFGS: 343 15:53:14 2.476076 0.417653 BFGS: 344 15:53:14 2.413263 0.411621 BFGS: 345 15:53:14 2.351333 0.405617 BFGS: 346 15:53:14 2.290281 0.399640 BFGS: 347 15:53:14 2.230104 0.393688 BFGS: 348 15:53:14 2.170797 0.387764 BFGS: 349 15:53:14 2.112357 0.381865 BFGS: 350 15:53:14 2.054779 0.375991 BFGS: 351 15:53:14 1.998059 0.370144 BFGS: 352 15:53:14 1.942194 0.364321 BFGS: 353 15:53:14 1.887180 0.358524 BFGS: 354 15:53:14 1.833013 0.352752 BFGS: 355 15:53:14 1.779689 0.347004 BFGS: 356 15:53:14 1.727205 0.341280 BFGS: 357 15:53:14 1.675557 0.335580 BFGS: 358 15:53:14 1.624742 0.329904 BFGS: 359 15:53:14 1.574757 0.324252 BFGS: 360 15:53:14 1.525597 0.318623 BFGS: 361 15:53:14 1.477260 0.313018 BFGS: 362 15:53:14 1.429743 0.307435 BFGS: 363 15:53:14 1.383043 0.301875 BFGS: 364 15:53:14 1.337155 0.296337 BFGS: 365 15:53:14 1.292078 0.290822 BFGS: 366 15:53:14 1.247809 0.285328 BFGS: 367 15:53:14 1.204345 0.279857 BFGS: 368 15:53:14 1.161682 0.274407 BFGS: 369 15:53:14 1.119819 0.268978 BFGS: 370 15:53:14 1.078753 0.263570 BFGS: 371 15:53:14 1.038481 0.258184 BFGS: 372 15:53:14 0.999001 0.252818 BFGS: 373 15:53:15 0.960310 0.247472 BFGS: 374 15:53:15 0.922407 0.242147 BFGS: 375 15:53:15 0.885288 0.236842 BFGS: 376 15:53:15 0.848953 0.231557 BFGS: 377 15:53:15 0.813398 0.226291 BFGS: 378 15:53:15 0.778622 0.221045 BFGS: 379 15:53:15 0.744623 0.215819 BFGS: 380 15:53:15 0.711399 0.210611 BFGS: 381 15:53:15 0.678949 0.205422 BFGS: 382 15:53:15 0.647270 0.200252 BFGS: 383 15:53:15 0.616361 0.195101 BFGS: 384 15:53:15 0.586221 0.189968 BFGS: 385 15:53:15 0.556848 0.184853 BFGS: 386 15:53:15 0.528240 0.179757 BFGS: 387 15:53:15 0.500397 0.174678 BFGS: 388 15:53:15 0.473317 0.169617 BFGS: 389 15:53:15 0.446999 0.164573 BFGS: 390 15:53:15 0.421442 0.159547 BFGS: 391 15:53:15 0.396644 0.154538 BFGS: 392 15:53:15 0.372605 0.149547 BFGS: 393 15:53:15 0.349324 0.144572 BFGS: 394 15:53:15 0.326800 0.139614 BFGS: 395 15:53:15 0.305032 0.134673 BFGS: 396 15:53:15 0.284019 0.129748 BFGS: 397 15:53:15 0.263760 0.124840 BFGS: 398 15:53:15 0.244255 0.119948 BFGS: 399 15:53:15 0.225503 0.115072 BFGS: 400 15:53:15 0.207504 0.110213 BFGS: 401 15:53:15 0.190257 0.105369 BFGS: 402 15:53:15 0.173760 0.100542 BFGS: 403 15:53:15 0.158015 0.095730 BFGS: 404 15:53:15 0.143020 0.090934 BFGS: 405 15:53:15 0.128775 0.086153 BFGS: 406 15:53:15 0.115279 0.081388 BFGS: 407 15:53:15 0.102533 0.076639 BFGS: 408 15:53:15 0.090535 0.071905 BFGS: 409 15:53:15 0.079285 0.067186 BFGS: 410 15:53:15 0.068783 0.062483 BFGS: 411 15:53:15 0.059029 0.057794 BFGS: 412 15:53:15 0.050021 0.053121 BFGS: 413 15:53:15 0.041760 0.048463 BFGS: 414 15:53:15 0.034246 0.043820 BFGS: 415 15:53:15 0.027478 0.039192 BFGS: 416 15:53:15 0.021455 0.034579 BFGS: 417 15:53:15 0.016177 0.029981 BFGS: 418 15:53:15 0.011644 0.025397 BFGS: 419 15:53:15 0.007856 0.020829 BFGS: 420 15:53:15 0.004811 0.016275 BFGS: 421 15:53:15 0.002509 0.011737 BFGS: 422 15:53:15 0.000951 0.007213 BFGS: 423 15:53:15 0.000134 0.002704 BFGS: 424 15:53:15 0.000000 0.000002 BFGS: 425 15:53:15 -0.000000 0.000000 Minimization converged after 425 steps. Maximum force component: 7.301534468555373e-11 eV/Angstrom Maximum stress component: 5.8067517166197155e-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 = [[0.111715 0.111715 0.111715] [0.388285 0.888285 0.611715] [0.888285 0.611715 0.388285] [0.611715 0.388285 0.888285] [0.611715 0.611715 0.611715] [0.888285 0.388285 0.111715] [0.388285 0.111715 0.888285] [0.111715 0.888285 0.388285] [0.888285 0.888285 0.888285] [0.611715 0.111715 0.388285] [0.111715 0.388285 0.611715] [0.388285 0.611715 0.111715] [0.388285 0.388285 0.388285] [0.111715 0.611715 0.888285] [0.611715 0.888285 0.111715] [0.888285 0.111715 0.611715]] cellpar = Cell([[15.469228636048653, -1.004127974471195e-36, 0.0], [-7.437842346224817e-37, 15.469228636048653, 0.0], [0.0, 0.0, 15.469228636048653]]) forces = [[-7.30153447e-11 -7.30153447e-11 -7.30153447e-11] [ 7.30153447e-11 7.30153447e-11 -7.30153447e-11] [ 7.30153447e-11 -7.30153447e-11 7.30153447e-11] [-7.30153447e-11 7.30153447e-11 7.30153447e-11] [-7.30153447e-11 -7.30153447e-11 -7.30153447e-11] [ 7.30153447e-11 7.30153447e-11 -7.30153447e-11] [ 7.30153447e-11 -7.30153447e-11 7.30153447e-11] [-7.30153447e-11 7.30153447e-11 7.30153447e-11] [ 7.30153447e-11 7.30153447e-11 7.30153447e-11] [-7.30153447e-11 -7.30153447e-11 7.30153447e-11] [-7.30153447e-11 7.30153447e-11 -7.30153447e-11] [ 7.30153447e-11 -7.30153447e-11 -7.30153447e-11] [ 7.30153447e-11 7.30153447e-11 7.30153447e-11] [-7.30153447e-11 -7.30153447e-11 7.30153447e-11] [-7.30153447e-11 7.30153447e-11 -7.30153447e-11] [ 7.30153447e-11 -7.30153447e-11 -7.30153447e-11]] stress = [-5.80675172e-12 -5.80675172e-12 -5.80675172e-12 0.00000000e+00 0.00000000e+00 -2.14620845e-36] energy per atom = -1.1102230246251565e-15 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0