element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 15:15:05 512.225214 28.666679 BFGS: 1 15:15:05 507.645234 28.426954 BFGS: 2 15:15:05 503.161782 28.192251 BFGS: 3 15:15:05 498.756234 27.964882 BFGS: 4 15:15:05 494.417388 27.739883 BFGS: 5 15:15:05 490.136325 27.517011 BFGS: 6 15:15:05 485.906579 27.296085 BFGS: 7 15:15:05 481.723319 27.076963 BFGS: 8 15:15:05 477.582849 26.859531 BFGS: 9 15:15:05 473.482279 26.643698 BFGS: 10 15:15:05 469.419307 26.429386 BFGS: 11 15:15:05 465.392062 26.216528 BFGS: 12 15:15:05 461.398997 26.005066 BFGS: 13 15:15:05 457.438813 25.794949 BFGS: 14 15:15:05 453.510397 25.586130 BFGS: 15 15:15:05 449.612780 25.378564 BFGS: 16 15:15:05 445.745109 25.172210 BFGS: 17 15:15:05 441.906616 24.967030 BFGS: 18 15:15:05 438.096607 24.762986 BFGS: 19 15:15:05 434.315756 24.560112 BFGS: 20 15:15:05 430.564908 24.358450 BFGS: 21 15:15:05 426.843506 24.161288 BFGS: 22 15:15:05 423.154583 23.967607 BFGS: 23 15:15:05 419.500287 23.775451 BFGS: 24 15:15:05 415.880037 23.584801 BFGS: 25 15:15:05 412.293367 23.395632 BFGS: 26 15:15:05 408.739904 23.207924 BFGS: 27 15:15:05 405.219342 23.021654 BFGS: 28 15:15:05 401.731434 22.836802 BFGS: 29 15:15:05 398.275978 22.653344 BFGS: 30 15:15:05 394.852807 22.471260 BFGS: 31 15:15:05 391.461786 22.290529 BFGS: 32 15:15:05 388.102804 22.111130 BFGS: 33 15:15:05 384.775640 21.935864 BFGS: 34 15:15:05 381.481553 21.762138 BFGS: 35 15:15:05 378.220224 21.589820 BFGS: 36 15:15:05 374.991331 21.418862 BFGS: 37 15:15:05 371.794592 21.249225 BFGS: 38 15:15:05 368.629765 21.088862 BFGS: 39 15:15:05 365.496633 20.945664 BFGS: 40 15:15:05 362.395006 20.803487 BFGS: 41 15:15:05 359.324709 20.662268 BFGS: 42 15:15:05 356.285582 20.521938 BFGS: 43 15:15:05 353.277474 20.382426 BFGS: 44 15:15:05 350.300234 20.243660 BFGS: 45 15:15:05 347.353711 20.105564 BFGS: 46 15:15:05 344.437751 19.968063 BFGS: 47 15:15:05 341.552187 19.831082 BFGS: 48 15:15:05 338.696842 19.694547 BFGS: 49 15:15:05 335.871525 19.558385 BFGS: 50 15:15:05 333.076025 19.422527 BFGS: 51 15:15:05 330.310114 19.286904 BFGS: 52 15:15:05 327.573545 19.151453 BFGS: 53 15:15:05 324.866048 19.016114 BFGS: 54 15:15:05 322.187334 18.880832 BFGS: 55 15:15:05 319.537093 18.745556 BFGS: 56 15:15:05 316.914996 18.610239 BFGS: 57 15:15:05 314.320696 18.474843 BFGS: 58 15:15:05 311.753832 18.339331 BFGS: 59 15:15:05 309.214027 18.203674 BFGS: 60 15:15:05 306.700893 18.067848 BFGS: 61 15:15:06 304.214034 17.931835 BFGS: 62 15:15:06 301.753046 17.795622 BFGS: 63 15:15:06 299.317522 17.659201 BFGS: 64 15:15:06 296.907056 17.522570 BFGS: 65 15:15:06 294.521239 17.385730 BFGS: 66 15:15:06 292.159670 17.248689 BFGS: 67 15:15:06 289.821950 17.111459 BFGS: 68 15:15:06 287.507690 16.974054 BFGS: 69 15:15:06 285.216510 16.836495 BFGS: 70 15:15:06 282.948039 16.698805 BFGS: 71 15:15:06 280.701919 16.561009 BFGS: 72 15:15:06 278.476949 16.430318 BFGS: 73 15:15:07 276.270760 16.301622 BFGS: 74 15:15:07 274.082790 16.172908 BFGS: 75 15:15:07 271.912644 16.044150 BFGS: 76 15:15:07 269.760029 15.915335 BFGS: 77 15:15:08 267.624727 15.786463 BFGS: 78 15:15:08 265.506574 15.657539 BFGS: 79 15:15:08 263.405448 15.528579 BFGS: 80 15:15:08 261.321257 15.399602 BFGS: 81 15:15:08 259.253933 15.270633 BFGS: 82 15:15:08 257.203425 15.141700 BFGS: 83 15:15:08 255.169692 15.012835 BFGS: 84 15:15:08 253.152702 14.884073 BFGS: 85 15:15:08 251.152429 14.755450 BFGS: 86 15:15:08 249.168846 14.627005 BFGS: 87 15:15:08 247.201929 14.498779 BFGS: 88 15:15:08 245.251650 14.370812 BFGS: 89 15:15:08 243.317745 14.252068 BFGS: 90 15:15:08 241.398744 14.148658 BFGS: 91 15:15:08 239.495880 14.045532 BFGS: 92 15:15:08 237.609023 13.946444 BFGS: 93 15:15:08 235.733627 13.850543 BFGS: 94 15:15:09 233.867911 13.754764 BFGS: 95 15:15:09 232.012372 13.659097 BFGS: 96 15:15:09 230.167452 13.563528 BFGS: 97 15:15:09 228.333549 13.468045 BFGS: 98 15:15:09 226.511028 13.372634 BFGS: 99 15:15:10 224.700227 13.277287 BFGS: 100 15:15:10 222.901461 13.181994 BFGS: 101 15:15:10 221.115028 13.086753 BFGS: 102 15:15:10 219.341209 12.991562 BFGS: 103 15:15:10 217.580269 12.896424 BFGS: 104 15:15:10 215.832460 12.801345 BFGS: 105 15:15:10 214.098019 12.706335 BFGS: 106 15:15:10 212.377167 12.611406 BFGS: 107 15:15:10 210.670112 12.516573 BFGS: 108 15:15:10 208.977044 12.421853 BFGS: 109 15:15:10 207.298138 12.327267 BFGS: 110 15:15:10 205.633548 12.232836 BFGS: 111 15:15:10 203.983413 12.138584 BFGS: 112 15:15:10 202.347851 12.044536 BFGS: 113 15:15:10 200.726958 11.950716 BFGS: 114 15:15:10 199.120813 11.857151 BFGS: 115 15:15:11 197.529472 11.763868 BFGS: 116 15:15:11 195.952969 11.670892 BFGS: 117 15:15:11 194.391319 11.578250 BFGS: 118 15:15:11 192.844223 11.486092 BFGS: 119 15:15:11 191.308574 11.394356 BFGS: 120 15:15:11 189.782733 11.302814 BFGS: 121 15:15:11 188.266688 11.211472 BFGS: 122 15:15:12 186.760468 11.120337 BFGS: 123 15:15:12 185.264132 11.029421 BFGS: 124 15:15:12 183.777763 10.938741 BFGS: 125 15:15:12 182.301456 10.848311 BFGS: 126 15:15:12 180.835315 10.758150 BFGS: 127 15:15:12 179.379451 10.668276 BFGS: 128 15:15:12 177.933973 10.578706 BFGS: 129 15:15:12 176.498991 10.489459 BFGS: 130 15:15:12 175.073898 10.415446 BFGS: 131 15:15:12 173.661230 10.343514 BFGS: 132 15:15:12 172.261331 10.272041 BFGS: 133 15:15:12 170.873186 10.201221 BFGS: 134 15:15:13 169.493388 10.130895 BFGS: 135 15:15:13 168.121793 10.061047 BFGS: 136 15:15:13 166.758285 9.991662 BFGS: 137 15:15:13 165.402769 9.922729 BFGS: 138 15:15:13 164.055166 9.854236 BFGS: 139 15:15:13 162.715412 9.789343 BFGS: 140 15:15:13 161.383455 9.726698 BFGS: 141 15:15:13 160.059252 9.664237 BFGS: 142 15:15:13 158.742670 9.605638 BFGS: 143 15:15:13 157.432470 9.550607 BFGS: 144 15:15:13 156.127832 9.495584 BFGS: 145 15:15:13 154.828587 9.440562 BFGS: 146 15:15:13 153.534626 9.385538 BFGS: 147 15:15:13 152.245882 9.330505 BFGS: 148 15:15:14 150.962325 9.275458 BFGS: 149 15:15:14 149.683872 9.221473 BFGS: 150 15:15:14 148.409924 9.169368 BFGS: 151 15:15:14 147.140610 9.117464 BFGS: 152 15:15:14 145.876084 9.065741 BFGS: 153 15:15:14 144.616464 9.014179 BFGS: 154 15:15:14 143.361845 8.962760 BFGS: 155 15:15:14 142.112306 8.911468 BFGS: 156 15:15:14 140.867913 8.860289 BFGS: 157 15:15:14 139.628730 8.809208 BFGS: 158 15:15:14 138.394816 8.758214 BFGS: 159 15:15:14 137.166232 8.707293 BFGS: 160 15:15:14 135.943039 8.656436 BFGS: 161 15:15:14 134.725302 8.605631 BFGS: 162 15:15:14 133.513092 8.554868 BFGS: 163 15:15:15 132.306482 8.504137 BFGS: 164 15:15:15 131.105550 8.453430 BFGS: 165 15:15:15 129.910381 8.402738 BFGS: 166 15:15:15 128.721062 8.352053 BFGS: 167 15:15:15 127.537687 8.301368 BFGS: 168 15:15:15 126.360355 8.250676 BFGS: 169 15:15:15 125.189167 8.199971 BFGS: 170 15:15:15 124.024229 8.149247 BFGS: 171 15:15:15 122.865652 8.098499 BFGS: 172 15:15:15 121.713548 8.047723 BFGS: 173 15:15:15 120.568035 7.996915 BFGS: 174 15:15:15 119.429229 7.946072 BFGS: 175 15:15:15 118.297250 7.895191 BFGS: 176 15:15:16 117.172220 7.844270 BFGS: 177 15:15:16 116.054261 7.793309 BFGS: 178 15:15:16 114.943493 7.742306 BFGS: 179 15:15:16 113.840038 7.691263 BFGS: 180 15:15:16 112.744014 7.640180 BFGS: 181 15:15:16 111.655539 7.589060 BFGS: 182 15:15:16 110.574726 7.537904 BFGS: 183 15:15:16 109.501687 7.486715 BFGS: 184 15:15:16 108.436526 7.435499 BFGS: 185 15:15:16 107.379344 7.384260 BFGS: 186 15:15:16 106.330237 7.333002 BFGS: 187 15:15:16 105.289291 7.281734 BFGS: 188 15:15:16 104.256588 7.230461 BFGS: 189 15:15:16 103.232200 7.179191 BFGS: 190 15:15:16 102.216190 7.127933 BFGS: 191 15:15:16 101.208614 7.076695 BFGS: 192 15:15:17 100.209516 7.025487 BFGS: 193 15:15:17 99.218931 6.974319 BFGS: 194 15:15:17 98.236884 6.923202 BFGS: 195 15:15:17 97.263388 6.872146 BFGS: 196 15:15:17 96.298446 6.821162 BFGS: 197 15:15:17 95.342052 6.770263 BFGS: 198 15:15:17 94.394186 6.719461 BFGS: 199 15:15:17 93.454819 6.668766 BFGS: 200 15:15:17 92.523913 6.618192 BFGS: 201 15:15:17 91.601416 6.567751 BFGS: 202 15:15:17 90.687271 6.517454 BFGS: 203 15:15:17 89.781409 6.467314 BFGS: 204 15:15:17 88.883752 6.417343 BFGS: 205 15:15:17 87.994216 6.367551 BFGS: 206 15:15:17 87.112708 6.317951 BFGS: 207 15:15:17 86.239128 6.268554 BFGS: 208 15:15:17 85.373371 6.219371 BFGS: 209 15:15:18 84.515326 6.170410 BFGS: 210 15:15:18 83.664877 6.121683 BFGS: 211 15:15:18 82.821905 6.073199 BFGS: 212 15:15:18 81.986286 6.024966 BFGS: 213 15:15:18 81.157896 5.976992 BFGS: 214 15:15:18 80.336608 5.929285 BFGS: 215 15:15:18 79.522293 5.881853 BFGS: 216 15:15:18 78.714821 5.834701 BFGS: 217 15:15:18 77.914065 5.787835 BFGS: 218 15:15:18 77.119895 5.741261 BFGS: 219 15:15:18 76.332183 5.694983 BFGS: 220 15:15:18 75.550805 5.649005 BFGS: 221 15:15:18 74.775635 5.603331 BFGS: 222 15:15:18 74.006553 5.557964 BFGS: 223 15:15:18 73.243437 5.512906 BFGS: 224 15:15:18 72.486173 5.468159 BFGS: 225 15:15:18 71.734646 5.423724 BFGS: 226 15:15:18 70.988747 5.379602 BFGS: 227 15:15:18 70.248369 5.335793 BFGS: 228 15:15:18 69.513399 5.293095 BFGS: 229 15:15:18 68.783192 5.255578 BFGS: 230 15:15:18 68.058046 5.218180 BFGS: 231 15:15:18 67.337949 5.180901 BFGS: 232 15:15:18 66.622885 5.143743 BFGS: 233 15:15:19 65.912838 5.106707 BFGS: 234 15:15:19 65.207788 5.069793 BFGS: 235 15:15:19 64.507716 5.033002 BFGS: 236 15:15:19 63.812600 4.996337 BFGS: 237 15:15:19 63.122416 4.959796 BFGS: 238 15:15:19 62.437142 4.923382 BFGS: 239 15:15:19 61.756753 4.887095 BFGS: 240 15:15:19 61.081224 4.850936 BFGS: 241 15:15:19 60.410531 4.814906 BFGS: 242 15:15:19 59.744647 4.779004 BFGS: 243 15:15:19 59.083547 4.743233 BFGS: 244 15:15:19 58.427206 4.707592 BFGS: 245 15:15:19 57.775596 4.672083 BFGS: 246 15:15:19 57.128692 4.636705 BFGS: 247 15:15:19 56.486468 4.601459 BFGS: 248 15:15:19 55.848896 4.566346 BFGS: 249 15:15:19 55.215952 4.531365 BFGS: 250 15:15:19 54.587608 4.496518 BFGS: 251 15:15:19 53.963838 4.461804 BFGS: 252 15:15:19 53.344617 4.427225 BFGS: 253 15:15:19 52.729918 4.392779 BFGS: 254 15:15:19 52.119716 4.358468 BFGS: 255 15:15:19 51.513984 4.324290 BFGS: 256 15:15:19 50.912698 4.290248 BFGS: 257 15:15:19 50.315833 4.256340 BFGS: 258 15:15:19 49.723363 4.222566 BFGS: 259 15:15:19 49.135265 4.188927 BFGS: 260 15:15:19 48.551513 4.155422 BFGS: 261 15:15:19 47.972083 4.122051 BFGS: 262 15:15:19 47.396953 4.088814 BFGS: 263 15:15:19 46.826098 4.055712 BFGS: 264 15:15:19 46.259496 4.022742 BFGS: 265 15:15:19 45.697124 3.989906 BFGS: 266 15:15:20 45.138960 3.957204 BFGS: 267 15:15:20 44.584982 3.924633 BFGS: 268 15:15:20 44.035170 3.892195 BFGS: 269 15:15:20 43.489501 3.859889 BFGS: 270 15:15:20 42.947956 3.827714 BFGS: 271 15:15:20 42.410515 3.795670 BFGS: 272 15:15:20 41.877158 3.763756 BFGS: 273 15:15:20 41.347866 3.731972 BFGS: 274 15:15:20 40.822620 3.700317 BFGS: 275 15:15:20 40.301403 3.668790 BFGS: 276 15:15:20 39.784198 3.637391 BFGS: 277 15:15:20 39.270986 3.606119 BFGS: 278 15:15:20 38.761752 3.574974 BFGS: 279 15:15:20 38.256479 3.543954 BFGS: 280 15:15:20 37.755153 3.513059 BFGS: 281 15:15:20 37.257757 3.482289 BFGS: 282 15:15:20 36.764279 3.451641 BFGS: 283 15:15:20 36.274702 3.421116 BFGS: 284 15:15:20 35.789015 3.390713 BFGS: 285 15:15:20 35.307205 3.360430 BFGS: 286 15:15:20 34.829258 3.330268 BFGS: 287 15:15:20 34.355163 3.300224 BFGS: 288 15:15:20 33.884908 3.270298 BFGS: 289 15:15:20 33.418483 3.240490 BFGS: 290 15:15:20 32.955878 3.210797 BFGS: 291 15:15:20 32.497081 3.181220 BFGS: 292 15:15:20 32.042084 3.151758 BFGS: 293 15:15:20 31.590878 3.122408 BFGS: 294 15:15:20 31.143454 3.093171 BFGS: 295 15:15:20 30.699804 3.064046 BFGS: 296 15:15:20 30.259920 3.035031 BFGS: 297 15:15:20 29.823795 3.006126 BFGS: 298 15:15:20 29.391423 2.977329 BFGS: 299 15:15:20 28.962796 2.948639 BFGS: 300 15:15:20 28.537908 2.920056 BFGS: 301 15:15:20 28.116755 2.891579 BFGS: 302 15:15:20 27.699330 2.863206 BFGS: 303 15:15:20 27.285628 2.834937 BFGS: 304 15:15:20 26.875646 2.806771 BFGS: 305 15:15:20 26.469378 2.778706 BFGS: 306 15:15:20 26.066821 2.750742 BFGS: 307 15:15:20 25.667970 2.722878 BFGS: 308 15:15:20 25.272823 2.695113 BFGS: 309 15:15:20 24.881376 2.667446 BFGS: 310 15:15:21 24.493626 2.639876 BFGS: 311 15:15:21 24.109571 2.612402 BFGS: 312 15:15:21 23.729208 2.585024 BFGS: 313 15:15:21 23.352534 2.557739 BFGS: 314 15:15:21 22.979549 2.530549 BFGS: 315 15:15:21 22.610249 2.503450 BFGS: 316 15:15:21 22.244633 2.476444 BFGS: 317 15:15:21 21.882700 2.449529 BFGS: 318 15:15:21 21.524447 2.422703 BFGS: 319 15:15:21 21.169874 2.395967 BFGS: 320 15:15:21 20.818980 2.369320 BFGS: 321 15:15:21 20.471762 2.342760 BFGS: 322 15:15:21 20.128221 2.316288 BFGS: 323 15:15:21 19.788355 2.289902 BFGS: 324 15:15:21 19.452162 2.263601 BFGS: 325 15:15:21 19.119643 2.237385 BFGS: 326 15:15:21 18.790796 2.211253 BFGS: 327 15:15:21 18.465620 2.185205 BFGS: 328 15:15:21 18.144114 2.159239 BFGS: 329 15:15:21 17.826263 2.134100 BFGS: 330 15:15:21 17.511934 2.110786 BFGS: 331 15:15:21 17.201242 2.087626 BFGS: 332 15:15:21 16.894123 2.064607 BFGS: 333 15:15:21 16.590523 2.041717 BFGS: 334 15:15:21 16.290403 2.018947 BFGS: 335 15:15:21 15.993729 1.996289 BFGS: 336 15:15:21 15.700474 1.973736 BFGS: 337 15:15:21 15.410614 1.951281 BFGS: 338 15:15:21 15.124132 1.928921 BFGS: 339 15:15:22 14.840981 1.907684 BFGS: 340 15:15:22 14.560893 1.887698 BFGS: 341 15:15:22 14.283769 1.867774 BFGS: 342 15:15:22 14.009606 1.847913 BFGS: 343 15:15:22 13.738404 1.828116 BFGS: 344 15:15:22 13.470161 1.808382 BFGS: 345 15:15:22 13.204876 1.788712 BFGS: 346 15:15:22 12.942548 1.769106 BFGS: 347 15:15:22 12.683174 1.749565 BFGS: 348 15:15:22 12.426753 1.730087 BFGS: 349 15:15:22 12.173282 1.710674 BFGS: 350 15:15:22 11.922756 1.691325 BFGS: 351 15:15:22 11.675172 1.672041 BFGS: 352 15:15:22 11.430523 1.652822 BFGS: 353 15:15:22 11.188806 1.633667 BFGS: 354 15:15:22 10.950012 1.614577 BFGS: 355 15:15:22 10.714137 1.595552 BFGS: 356 15:15:22 10.481172 1.576591 BFGS: 357 15:15:22 10.251111 1.557696 BFGS: 358 15:15:22 10.023944 1.538865 BFGS: 359 15:15:22 9.799663 1.520099 BFGS: 360 15:15:22 9.578260 1.501398 BFGS: 361 15:15:22 9.359725 1.482762 BFGS: 362 15:15:22 9.144048 1.464191 BFGS: 363 15:15:22 8.931221 1.445684 BFGS: 364 15:15:22 8.721232 1.427243 BFGS: 365 15:15:22 8.514071 1.408865 BFGS: 366 15:15:22 8.309729 1.390553 BFGS: 367 15:15:22 8.108194 1.372305 BFGS: 368 15:15:22 7.909455 1.354122 BFGS: 369 15:15:22 7.713502 1.336003 BFGS: 370 15:15:22 7.520323 1.317949 BFGS: 371 15:15:22 7.329907 1.299959 BFGS: 372 15:15:22 7.142242 1.282033 BFGS: 373 15:15:23 6.957317 1.264171 BFGS: 374 15:15:23 6.775120 1.246374 BFGS: 375 15:15:23 6.595640 1.228640 BFGS: 376 15:15:23 6.418865 1.210970 BFGS: 377 15:15:23 6.244783 1.193364 BFGS: 378 15:15:23 6.073382 1.175822 BFGS: 379 15:15:23 5.904651 1.158343 BFGS: 380 15:15:23 5.738577 1.140928 BFGS: 381 15:15:23 5.575148 1.123576 BFGS: 382 15:15:23 5.414377 1.106289 BFGS: 383 15:15:23 5.256342 1.089078 BFGS: 384 15:15:23 5.101027 1.071943 BFGS: 385 15:15:23 4.948414 1.054883 BFGS: 386 15:15:23 4.798488 1.037898 BFGS: 387 15:15:23 4.651231 1.020988 BFGS: 388 15:15:23 4.506626 1.004152 BFGS: 389 15:15:23 4.364657 0.987391 BFGS: 390 15:15:23 4.225307 0.970704 BFGS: 391 15:15:23 4.088559 0.954090 BFGS: 392 15:15:23 3.954398 0.937551 BFGS: 393 15:15:23 3.822806 0.921085 BFGS: 394 15:15:23 3.693768 0.904693 BFGS: 395 15:15:23 3.567267 0.888373 BFGS: 396 15:15:23 3.443287 0.872126 BFGS: 397 15:15:23 3.321812 0.855952 BFGS: 398 15:15:23 3.202826 0.839850 BFGS: 399 15:15:23 3.086313 0.823821 BFGS: 400 15:15:23 2.972257 0.807863 BFGS: 401 15:15:23 2.860643 0.791976 BFGS: 402 15:15:23 2.751455 0.776161 BFGS: 403 15:15:23 2.644677 0.760417 BFGS: 404 15:15:23 2.540294 0.744744 BFGS: 405 15:15:24 2.438292 0.729142 BFGS: 406 15:15:24 2.338653 0.713610 BFGS: 407 15:15:24 2.241365 0.698148 BFGS: 408 15:15:24 2.146411 0.682755 BFGS: 409 15:15:24 2.053777 0.667432 BFGS: 410 15:15:24 1.963448 0.652179 BFGS: 411 15:15:24 1.875410 0.636994 BFGS: 412 15:15:24 1.789647 0.621879 BFGS: 413 15:15:24 1.706146 0.606831 BFGS: 414 15:15:24 1.624893 0.591852 BFGS: 415 15:15:24 1.545872 0.576941 BFGS: 416 15:15:24 1.469071 0.562098 BFGS: 417 15:15:24 1.394475 0.547322 BFGS: 418 15:15:24 1.322071 0.532613 BFGS: 419 15:15:24 1.251844 0.517972 BFGS: 420 15:15:24 1.183782 0.503396 BFGS: 421 15:15:24 1.117870 0.488888 BFGS: 422 15:15:24 1.054095 0.474445 BFGS: 423 15:15:24 0.992444 0.460069 BFGS: 424 15:15:24 0.932904 0.445758 BFGS: 425 15:15:24 0.875462 0.431513 BFGS: 426 15:15:24 0.820105 0.417333 BFGS: 427 15:15:24 0.766819 0.403218 BFGS: 428 15:15:24 0.715592 0.389168 BFGS: 429 15:15:24 0.666412 0.375182 BFGS: 430 15:15:24 0.619265 0.361261 BFGS: 431 15:15:24 0.574140 0.347405 BFGS: 432 15:15:24 0.531022 0.333612 BFGS: 433 15:15:24 0.489901 0.319884 BFGS: 434 15:15:24 0.450763 0.306220 BFGS: 435 15:15:24 0.413596 0.292619 BFGS: 436 15:15:24 0.378388 0.279083 BFGS: 437 15:15:24 0.345125 0.265610 BFGS: 438 15:15:24 0.313795 0.252209 BFGS: 439 15:15:24 0.284282 0.238939 BFGS: 440 15:15:25 0.256390 0.225772 BFGS: 441 15:15:25 0.230065 0.212672 BFGS: 442 15:15:25 0.205292 0.199814 BFGS: 443 15:15:25 0.181980 0.188010 BFGS: 444 15:15:25 0.160101 0.176248 BFGS: 445 15:15:25 0.139651 0.164527 BFGS: 446 15:15:25 0.120623 0.152847 BFGS: 447 15:15:25 0.103014 0.141209 BFGS: 448 15:15:25 0.086817 0.129612 BFGS: 449 15:15:25 0.072028 0.118055 BFGS: 450 15:15:25 0.058641 0.106539 BFGS: 451 15:15:25 0.046652 0.095064 BFGS: 452 15:15:25 0.036056 0.083629 BFGS: 453 15:15:25 0.026848 0.072234 BFGS: 454 15:15:25 0.019023 0.060880 BFGS: 455 15:15:25 0.012576 0.049565 BFGS: 456 15:15:25 0.007501 0.038291 BFGS: 457 15:15:25 0.003763 0.027056 BFGS: 458 15:15:25 0.001311 0.015862 BFGS: 459 15:15:25 0.000134 0.004707 BFGS: 460 15:15:25 0.000009 0.001310 BFGS: 461 15:15:25 0.000003 0.000834 BFGS: 462 15:15:25 0.000000 0.000136 BFGS: 463 15:15:25 -0.000000 0.000000 BFGS: 464 15:15:25 -0.000000 0.000000 Minimization converged after 464 steps. Maximum force component: 8.418189183018985e-13 eV/Angstrom Maximum stress component: 1.2108356755196504e-14 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 2.50135103e-01] [6.66666667e-01 3.33333333e-01 5.83468437e-01] [3.33333333e-01 6.66666667e-01 9.16801770e-01] [1.00000000e+00 1.00000000e+00 7.49864897e-01] [6.66666667e-01 3.33333333e-01 8.31982301e-02] [3.33333333e-01 6.66666667e-01 4.16531563e-01] [6.66743939e-01 8.64831515e-01 8.35126764e-02] [1.35168485e-01 8.01912424e-01 8.35126764e-02] [1.98087576e-01 3.33256061e-01 8.35126764e-02] [3.33410606e-01 1.98164849e-01 4.16846010e-01] [8.01835151e-01 1.35245757e-01 4.16846010e-01] [8.64754243e-01 6.66589394e-01 4.16846010e-01] [7.72722246e-05 5.31498182e-01 7.50179343e-01] [4.68501818e-01 4.68579090e-01 7.50179343e-01] [5.31420910e-01 9.99922728e-01 7.50179343e-01] [3.33256061e-01 1.35168485e-01 9.16487324e-01] [8.64831515e-01 1.98087576e-01 9.16487324e-01] [8.01912424e-01 6.66743939e-01 9.16487324e-01] [9.99922728e-01 4.68501818e-01 2.49820657e-01] [5.31498182e-01 5.31420910e-01 2.49820657e-01] [4.68579090e-01 7.72722246e-05 2.49820657e-01] [6.66589394e-01 8.01835151e-01 5.83153990e-01] [1.98164849e-01 8.64754243e-01 5.83153990e-01] [1.35245757e-01 3.33410606e-01 5.83153990e-01]] cellpar = Cell([[17.85426999585071, 2.4378997386864634e-11, 1.1561375264936584e-15], [-8.927134997946467, 15.462251382420815, -2.2285073702748037e-15], [7.008635848944709e-16, 7.755227580651147e-15, 11.03745423595769]]) forces = [[ 1.28694160e-28 5.48074311e-28 8.41818918e-13] [ 1.28571899e-28 5.48116664e-28 8.41818918e-13] [ 1.28571899e-28 5.48116664e-28 8.41818918e-13] [-1.03581629e-28 -5.48031958e-28 -8.41818918e-13] [-1.03581629e-28 -5.48031958e-28 -8.41818918e-13] [-1.03532724e-28 -5.48116664e-28 -8.41818918e-13] [-7.23740110e-13 -3.18891711e-13 -2.80606306e-13] [ 6.38038378e-13 -4.67331466e-13 -2.80606306e-13] [ 8.57017325e-14 7.86223177e-13 -2.80606306e-13] [-7.23740110e-13 -3.18891711e-13 -2.80606306e-13] [ 6.38038378e-13 -4.67331466e-13 -2.80606306e-13] [ 8.57017325e-14 7.86223177e-13 -2.80606306e-13] [-7.23740110e-13 -3.18891711e-13 -2.80606306e-13] [ 6.38038378e-13 -4.67331466e-13 -2.80606306e-13] [ 8.57017325e-14 7.86223177e-13 -2.80606306e-13] [ 7.23740110e-13 3.18891711e-13 2.80606306e-13] [-6.38038378e-13 4.67331466e-13 2.80606306e-13] [-8.57017325e-14 -7.86223177e-13 2.80606306e-13] [ 7.23740110e-13 3.18891711e-13 2.80606306e-13] [-6.38038378e-13 4.67331466e-13 2.80606306e-13] [-8.57017325e-14 -7.86223177e-13 2.80606306e-13] [ 7.23740110e-13 3.18891711e-13 2.80606306e-13] [-6.38038378e-13 4.67331466e-13 2.80606306e-13] [-8.57017325e-14 -7.86223177e-13 2.80606306e-13]] stress = [-1.21083568e-14 -1.21083568e-14 -3.04851634e-15 6.77932832e-30 4.57500380e-31 7.52060015e-30] energy per atom = -2.9605947323337506e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_hR8_167_ae. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.