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 09:36:01 512.225214 28.666679 BFGS: 1 09:36:01 507.645234 28.426954 BFGS: 2 09:36:01 503.161782 28.192251 BFGS: 3 09:36:02 498.756234 27.964882 BFGS: 4 09:36:02 494.417388 27.739883 BFGS: 5 09:36:02 490.136325 27.517011 BFGS: 6 09:36:02 485.906579 27.296085 BFGS: 7 09:36:02 481.723319 27.076963 BFGS: 8 09:36:02 477.582849 26.859531 BFGS: 9 09:36:02 473.482279 26.643698 BFGS: 10 09:36:02 469.419307 26.429386 BFGS: 11 09:36:02 465.392062 26.216528 BFGS: 12 09:36:02 461.398997 26.005066 BFGS: 13 09:36:03 457.438813 25.794949 BFGS: 14 09:36:03 453.510397 25.586130 BFGS: 15 09:36:03 449.612780 25.378564 BFGS: 16 09:36:03 445.745109 25.172210 BFGS: 17 09:36:03 441.906616 24.967030 BFGS: 18 09:36:03 438.096607 24.762986 BFGS: 19 09:36:03 434.315756 24.560112 BFGS: 20 09:36:03 430.564908 24.358450 BFGS: 21 09:36:03 426.843506 24.161288 BFGS: 22 09:36:03 423.154583 23.967607 BFGS: 23 09:36:03 419.500287 23.775451 BFGS: 24 09:36:04 415.880037 23.584801 BFGS: 25 09:36:04 412.293367 23.395632 BFGS: 26 09:36:04 408.739904 23.207924 BFGS: 27 09:36:04 405.219342 23.021654 BFGS: 28 09:36:04 401.731434 22.836802 BFGS: 29 09:36:04 398.275978 22.653344 BFGS: 30 09:36:04 394.852807 22.471260 BFGS: 31 09:36:04 391.461786 22.290529 BFGS: 32 09:36:05 388.102804 22.111130 BFGS: 33 09:36:05 384.775640 21.935864 BFGS: 34 09:36:05 381.481553 21.762138 BFGS: 35 09:36:05 378.220224 21.589820 BFGS: 36 09:36:05 374.991331 21.418862 BFGS: 37 09:36:05 371.794592 21.249225 BFGS: 38 09:36:05 368.629765 21.088862 BFGS: 39 09:36:05 365.496633 20.945664 BFGS: 40 09:36:05 362.395006 20.803487 BFGS: 41 09:36:06 359.324709 20.662268 BFGS: 42 09:36:06 356.285582 20.521938 BFGS: 43 09:36:06 353.277474 20.382426 BFGS: 44 09:36:06 350.300234 20.243660 BFGS: 45 09:36:06 347.353711 20.105564 BFGS: 46 09:36:06 344.437751 19.968063 BFGS: 47 09:36:06 341.552187 19.831082 BFGS: 48 09:36:06 338.696842 19.694547 BFGS: 49 09:36:06 335.871525 19.558385 BFGS: 50 09:36:06 333.076025 19.422527 BFGS: 51 09:36:06 330.310114 19.286904 BFGS: 52 09:36:06 327.573545 19.151453 BFGS: 53 09:36:06 324.866048 19.016114 BFGS: 54 09:36:06 322.187334 18.880832 BFGS: 55 09:36:06 319.537093 18.745556 BFGS: 56 09:36:06 316.914996 18.610239 BFGS: 57 09:36:07 314.320696 18.474843 BFGS: 58 09:36:07 311.753832 18.339331 BFGS: 59 09:36:07 309.214027 18.203674 BFGS: 60 09:36:07 306.700893 18.067848 BFGS: 61 09:36:07 304.214034 17.931835 BFGS: 62 09:36:07 301.753046 17.795622 BFGS: 63 09:36:07 299.317522 17.659201 BFGS: 64 09:36:07 296.907056 17.522570 BFGS: 65 09:36:07 294.521239 17.385730 BFGS: 66 09:36:07 292.159670 17.248689 BFGS: 67 09:36:07 289.821950 17.111459 BFGS: 68 09:36:08 287.507690 16.974054 BFGS: 69 09:36:08 285.216510 16.836495 BFGS: 70 09:36:08 282.948039 16.698805 BFGS: 71 09:36:08 280.701919 16.561009 BFGS: 72 09:36:08 278.476949 16.430318 BFGS: 73 09:36:08 276.270760 16.301622 BFGS: 74 09:36:08 274.082790 16.172908 BFGS: 75 09:36:08 271.912644 16.044150 BFGS: 76 09:36:08 269.760029 15.915335 BFGS: 77 09:36:08 267.624727 15.786463 BFGS: 78 09:36:08 265.506574 15.657539 BFGS: 79 09:36:08 263.405448 15.528579 BFGS: 80 09:36:08 261.321257 15.399602 BFGS: 81 09:36:08 259.253933 15.270633 BFGS: 82 09:36:08 257.203425 15.141700 BFGS: 83 09:36:08 255.169692 15.012835 BFGS: 84 09:36:08 253.152702 14.884073 BFGS: 85 09:36:08 251.152429 14.755450 BFGS: 86 09:36:09 249.168846 14.627005 BFGS: 87 09:36:09 247.201929 14.498779 BFGS: 88 09:36:09 245.251650 14.370812 BFGS: 89 09:36:09 243.317745 14.252068 BFGS: 90 09:36:09 241.398744 14.148658 BFGS: 91 09:36:09 239.495880 14.045532 BFGS: 92 09:36:09 237.609023 13.946444 BFGS: 93 09:36:09 235.733627 13.850543 BFGS: 94 09:36:09 233.867911 13.754764 BFGS: 95 09:36:09 232.012372 13.659097 BFGS: 96 09:36:09 230.167452 13.563528 BFGS: 97 09:36:09 228.333549 13.468045 BFGS: 98 09:36:09 226.511028 13.372634 BFGS: 99 09:36:10 224.700227 13.277287 BFGS: 100 09:36:10 222.901461 13.181994 BFGS: 101 09:36:10 221.115028 13.086753 BFGS: 102 09:36:10 219.341209 12.991562 BFGS: 103 09:36:10 217.580269 12.896424 BFGS: 104 09:36:10 215.832460 12.801345 BFGS: 105 09:36:10 214.098019 12.706335 BFGS: 106 09:36:10 212.377167 12.611406 BFGS: 107 09:36:10 210.670112 12.516573 BFGS: 108 09:36:10 208.977044 12.421853 BFGS: 109 09:36:10 207.298138 12.327267 BFGS: 110 09:36:10 205.633548 12.232836 BFGS: 111 09:36:10 203.983413 12.138584 BFGS: 112 09:36:11 202.347851 12.044536 BFGS: 113 09:36:11 200.726958 11.950716 BFGS: 114 09:36:11 199.120813 11.857151 BFGS: 115 09:36:11 197.529472 11.763868 BFGS: 116 09:36:11 195.952969 11.670892 BFGS: 117 09:36:11 194.391319 11.578250 BFGS: 118 09:36:11 192.844223 11.486092 BFGS: 119 09:36:11 191.308574 11.394356 BFGS: 120 09:36:11 189.782733 11.302814 BFGS: 121 09:36:11 188.266688 11.211472 BFGS: 122 09:36:11 186.760468 11.120337 BFGS: 123 09:36:11 185.264132 11.029421 BFGS: 124 09:36:11 183.777763 10.938741 BFGS: 125 09:36:11 182.301456 10.848311 BFGS: 126 09:36:11 180.835315 10.758150 BFGS: 127 09:36:11 179.379451 10.668276 BFGS: 128 09:36:12 177.933973 10.578706 BFGS: 129 09:36:12 176.498991 10.489459 BFGS: 130 09:36:12 175.073898 10.415446 BFGS: 131 09:36:12 173.661230 10.343514 BFGS: 132 09:36:12 172.261331 10.272041 BFGS: 133 09:36:12 170.873186 10.201221 BFGS: 134 09:36:12 169.493388 10.130895 BFGS: 135 09:36:12 168.121793 10.061047 BFGS: 136 09:36:12 166.758285 9.991662 BFGS: 137 09:36:12 165.402769 9.922729 BFGS: 138 09:36:12 164.055166 9.854236 BFGS: 139 09:36:12 162.715412 9.789343 BFGS: 140 09:36:12 161.383455 9.726698 BFGS: 141 09:36:12 160.059252 9.664237 BFGS: 142 09:36:12 158.742670 9.605638 BFGS: 143 09:36:12 157.432470 9.550607 BFGS: 144 09:36:13 156.127832 9.495584 BFGS: 145 09:36:13 154.828587 9.440562 BFGS: 146 09:36:13 153.534626 9.385538 BFGS: 147 09:36:13 152.245882 9.330505 BFGS: 148 09:36:13 150.962325 9.275458 BFGS: 149 09:36:13 149.683872 9.221473 BFGS: 150 09:36:13 148.409924 9.169368 BFGS: 151 09:36:13 147.140610 9.117464 BFGS: 152 09:36:13 145.876084 9.065741 BFGS: 153 09:36:13 144.616464 9.014179 BFGS: 154 09:36:13 143.361845 8.962760 BFGS: 155 09:36:14 142.112306 8.911468 BFGS: 156 09:36:14 140.867913 8.860289 BFGS: 157 09:36:14 139.628730 8.809208 BFGS: 158 09:36:14 138.394816 8.758214 BFGS: 159 09:36:14 137.166232 8.707293 BFGS: 160 09:36:14 135.943039 8.656436 BFGS: 161 09:36:15 134.725302 8.605631 BFGS: 162 09:36:15 133.513092 8.554868 BFGS: 163 09:36:15 132.306482 8.504137 BFGS: 164 09:36:15 131.105550 8.453430 BFGS: 165 09:36:15 129.910381 8.402738 BFGS: 166 09:36:15 128.721062 8.352053 BFGS: 167 09:36:16 127.537687 8.301368 BFGS: 168 09:36:16 126.360355 8.250676 BFGS: 169 09:36:16 125.189167 8.199971 BFGS: 170 09:36:16 124.024229 8.149247 BFGS: 171 09:36:16 122.865652 8.098499 BFGS: 172 09:36:16 121.713548 8.047723 BFGS: 173 09:36:16 120.568035 7.996915 BFGS: 174 09:36:17 119.429229 7.946072 BFGS: 175 09:36:17 118.297250 7.895191 BFGS: 176 09:36:17 117.172220 7.844270 BFGS: 177 09:36:17 116.054261 7.793309 BFGS: 178 09:36:17 114.943493 7.742306 BFGS: 179 09:36:17 113.840038 7.691263 BFGS: 180 09:36:18 112.744014 7.640180 BFGS: 181 09:36:18 111.655539 7.589060 BFGS: 182 09:36:18 110.574726 7.537904 BFGS: 183 09:36:18 109.501687 7.486715 BFGS: 184 09:36:19 108.436526 7.435499 BFGS: 185 09:36:19 107.379344 7.384260 BFGS: 186 09:36:19 106.330237 7.333002 BFGS: 187 09:36:19 105.289291 7.281734 BFGS: 188 09:36:19 104.256588 7.230461 BFGS: 189 09:36:19 103.232200 7.179191 BFGS: 190 09:36:19 102.216190 7.127933 BFGS: 191 09:36:20 101.208614 7.076695 BFGS: 192 09:36:20 100.209516 7.025487 BFGS: 193 09:36:20 99.218931 6.974319 BFGS: 194 09:36:20 98.236884 6.923202 BFGS: 195 09:36:21 97.263388 6.872146 BFGS: 196 09:36:21 96.298446 6.821162 BFGS: 197 09:36:21 95.342052 6.770263 BFGS: 198 09:36:21 94.394186 6.719461 BFGS: 199 09:36:21 93.454819 6.668766 BFGS: 200 09:36:21 92.523913 6.618192 BFGS: 201 09:36:22 91.601416 6.567751 BFGS: 202 09:36:22 90.687271 6.517454 BFGS: 203 09:36:22 89.781409 6.467314 BFGS: 204 09:36:22 88.883752 6.417343 BFGS: 205 09:36:22 87.994216 6.367551 BFGS: 206 09:36:22 87.112708 6.317951 BFGS: 207 09:36:22 86.239128 6.268554 BFGS: 208 09:36:22 85.373371 6.219371 BFGS: 209 09:36:22 84.515326 6.170410 BFGS: 210 09:36:22 83.664877 6.121683 BFGS: 211 09:36:22 82.821905 6.073199 BFGS: 212 09:36:22 81.986286 6.024966 BFGS: 213 09:36:22 81.157896 5.976992 BFGS: 214 09:36:22 80.336608 5.929285 BFGS: 215 09:36:22 79.522293 5.881853 BFGS: 216 09:36:22 78.714821 5.834701 BFGS: 217 09:36:22 77.914065 5.787835 BFGS: 218 09:36:22 77.119895 5.741261 BFGS: 219 09:36:22 76.332183 5.694983 BFGS: 220 09:36:23 75.550805 5.649005 BFGS: 221 09:36:23 74.775635 5.603331 BFGS: 222 09:36:23 74.006553 5.557964 BFGS: 223 09:36:23 73.243437 5.512906 BFGS: 224 09:36:23 72.486173 5.468159 BFGS: 225 09:36:23 71.734646 5.423724 BFGS: 226 09:36:23 70.988747 5.379602 BFGS: 227 09:36:23 70.248369 5.335793 BFGS: 228 09:36:23 69.513399 5.293095 BFGS: 229 09:36:23 68.783192 5.255578 BFGS: 230 09:36:23 68.058046 5.218180 BFGS: 231 09:36:24 67.337949 5.180901 BFGS: 232 09:36:24 66.622885 5.143743 BFGS: 233 09:36:24 65.912838 5.106707 BFGS: 234 09:36:24 65.207788 5.069793 BFGS: 235 09:36:24 64.507716 5.033002 BFGS: 236 09:36:24 63.812600 4.996337 BFGS: 237 09:36:24 63.122416 4.959796 BFGS: 238 09:36:24 62.437142 4.923382 BFGS: 239 09:36:24 61.756753 4.887095 BFGS: 240 09:36:24 61.081224 4.850936 BFGS: 241 09:36:24 60.410531 4.814906 BFGS: 242 09:36:24 59.744647 4.779004 BFGS: 243 09:36:24 59.083547 4.743233 BFGS: 244 09:36:24 58.427206 4.707592 BFGS: 245 09:36:24 57.775596 4.672083 BFGS: 246 09:36:24 57.128692 4.636705 BFGS: 247 09:36:24 56.486468 4.601459 BFGS: 248 09:36:24 55.848896 4.566346 BFGS: 249 09:36:25 55.215952 4.531365 BFGS: 250 09:36:25 54.587608 4.496518 BFGS: 251 09:36:25 53.963838 4.461804 BFGS: 252 09:36:25 53.344617 4.427225 BFGS: 253 09:36:25 52.729918 4.392779 BFGS: 254 09:36:25 52.119716 4.358468 BFGS: 255 09:36:25 51.513984 4.324290 BFGS: 256 09:36:25 50.912698 4.290248 BFGS: 257 09:36:25 50.315833 4.256340 BFGS: 258 09:36:25 49.723363 4.222566 BFGS: 259 09:36:26 49.135265 4.188927 BFGS: 260 09:36:26 48.551513 4.155422 BFGS: 261 09:36:26 47.972083 4.122051 BFGS: 262 09:36:26 47.396953 4.088814 BFGS: 263 09:36:26 46.826098 4.055712 BFGS: 264 09:36:26 46.259496 4.022742 BFGS: 265 09:36:26 45.697124 3.989906 BFGS: 266 09:36:27 45.138960 3.957204 BFGS: 267 09:36:27 44.584982 3.924633 BFGS: 268 09:36:27 44.035170 3.892195 BFGS: 269 09:36:27 43.489501 3.859889 BFGS: 270 09:36:27 42.947956 3.827714 BFGS: 271 09:36:27 42.410515 3.795670 BFGS: 272 09:36:27 41.877158 3.763756 BFGS: 273 09:36:28 41.347866 3.731972 BFGS: 274 09:36:28 40.822620 3.700317 BFGS: 275 09:36:28 40.301403 3.668790 BFGS: 276 09:36:28 39.784198 3.637391 BFGS: 277 09:36:28 39.270986 3.606119 BFGS: 278 09:36:29 38.761752 3.574974 BFGS: 279 09:36:29 38.256479 3.543954 BFGS: 280 09:36:29 37.755153 3.513059 BFGS: 281 09:36:29 37.257757 3.482289 BFGS: 282 09:36:30 36.764279 3.451641 BFGS: 283 09:36:30 36.274702 3.421116 BFGS: 284 09:36:30 35.789015 3.390713 BFGS: 285 09:36:30 35.307205 3.360430 BFGS: 286 09:36:30 34.829258 3.330268 BFGS: 287 09:36:30 34.355163 3.300224 BFGS: 288 09:36:30 33.884908 3.270298 BFGS: 289 09:36:30 33.418483 3.240490 BFGS: 290 09:36:30 32.955878 3.210797 BFGS: 291 09:36:30 32.497081 3.181220 BFGS: 292 09:36:31 32.042084 3.151758 BFGS: 293 09:36:31 31.590878 3.122408 BFGS: 294 09:36:31 31.143454 3.093171 BFGS: 295 09:36:31 30.699804 3.064046 BFGS: 296 09:36:31 30.259920 3.035031 BFGS: 297 09:36:31 29.823795 3.006126 BFGS: 298 09:36:31 29.391423 2.977329 BFGS: 299 09:36:31 28.962796 2.948639 BFGS: 300 09:36:31 28.537908 2.920056 BFGS: 301 09:36:31 28.116755 2.891579 BFGS: 302 09:36:31 27.699330 2.863206 BFGS: 303 09:36:31 27.285628 2.834937 BFGS: 304 09:36:31 26.875646 2.806771 BFGS: 305 09:36:31 26.469378 2.778706 BFGS: 306 09:36:32 26.066821 2.750742 BFGS: 307 09:36:32 25.667970 2.722878 BFGS: 308 09:36:32 25.272823 2.695113 BFGS: 309 09:36:32 24.881376 2.667446 BFGS: 310 09:36:32 24.493626 2.639876 BFGS: 311 09:36:32 24.109571 2.612402 BFGS: 312 09:36:32 23.729208 2.585024 BFGS: 313 09:36:32 23.352534 2.557739 BFGS: 314 09:36:32 22.979549 2.530549 BFGS: 315 09:36:32 22.610249 2.503450 BFGS: 316 09:36:32 22.244633 2.476444 BFGS: 317 09:36:32 21.882700 2.449529 BFGS: 318 09:36:33 21.524447 2.422703 BFGS: 319 09:36:33 21.169874 2.395967 BFGS: 320 09:36:33 20.818980 2.369320 BFGS: 321 09:36:33 20.471762 2.342760 BFGS: 322 09:36:33 20.128221 2.316288 BFGS: 323 09:36:33 19.788355 2.289902 BFGS: 324 09:36:33 19.452162 2.263601 BFGS: 325 09:36:33 19.119643 2.237385 BFGS: 326 09:36:33 18.790796 2.211253 BFGS: 327 09:36:33 18.465620 2.185205 BFGS: 328 09:36:33 18.144114 2.159239 BFGS: 329 09:36:33 17.826263 2.134100 BFGS: 330 09:36:34 17.511934 2.110786 BFGS: 331 09:36:34 17.201242 2.087626 BFGS: 332 09:36:34 16.894123 2.064607 BFGS: 333 09:36:34 16.590523 2.041717 BFGS: 334 09:36:34 16.290403 2.018947 BFGS: 335 09:36:34 15.993729 1.996289 BFGS: 336 09:36:34 15.700474 1.973736 BFGS: 337 09:36:34 15.410614 1.951281 BFGS: 338 09:36:34 15.124132 1.928921 BFGS: 339 09:36:34 14.840981 1.907684 BFGS: 340 09:36:34 14.560893 1.887698 BFGS: 341 09:36:34 14.283769 1.867774 BFGS: 342 09:36:34 14.009606 1.847913 BFGS: 343 09:36:34 13.738404 1.828116 BFGS: 344 09:36:34 13.470161 1.808382 BFGS: 345 09:36:34 13.204876 1.788712 BFGS: 346 09:36:35 12.942548 1.769106 BFGS: 347 09:36:35 12.683174 1.749565 BFGS: 348 09:36:35 12.426753 1.730087 BFGS: 349 09:36:35 12.173282 1.710674 BFGS: 350 09:36:35 11.922756 1.691325 BFGS: 351 09:36:35 11.675172 1.672041 BFGS: 352 09:36:36 11.430523 1.652822 BFGS: 353 09:36:36 11.188806 1.633667 BFGS: 354 09:36:36 10.950012 1.614577 BFGS: 355 09:36:36 10.714137 1.595552 BFGS: 356 09:36:36 10.481172 1.576591 BFGS: 357 09:36:36 10.251111 1.557696 BFGS: 358 09:36:36 10.023944 1.538865 BFGS: 359 09:36:36 9.799663 1.520099 BFGS: 360 09:36:37 9.578260 1.501398 BFGS: 361 09:36:37 9.359725 1.482762 BFGS: 362 09:36:37 9.144048 1.464191 BFGS: 363 09:36:37 8.931221 1.445684 BFGS: 364 09:36:37 8.721232 1.427243 BFGS: 365 09:36:37 8.514071 1.408865 BFGS: 366 09:36:38 8.309729 1.390553 BFGS: 367 09:36:38 8.108194 1.372305 BFGS: 368 09:36:38 7.909455 1.354122 BFGS: 369 09:36:38 7.713502 1.336003 BFGS: 370 09:36:38 7.520323 1.317949 BFGS: 371 09:36:38 7.329907 1.299959 BFGS: 372 09:36:38 7.142242 1.282033 BFGS: 373 09:36:38 6.957317 1.264171 BFGS: 374 09:36:38 6.775120 1.246374 BFGS: 375 09:36:39 6.595640 1.228640 BFGS: 376 09:36:39 6.418865 1.210970 BFGS: 377 09:36:39 6.244783 1.193364 BFGS: 378 09:36:39 6.073382 1.175822 BFGS: 379 09:36:39 5.904651 1.158343 BFGS: 380 09:36:39 5.738577 1.140928 BFGS: 381 09:36:39 5.575148 1.123576 BFGS: 382 09:36:40 5.414377 1.106289 BFGS: 383 09:36:40 5.256342 1.089078 BFGS: 384 09:36:40 5.101027 1.071943 BFGS: 385 09:36:40 4.948414 1.054883 BFGS: 386 09:36:40 4.798488 1.037898 BFGS: 387 09:36:40 4.651231 1.020988 BFGS: 388 09:36:40 4.506626 1.004152 BFGS: 389 09:36:40 4.364657 0.987391 BFGS: 390 09:36:40 4.225307 0.970704 BFGS: 391 09:36:40 4.088559 0.954090 BFGS: 392 09:36:41 3.954398 0.937551 BFGS: 393 09:36:41 3.822806 0.921085 BFGS: 394 09:36:41 3.693768 0.904693 BFGS: 395 09:36:41 3.567267 0.888373 BFGS: 396 09:36:41 3.443287 0.872126 BFGS: 397 09:36:41 3.321812 0.855952 BFGS: 398 09:36:41 3.202826 0.839850 BFGS: 399 09:36:41 3.086313 0.823821 BFGS: 400 09:36:41 2.972257 0.807863 BFGS: 401 09:36:42 2.860643 0.791976 BFGS: 402 09:36:42 2.751455 0.776161 BFGS: 403 09:36:42 2.644677 0.760417 BFGS: 404 09:36:42 2.540294 0.744744 BFGS: 405 09:36:42 2.438292 0.729142 BFGS: 406 09:36:42 2.338653 0.713610 BFGS: 407 09:36:42 2.241365 0.698148 BFGS: 408 09:36:43 2.146411 0.682755 BFGS: 409 09:36:43 2.053777 0.667432 BFGS: 410 09:36:43 1.963448 0.652179 BFGS: 411 09:36:43 1.875410 0.636994 BFGS: 412 09:36:43 1.789647 0.621879 BFGS: 413 09:36:43 1.706146 0.606831 BFGS: 414 09:36:43 1.624893 0.591852 BFGS: 415 09:36:43 1.545872 0.576941 BFGS: 416 09:36:43 1.469071 0.562098 BFGS: 417 09:36:43 1.394475 0.547322 BFGS: 418 09:36:44 1.322071 0.532613 BFGS: 419 09:36:44 1.251844 0.517972 BFGS: 420 09:36:44 1.183782 0.503396 BFGS: 421 09:36:44 1.117870 0.488888 BFGS: 422 09:36:44 1.054095 0.474445 BFGS: 423 09:36:44 0.992444 0.460069 BFGS: 424 09:36:44 0.932904 0.445758 BFGS: 425 09:36:44 0.875462 0.431513 BFGS: 426 09:36:44 0.820105 0.417333 BFGS: 427 09:36:44 0.766819 0.403218 BFGS: 428 09:36:44 0.715592 0.389168 BFGS: 429 09:36:44 0.666412 0.375182 BFGS: 430 09:36:44 0.619265 0.361261 BFGS: 431 09:36:45 0.574140 0.347405 BFGS: 432 09:36:45 0.531022 0.333612 BFGS: 433 09:36:45 0.489901 0.319884 BFGS: 434 09:36:45 0.450763 0.306220 BFGS: 435 09:36:45 0.413596 0.292619 BFGS: 436 09:36:45 0.378388 0.279083 BFGS: 437 09:36:45 0.345125 0.265610 BFGS: 438 09:36:45 0.313795 0.252209 BFGS: 439 09:36:45 0.284282 0.238939 BFGS: 440 09:36:45 0.256390 0.225772 BFGS: 441 09:36:46 0.230065 0.212672 BFGS: 442 09:36:46 0.205292 0.199814 BFGS: 443 09:36:46 0.181980 0.188010 BFGS: 444 09:36:46 0.160101 0.176248 BFGS: 445 09:36:46 0.139651 0.164527 BFGS: 446 09:36:46 0.120623 0.152847 BFGS: 447 09:36:47 0.103014 0.141209 BFGS: 448 09:36:47 0.086817 0.129612 BFGS: 449 09:36:47 0.072028 0.118055 BFGS: 450 09:36:47 0.058641 0.106539 BFGS: 451 09:36:47 0.046652 0.095064 BFGS: 452 09:36:47 0.036056 0.083629 BFGS: 453 09:36:47 0.026848 0.072234 BFGS: 454 09:36:47 0.019023 0.060880 BFGS: 455 09:36:47 0.012576 0.049565 BFGS: 456 09:36:47 0.007501 0.038291 BFGS: 457 09:36:47 0.003763 0.027056 BFGS: 458 09:36:48 0.001311 0.015862 BFGS: 459 09:36:48 0.000134 0.004707 BFGS: 460 09:36:48 0.000009 0.001310 BFGS: 461 09:36:48 0.000003 0.000834 BFGS: 462 09:36:48 0.000000 0.000136 BFGS: 463 09:36:48 -0.000000 0.000000 BFGS: 464 09:36:48 -0.000000 0.000000 Minimization converged after 464 steps. Maximum force component: 6.042279728833078e-13 eV/Angstrom Maximum stress component: 8.69095205409983e-15 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([[17.854269995847527, 9.193424800544455e-12, 1.1561375265013661e-15], [-8.927134997931725, 15.462251382425647, -2.2285073702870957e-15], [7.008635848919001e-16, 7.755227580644265e-15, 11.037454235948063]]) forces = [[ 3.84165730e-29 4.24547667e-28 6.04227973e-13] [ 3.84165730e-29 4.24547667e-28 6.04227973e-13] [ 3.83676683e-29 4.24547667e-28 6.04227973e-13] [-3.82943114e-29 -4.24590019e-28 -6.04227973e-13] [-3.82820852e-29 -4.24611196e-28 -6.04227973e-13] [-3.83676683e-29 -4.24547667e-28 -6.04227973e-13] [-5.19475163e-13 -2.28889239e-13 -2.01409324e-13] [ 4.57961477e-13 -3.35434068e-13 -2.01409324e-13] [ 6.15136854e-14 5.64323307e-13 -2.01409324e-13] [-5.19475163e-13 -2.28889239e-13 -2.01409324e-13] [ 4.57961477e-13 -3.35434068e-13 -2.01409324e-13] [ 6.15136854e-14 5.64323307e-13 -2.01409324e-13] [-5.19475163e-13 -2.28889239e-13 -2.01409324e-13] [ 4.57961477e-13 -3.35434068e-13 -2.01409324e-13] [ 6.15136854e-14 5.64323307e-13 -2.01409324e-13] [ 5.19475163e-13 2.28889239e-13 2.01409324e-13] [-4.57961477e-13 3.35434068e-13 2.01409324e-13] [-6.15136854e-14 -5.64323307e-13 2.01409324e-13] [ 5.19475163e-13 2.28889239e-13 2.01409324e-13] [-4.57961477e-13 3.35434068e-13 2.01409324e-13] [-6.15136854e-14 -5.64323307e-13 2.01409324e-13] [ 5.19475163e-13 2.28889239e-13 2.01409324e-13] [-4.57961477e-13 3.35434068e-13 2.01409324e-13] [-6.15136854e-14 -5.64323307e-13 2.01409324e-13]] stress = [-8.69095205e-15 -8.69095205e-15 -2.18811767e-15 4.80234277e-30 3.28377661e-31 2.64464382e-30] energy per atom = -1.8503717077085943e-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.