element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 16:06:53 675.051008 21.199285 BFGS: 1 16:06:53 671.391161 21.073613 BFGS: 2 16:06:54 667.814974 20.949655 BFGS: 3 16:06:54 664.304547 20.827104 BFGS: 4 16:06:54 660.849208 20.705758 BFGS: 5 16:06:54 657.441829 20.587205 BFGS: 6 16:06:54 654.073476 20.472157 BFGS: 7 16:06:54 650.737469 20.359648 BFGS: 8 16:06:54 647.431619 20.251467 BFGS: 9 16:06:54 644.154707 20.143457 BFGS: 10 16:06:54 640.905070 20.035681 BFGS: 11 16:06:54 637.681380 19.928191 BFGS: 12 16:06:54 634.482557 19.821366 BFGS: 13 16:06:54 631.307986 19.716514 BFGS: 14 16:06:54 628.156359 19.615187 BFGS: 15 16:06:54 625.026664 19.515055 BFGS: 16 16:06:54 621.918171 19.416155 BFGS: 17 16:06:54 618.830268 19.319006 BFGS: 18 16:06:54 615.762033 19.222438 BFGS: 19 16:06:55 612.713452 19.126393 BFGS: 20 16:06:55 609.684449 19.030827 BFGS: 21 16:06:55 606.674904 18.935709 BFGS: 22 16:06:55 603.684662 18.841017 BFGS: 23 16:06:55 600.713548 18.746733 BFGS: 24 16:06:55 597.761370 18.652847 BFGS: 25 16:06:55 594.827926 18.559349 BFGS: 26 16:06:55 591.912848 18.466442 BFGS: 27 16:06:55 589.015981 18.375713 BFGS: 28 16:06:55 586.141507 18.286410 BFGS: 29 16:06:55 583.288639 18.197543 BFGS: 30 16:06:55 580.457165 18.109124 BFGS: 31 16:06:55 577.646865 18.021162 BFGS: 32 16:06:55 574.857512 17.933662 BFGS: 33 16:06:55 572.088872 17.846628 BFGS: 34 16:06:55 569.340709 17.760063 BFGS: 35 16:06:55 566.612721 17.676398 BFGS: 36 16:06:55 563.903248 17.595297 BFGS: 37 16:06:56 561.211049 17.514652 BFGS: 38 16:06:56 558.535840 17.434441 BFGS: 39 16:06:56 555.877364 17.354648 BFGS: 40 16:06:56 553.235382 17.275262 BFGS: 41 16:06:56 550.609672 17.196273 BFGS: 42 16:06:56 548.000025 17.117674 BFGS: 43 16:06:56 545.406239 17.039461 BFGS: 44 16:06:56 542.827904 16.966070 BFGS: 45 16:06:56 540.262754 16.892948 BFGS: 46 16:06:56 537.710666 16.820103 BFGS: 47 16:06:56 535.171508 16.747537 BFGS: 48 16:06:56 532.645148 16.675254 BFGS: 49 16:06:56 530.131451 16.603254 BFGS: 50 16:06:56 527.630284 16.531539 BFGS: 51 16:06:56 525.141515 16.460107 BFGS: 52 16:06:56 522.665014 16.388957 BFGS: 53 16:06:56 520.200654 16.318089 BFGS: 54 16:06:57 517.748309 16.247501 BFGS: 55 16:06:57 515.307858 16.177191 BFGS: 56 16:06:57 512.879182 16.107158 BFGS: 57 16:06:57 510.462165 16.037399 BFGS: 58 16:06:57 508.056695 15.967913 BFGS: 59 16:06:57 505.662664 15.898698 BFGS: 60 16:06:57 503.279963 15.829751 BFGS: 61 16:06:57 500.908490 15.761071 BFGS: 62 16:06:57 498.548145 15.692656 BFGS: 63 16:06:57 496.198830 15.624503 BFGS: 64 16:06:57 493.860450 15.556610 BFGS: 65 16:06:57 491.532913 15.488976 BFGS: 66 16:06:58 489.216129 15.421599 BFGS: 67 16:06:58 486.910013 15.354476 BFGS: 68 16:06:58 484.614478 15.287605 BFGS: 69 16:06:58 482.329444 15.220985 BFGS: 70 16:06:58 480.054829 15.154613 BFGS: 71 16:06:58 477.790557 15.088488 BFGS: 72 16:06:58 475.536551 15.022607 BFGS: 73 16:06:59 473.292738 14.956970 BFGS: 74 16:06:59 471.059047 14.891573 BFGS: 75 16:06:59 468.835408 14.826416 BFGS: 76 16:06:59 466.621752 14.761495 BFGS: 77 16:06:59 464.418015 14.696811 BFGS: 78 16:06:59 462.224130 14.632360 BFGS: 79 16:07:00 460.040036 14.568141 BFGS: 80 16:07:00 457.865671 14.504153 BFGS: 81 16:07:00 455.700975 14.440393 BFGS: 82 16:07:00 453.545891 14.376860 BFGS: 83 16:07:00 451.400360 14.313553 BFGS: 84 16:07:00 449.264328 14.250469 BFGS: 85 16:07:01 447.137740 14.187608 BFGS: 86 16:07:01 445.020543 14.124968 BFGS: 87 16:07:01 442.912685 14.062546 BFGS: 88 16:07:01 440.814116 14.000342 BFGS: 89 16:07:01 438.724786 13.938355 BFGS: 90 16:07:01 436.644647 13.876582 BFGS: 91 16:07:01 434.573650 13.815023 BFGS: 92 16:07:01 432.511750 13.753675 BFGS: 93 16:07:02 430.458901 13.692538 BFGS: 94 16:07:02 428.415058 13.631610 BFGS: 95 16:07:02 426.380177 13.570890 BFGS: 96 16:07:02 424.354217 13.510376 BFGS: 97 16:07:02 422.337134 13.450068 BFGS: 98 16:07:02 420.328887 13.389963 BFGS: 99 16:07:02 418.329436 13.330061 BFGS: 100 16:07:03 416.338741 13.270361 BFGS: 101 16:07:03 414.356764 13.210860 BFGS: 102 16:07:03 412.383465 13.151559 BFGS: 103 16:07:03 410.418807 13.092456 BFGS: 104 16:07:03 408.462754 13.033549 BFGS: 105 16:07:03 406.515268 12.974837 BFGS: 106 16:07:03 404.576314 12.916320 BFGS: 107 16:07:03 402.645857 12.857996 BFGS: 108 16:07:03 400.723861 12.799865 BFGS: 109 16:07:04 398.810294 12.741924 BFGS: 110 16:07:04 396.905120 12.684173 BFGS: 111 16:07:04 395.008308 12.626612 BFGS: 112 16:07:04 393.119825 12.569238 BFGS: 113 16:07:05 391.239637 12.512051 BFGS: 114 16:07:05 389.367715 12.455050 BFGS: 115 16:07:05 387.504026 12.398233 BFGS: 116 16:07:05 385.648540 12.341601 BFGS: 117 16:07:05 383.801226 12.285151 BFGS: 118 16:07:05 381.962055 12.228883 BFGS: 119 16:07:05 380.130996 12.172796 BFGS: 120 16:07:05 378.308021 12.116890 BFGS: 121 16:07:05 376.493100 12.061162 BFGS: 122 16:07:05 374.686206 12.005612 BFGS: 123 16:07:05 372.887310 11.950240 BFGS: 124 16:07:06 371.096384 11.895044 BFGS: 125 16:07:06 369.313401 11.840024 BFGS: 126 16:07:06 367.538334 11.785179 BFGS: 127 16:07:06 365.771156 11.730507 BFGS: 128 16:07:06 364.011840 11.676008 BFGS: 129 16:07:06 362.260360 11.621681 BFGS: 130 16:07:06 360.516690 11.567525 BFGS: 131 16:07:06 358.780804 11.513540 BFGS: 132 16:07:06 357.052677 11.459724 BFGS: 133 16:07:06 355.332284 11.406078 BFGS: 134 16:07:06 353.619600 11.352599 BFGS: 135 16:07:06 351.914981 11.299299 BFGS: 136 16:07:07 350.218830 11.246192 BFGS: 137 16:07:07 348.531114 11.193275 BFGS: 138 16:07:07 346.851796 11.140679 BFGS: 139 16:07:07 345.180882 11.088562 BFGS: 140 16:07:07 343.518466 11.036600 BFGS: 141 16:07:07 341.864466 10.984797 BFGS: 142 16:07:07 340.218810 10.933157 BFGS: 143 16:07:07 338.581433 10.881681 BFGS: 144 16:07:07 336.952276 10.830372 BFGS: 145 16:07:07 335.331282 10.779231 BFGS: 146 16:07:07 333.718400 10.728258 BFGS: 147 16:07:07 332.113583 10.677455 BFGS: 148 16:07:07 330.516786 10.626821 BFGS: 149 16:07:07 328.927965 10.576357 BFGS: 150 16:07:07 327.347080 10.526062 BFGS: 151 16:07:07 325.774093 10.475937 BFGS: 152 16:07:07 324.208966 10.425981 BFGS: 153 16:07:07 322.651663 10.376195 BFGS: 154 16:07:07 321.102150 10.326576 BFGS: 155 16:07:08 319.560393 10.277126 BFGS: 156 16:07:08 318.026359 10.227844 BFGS: 157 16:07:08 316.500017 10.178729 BFGS: 158 16:07:08 314.981333 10.129780 BFGS: 159 16:07:08 313.470279 10.080998 BFGS: 160 16:07:08 311.966824 10.032381 BFGS: 161 16:07:08 310.470938 9.983929 BFGS: 162 16:07:08 308.982593 9.935641 BFGS: 163 16:07:08 307.501758 9.887518 BFGS: 164 16:07:08 306.028406 9.839557 BFGS: 165 16:07:08 304.562508 9.791759 BFGS: 166 16:07:08 303.104037 9.744123 BFGS: 167 16:07:08 301.652965 9.696648 BFGS: 168 16:07:08 300.209265 9.649334 BFGS: 169 16:07:08 298.772910 9.602180 BFGS: 170 16:07:08 297.343872 9.555185 BFGS: 171 16:07:08 295.922124 9.508349 BFGS: 172 16:07:08 294.507642 9.461671 BFGS: 173 16:07:08 293.100397 9.415151 BFGS: 174 16:07:08 291.700364 9.368788 BFGS: 175 16:07:08 290.307517 9.322581 BFGS: 176 16:07:08 288.921830 9.276529 BFGS: 177 16:07:08 287.543276 9.230633 BFGS: 178 16:07:08 286.171832 9.184890 BFGS: 179 16:07:08 284.807470 9.139356 BFGS: 180 16:07:08 283.450170 9.094312 BFGS: 181 16:07:08 282.100054 9.049392 BFGS: 182 16:07:08 280.757077 9.004606 BFGS: 183 16:07:08 279.421196 8.959956 BFGS: 184 16:07:08 278.092370 8.915448 BFGS: 185 16:07:08 276.770561 8.871082 BFGS: 186 16:07:08 275.455734 8.826861 BFGS: 187 16:07:08 274.147852 8.782785 BFGS: 188 16:07:09 272.846881 8.738855 BFGS: 189 16:07:09 271.552789 8.695072 BFGS: 190 16:07:09 270.265542 8.651434 BFGS: 191 16:07:09 268.985109 8.607942 BFGS: 192 16:07:09 267.711459 8.564595 BFGS: 193 16:07:09 266.444561 8.521394 BFGS: 194 16:07:09 265.184386 8.478337 BFGS: 195 16:07:09 263.930905 8.435424 BFGS: 196 16:07:09 262.684088 8.392655 BFGS: 197 16:07:09 261.443907 8.350028 BFGS: 198 16:07:09 260.210335 8.307544 BFGS: 199 16:07:09 258.983343 8.265201 BFGS: 200 16:07:09 257.762906 8.222999 BFGS: 201 16:07:09 256.548996 8.180938 BFGS: 202 16:07:09 255.341587 8.139016 BFGS: 203 16:07:09 254.140654 8.097234 BFGS: 204 16:07:09 252.946169 8.055590 BFGS: 205 16:07:09 251.758110 8.014084 BFGS: 206 16:07:09 250.576449 7.972715 BFGS: 207 16:07:09 249.401163 7.931483 BFGS: 208 16:07:09 248.232227 7.890387 BFGS: 209 16:07:09 247.069617 7.849426 BFGS: 210 16:07:09 245.913309 7.808600 BFGS: 211 16:07:09 244.763279 7.767908 BFGS: 212 16:07:09 243.619503 7.727350 BFGS: 213 16:07:09 242.481959 7.686925 BFGS: 214 16:07:09 241.350623 7.646632 BFGS: 215 16:07:10 240.225473 7.606471 BFGS: 216 16:07:10 239.106485 7.566441 BFGS: 217 16:07:10 237.993637 7.526542 BFGS: 218 16:07:10 236.886907 7.486773 BFGS: 219 16:07:10 235.786272 7.447134 BFGS: 220 16:07:10 234.691710 7.407623 BFGS: 221 16:07:10 233.603185 7.368836 BFGS: 222 16:07:10 232.520653 7.330926 BFGS: 223 16:07:10 231.444162 7.293205 BFGS: 224 16:07:10 230.373666 7.255663 BFGS: 225 16:07:10 229.309124 7.218289 BFGS: 226 16:07:10 228.250503 7.181077 BFGS: 227 16:07:10 227.197771 7.144020 BFGS: 228 16:07:10 226.150901 7.107113 BFGS: 229 16:07:10 225.109869 7.070350 BFGS: 230 16:07:10 224.074649 7.033730 BFGS: 231 16:07:10 223.045219 6.997247 BFGS: 232 16:07:10 222.021558 6.960900 BFGS: 233 16:07:10 221.003645 6.924685 BFGS: 234 16:07:10 219.991457 6.888601 BFGS: 235 16:07:10 218.984977 6.852646 BFGS: 236 16:07:10 217.984182 6.816819 BFGS: 237 16:07:10 216.989053 6.781117 BFGS: 238 16:07:10 215.999571 6.745539 BFGS: 239 16:07:10 215.015716 6.710084 BFGS: 240 16:07:10 214.037468 6.674752 BFGS: 241 16:07:10 213.064807 6.639540 BFGS: 242 16:07:10 212.097714 6.604448 BFGS: 243 16:07:10 211.136170 6.569475 BFGS: 244 16:07:10 210.180154 6.534621 BFGS: 245 16:07:10 209.229647 6.499884 BFGS: 246 16:07:10 208.284630 6.465263 BFGS: 247 16:07:10 207.345083 6.430758 BFGS: 248 16:07:10 206.410986 6.396368 BFGS: 249 16:07:11 205.482319 6.362093 BFGS: 250 16:07:11 204.559064 6.327931 BFGS: 251 16:07:11 203.641200 6.293883 BFGS: 252 16:07:11 202.728708 6.259947 BFGS: 253 16:07:11 201.821569 6.226122 BFGS: 254 16:07:11 200.919762 6.192409 BFGS: 255 16:07:11 200.023268 6.158806 BFGS: 256 16:07:11 199.132069 6.125314 BFGS: 257 16:07:11 198.246143 6.091931 BFGS: 258 16:07:11 197.365414 6.059218 BFGS: 259 16:07:11 196.489071 6.026884 BFGS: 260 16:07:11 195.616813 5.994640 BFGS: 261 16:07:11 194.748670 5.962486 BFGS: 262 16:07:11 193.884670 5.930422 BFGS: 263 16:07:11 193.024837 5.898448 BFGS: 264 16:07:11 192.169195 5.866566 BFGS: 265 16:07:11 191.317761 5.834774 BFGS: 266 16:07:11 190.470554 5.803074 BFGS: 267 16:07:11 189.627588 5.771464 BFGS: 268 16:07:11 188.788876 5.739945 BFGS: 269 16:07:11 187.954429 5.708516 BFGS: 270 16:07:11 187.124257 5.677178 BFGS: 271 16:07:11 186.298367 5.645929 BFGS: 272 16:07:11 185.476766 5.614770 BFGS: 273 16:07:11 184.659459 5.583700 BFGS: 274 16:07:11 183.846449 5.552719 BFGS: 275 16:07:11 183.037741 5.521825 BFGS: 276 16:07:11 182.233334 5.491020 BFGS: 277 16:07:11 181.433231 5.460302 BFGS: 278 16:07:11 180.637430 5.429671 BFGS: 279 16:07:11 179.845932 5.399126 BFGS: 280 16:07:11 179.058733 5.368668 BFGS: 281 16:07:11 178.275833 5.338295 BFGS: 282 16:07:11 177.497227 5.308008 BFGS: 283 16:07:11 176.722912 5.277806 BFGS: 284 16:07:11 175.952885 5.247688 BFGS: 285 16:07:12 175.187139 5.217655 BFGS: 286 16:07:12 174.425671 5.187706 BFGS: 287 16:07:12 173.668473 5.157840 BFGS: 288 16:07:12 172.915541 5.128057 BFGS: 289 16:07:12 172.166844 5.098950 BFGS: 290 16:07:12 171.422496 5.069909 BFGS: 291 16:07:12 170.682467 5.040932 BFGS: 292 16:07:12 169.946728 5.012021 BFGS: 293 16:07:12 169.215252 4.983179 BFGS: 294 16:07:12 168.488002 4.954407 BFGS: 295 16:07:12 167.764803 4.925824 BFGS: 296 16:07:12 167.045659 4.897362 BFGS: 297 16:07:12 166.330571 4.868988 BFGS: 298 16:07:12 165.619505 4.840698 BFGS: 299 16:07:12 164.912430 4.812490 BFGS: 300 16:07:12 164.209315 4.784361 BFGS: 301 16:07:12 163.510133 4.756309 BFGS: 302 16:07:12 162.814859 4.728333 BFGS: 303 16:07:12 162.123466 4.700431 BFGS: 304 16:07:12 161.435932 4.672602 BFGS: 305 16:07:12 160.752234 4.644845 BFGS: 306 16:07:12 160.072351 4.617280 BFGS: 307 16:07:12 159.396181 4.591054 BFGS: 308 16:07:12 158.723640 4.564933 BFGS: 309 16:07:12 158.054723 4.538906 BFGS: 310 16:07:12 157.389425 4.512964 BFGS: 311 16:07:12 156.727736 4.487101 BFGS: 312 16:07:12 156.069648 4.461312 BFGS: 313 16:07:12 155.415150 4.435594 BFGS: 314 16:07:12 154.764233 4.409944 BFGS: 315 16:07:12 154.116886 4.384361 BFGS: 316 16:07:12 153.473015 4.359725 BFGS: 317 16:07:13 152.832195 4.336241 BFGS: 318 16:07:13 152.194321 4.312889 BFGS: 319 16:07:13 151.559328 4.289666 BFGS: 320 16:07:13 150.927155 4.266568 BFGS: 321 16:07:13 150.297746 4.243591 BFGS: 322 16:07:13 149.671051 4.220731 BFGS: 323 16:07:13 149.047023 4.197986 BFGS: 324 16:07:13 148.425620 4.175352 BFGS: 325 16:07:13 147.806801 4.152827 BFGS: 326 16:07:13 147.190529 4.130406 BFGS: 327 16:07:13 146.576771 4.108089 BFGS: 328 16:07:13 145.965495 4.085871 BFGS: 329 16:07:13 145.356671 4.063751 BFGS: 330 16:07:13 144.750266 4.042086 BFGS: 331 16:07:13 144.146101 4.021579 BFGS: 332 16:07:13 143.544015 4.001070 BFGS: 333 16:07:13 142.943971 3.980573 BFGS: 334 16:07:13 142.345938 3.960100 BFGS: 335 16:07:13 141.749895 3.939657 BFGS: 336 16:07:13 141.155824 3.919251 BFGS: 337 16:07:13 140.563616 3.900807 BFGS: 338 16:07:13 139.973155 3.882828 BFGS: 339 16:07:13 139.384401 3.864892 BFGS: 340 16:07:13 138.797308 3.847005 BFGS: 341 16:07:13 138.211839 3.829173 BFGS: 342 16:07:13 137.627968 3.811399 BFGS: 343 16:07:13 137.045674 3.793686 BFGS: 344 16:07:13 136.464942 3.776034 BFGS: 345 16:07:14 135.885761 3.758446 BFGS: 346 16:07:14 135.308121 3.740922 BFGS: 347 16:07:14 134.732015 3.723461 BFGS: 348 16:07:14 134.157438 3.706063 BFGS: 349 16:07:14 133.584387 3.693214 BFGS: 350 16:07:14 133.012858 3.681375 BFGS: 351 16:07:14 132.442813 3.670139 BFGS: 352 16:07:14 131.874196 3.659219 BFGS: 353 16:07:14 131.307048 3.648285 BFGS: 354 16:07:14 130.741375 3.637354 BFGS: 355 16:07:14 130.177182 3.626441 BFGS: 356 16:07:14 129.614472 3.615558 BFGS: 357 16:07:14 129.053244 3.604713 BFGS: 358 16:07:14 128.493501 3.593912 BFGS: 359 16:07:14 127.935240 3.583161 BFGS: 360 16:07:14 127.378460 3.572462 BFGS: 361 16:07:14 126.823158 3.561818 BFGS: 362 16:07:14 126.269331 3.551232 BFGS: 363 16:07:14 125.716975 3.540704 BFGS: 364 16:07:14 125.166086 3.530235 BFGS: 365 16:07:14 124.616660 3.519826 BFGS: 366 16:07:14 124.068693 3.509477 BFGS: 367 16:07:14 123.522179 3.499187 BFGS: 368 16:07:14 122.977113 3.488956 BFGS: 369 16:07:14 122.433490 3.478785 BFGS: 370 16:07:14 121.891799 3.468682 BFGS: 371 16:07:14 121.352180 3.458648 BFGS: 372 16:07:15 120.814625 3.448683 BFGS: 373 16:07:15 120.279119 3.438787 BFGS: 374 16:07:15 119.745656 3.428991 BFGS: 375 16:07:15 119.214235 3.419307 BFGS: 376 16:07:15 118.684850 3.409724 BFGS: 377 16:07:15 118.157491 3.400368 BFGS: 378 16:07:15 117.632079 3.392103 BFGS: 379 16:07:15 117.108618 3.383893 BFGS: 380 16:07:15 116.587085 3.375737 BFGS: 381 16:07:15 116.067460 3.367634 BFGS: 382 16:07:15 115.549720 3.359583 BFGS: 383 16:07:15 115.033847 3.351582 BFGS: 384 16:07:15 114.519822 3.343632 BFGS: 385 16:07:15 114.007625 3.335732 BFGS: 386 16:07:15 113.497239 3.327880 BFGS: 387 16:07:15 112.988646 3.320076 BFGS: 388 16:07:15 112.481828 3.312319 BFGS: 389 16:07:16 111.976768 3.304608 BFGS: 390 16:07:16 111.473450 3.296943 BFGS: 391 16:07:16 110.971856 3.289322 BFGS: 392 16:07:16 110.471971 3.281744 BFGS: 393 16:07:16 109.973779 3.274208 BFGS: 394 16:07:16 109.477262 3.266713 BFGS: 395 16:07:16 108.982405 3.259259 BFGS: 396 16:07:16 108.489194 3.251843 BFGS: 397 16:07:16 107.997610 3.244464 BFGS: 398 16:07:16 107.507640 3.237122 BFGS: 399 16:07:16 107.019267 3.229814 BFGS: 400 16:07:16 106.532475 3.222540 BFGS: 401 16:07:16 106.047250 3.215299 BFGS: 402 16:07:16 105.563575 3.208088 BFGS: 403 16:07:16 105.081434 3.200907 BFGS: 404 16:07:16 104.600812 3.193755 BFGS: 405 16:07:17 104.121693 3.186629 BFGS: 406 16:07:17 103.644061 3.179528 BFGS: 407 16:07:17 103.167900 3.172451 BFGS: 408 16:07:17 102.693194 3.165397 BFGS: 409 16:07:17 102.219926 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32.213578 1.460124 BFGS: 594 16:07:22 31.970695 1.454986 BFGS: 595 16:07:22 31.730699 1.449778 BFGS: 596 16:07:22 31.493497 1.444505 BFGS: 597 16:07:22 31.259002 1.439176 BFGS: 598 16:07:22 31.027131 1.433794 BFGS: 599 16:07:22 30.797808 1.428365 BFGS: 600 16:07:22 30.570959 1.422893 BFGS: 601 16:07:22 30.346514 1.417383 BFGS: 602 16:07:22 30.124408 1.411839 BFGS: 603 16:07:22 29.904576 1.406264 BFGS: 604 16:07:22 29.686957 1.400661 BFGS: 605 16:07:22 29.471494 1.395034 BFGS: 606 16:07:22 29.258128 1.389385 BFGS: 607 16:07:22 29.046807 1.383716 BFGS: 608 16:07:22 28.837477 1.378031 BFGS: 609 16:07:22 28.630088 1.372331 BFGS: 610 16:07:22 28.424591 1.366617 BFGS: 611 16:07:22 28.220939 1.360894 BFGS: 612 16:07:22 28.019087 1.355161 BFGS: 613 16:07:22 27.818990 1.349420 BFGS: 614 16:07:22 27.620605 1.343674 BFGS: 615 16:07:22 27.423892 1.337923 BFGS: 616 16:07:22 27.228811 1.332169 BFGS: 617 16:07:22 27.035324 1.326413 BFGS: 618 16:07:22 26.843393 1.320657 BFGS: 619 16:07:22 26.652983 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0.792494 BFGS: 725 16:07:25 11.161912 0.788225 BFGS: 726 16:07:25 11.056300 0.783968 BFGS: 727 16:07:25 10.951432 0.779722 BFGS: 728 16:07:25 10.847305 0.775488 BFGS: 729 16:07:25 10.743920 0.771265 BFGS: 730 16:07:25 10.641276 0.767054 BFGS: 731 16:07:25 10.539372 0.762853 BFGS: 732 16:07:25 10.438236 0.758664 BFGS: 733 16:07:25 10.338230 0.754494 BFGS: 734 16:07:25 10.239460 0.750354 BFGS: 735 16:07:25 10.141872 0.746244 BFGS: 736 16:07:25 10.045421 0.742161 BFGS: 737 16:07:26 9.950065 0.738105 BFGS: 738 16:07:26 9.855769 0.734073 BFGS: 739 16:07:26 9.762498 0.730066 BFGS: 740 16:07:26 9.670222 0.726081 BFGS: 741 16:07:26 9.578914 0.722117 BFGS: 742 16:07:26 9.488548 0.718175 BFGS: 743 16:07:26 9.399100 0.714252 BFGS: 744 16:07:26 9.310549 0.710348 BFGS: 745 16:07:26 9.222875 0.706463 BFGS: 746 16:07:26 9.136057 0.702596 BFGS: 747 16:07:26 9.050078 0.698745 BFGS: 748 16:07:26 8.964920 0.694911 BFGS: 749 16:07:26 8.880568 0.691093 BFGS: 750 16:07:26 8.797007 0.687290 BFGS: 751 16:07:26 8.714221 0.683502 BFGS: 752 16:07:26 8.632197 0.679728 BFGS: 753 16:07:26 8.550921 0.675969 BFGS: 754 16:07:26 8.470380 0.672223 BFGS: 755 16:07:26 8.390563 0.668490 BFGS: 756 16:07:26 8.311457 0.664771 BFGS: 757 16:07:26 8.233051 0.661064 BFGS: 758 16:07:26 8.155334 0.657369 BFGS: 759 16:07:26 8.078295 0.653686 BFGS: 760 16:07:26 8.001924 0.650015 BFGS: 761 16:07:26 7.926211 0.646355 BFGS: 762 16:07:26 7.851146 0.642706 BFGS: 763 16:07:26 7.776721 0.639068 BFGS: 764 16:07:26 7.702925 0.635441 BFGS: 765 16:07:26 7.629750 0.631825 BFGS: 766 16:07:26 7.557187 0.628218 BFGS: 767 16:07:26 7.485227 0.624622 BFGS: 768 16:07:27 7.413863 0.621035 BFGS: 769 16:07:27 7.343087 0.617458 BFGS: 770 16:07:27 7.272891 0.613891 BFGS: 771 16:07:27 7.203266 0.610333 BFGS: 772 16:07:27 7.134280 0.606784 BFGS: 773 16:07:27 7.066458 0.603245 BFGS: 774 16:07:27 6.999866 0.599719 BFGS: 775 16:07:27 6.934438 0.596205 BFGS: 776 16:07:27 6.870111 0.592701 BFGS: 777 16:07:27 6.806825 0.589208 BFGS: 778 16:07:27 6.744520 0.585726 BFGS: 779 16:07:27 6.683144 0.582253 BFGS: 780 16:07:27 6.622642 0.578790 BFGS: 781 16:07:27 6.562964 0.575336 BFGS: 782 16:07:27 6.504063 0.571891 BFGS: 783 16:07:27 6.445894 0.568454 BFGS: 784 16:07:27 6.388414 0.565025 BFGS: 785 16:07:27 6.331583 0.561604 BFGS: 786 16:07:27 6.275362 0.558192 BFGS: 787 16:07:27 6.219715 0.554786 BFGS: 788 16:07:27 6.164610 0.551388 BFGS: 789 16:07:27 6.110014 0.547997 BFGS: 790 16:07:27 6.055898 0.544613 BFGS: 791 16:07:27 6.002235 0.541235 BFGS: 792 16:07:27 5.948999 0.537865 BFGS: 793 16:07:27 5.896166 0.534501 BFGS: 794 16:07:27 5.843714 0.531143 BFGS: 795 16:07:27 5.791623 0.527791 BFGS: 796 16:07:27 5.739874 0.524446 BFGS: 797 16:07:27 5.688450 0.521106 BFGS: 798 16:07:27 5.637334 0.517773 BFGS: 799 16:07:28 5.586512 0.514445 BFGS: 800 16:07:28 5.535971 0.521632 BFGS: 801 16:07:28 5.485697 0.532567 BFGS: 802 16:07:28 5.435682 0.543024 BFGS: 803 16:07:28 5.385913 0.553011 BFGS: 804 16:07:28 5.336382 0.562535 BFGS: 805 16:07:28 5.287080 0.571604 BFGS: 806 16:07:28 5.238001 0.580224 BFGS: 807 16:07:28 5.189137 0.588405 BFGS: 808 16:07:28 5.140483 0.596154 BFGS: 809 16:07:29 5.092034 0.603479 BFGS: 810 16:07:29 5.043784 0.610390 BFGS: 811 16:07:29 4.995730 0.616893 BFGS: 812 16:07:29 4.947868 0.622998 BFGS: 813 16:07:29 4.900196 0.628714 BFGS: 814 16:07:29 4.852711 0.634049 BFGS: 815 16:07:29 4.805410 0.639011 BFGS: 816 16:07:29 4.758292 0.643610 BFGS: 817 16:07:29 4.711357 0.647854 BFGS: 818 16:07:29 4.664601 0.651752 BFGS: 819 16:07:29 4.618026 0.655311 BFGS: 820 16:07:29 4.571631 0.658541 BFGS: 821 16:07:29 4.525414 0.661451 BFGS: 822 16:07:30 4.479377 0.664048 BFGS: 823 16:07:30 4.433520 0.666340 BFGS: 824 16:07:30 4.387843 0.668337 BFGS: 825 16:07:30 4.342347 0.670046 BFGS: 826 16:07:30 4.297032 0.671474 BFGS: 827 16:07:30 4.251899 0.672631 BFGS: 828 16:07:30 4.206949 0.673524 BFGS: 829 16:07:30 4.162185 0.674160 BFGS: 830 16:07:30 4.117605 0.674546 BFGS: 831 16:07:30 4.073213 0.674692 BFGS: 832 16:07:30 4.029009 0.674602 BFGS: 833 16:07:30 3.984994 0.674286 BFGS: 834 16:07:30 3.941171 0.673749 BFGS: 835 16:07:30 3.897540 0.672998 BFGS: 836 16:07:30 3.854104 0.672041 BFGS: 837 16:07:30 3.810859 0.670884 BFGS: 838 16:07:30 3.767764 0.669540 BFGS: 839 16:07:30 3.724854 0.668034 BFGS: 840 16:07:30 3.682130 0.666374 BFGS: 841 16:07:31 3.639591 0.664566 BFGS: 842 16:07:31 3.597240 0.662616 BFGS: 843 16:07:31 3.555076 0.660530 BFGS: 844 16:07:31 3.513101 0.658315 BFGS: 845 16:07:31 3.471315 0.655976 BFGS: 846 16:07:31 3.429720 0.653518 BFGS: 847 16:07:31 3.388318 0.650946 BFGS: 848 16:07:31 3.347110 0.648266 BFGS: 849 16:07:31 3.306097 0.645481 BFGS: 850 16:07:31 3.265282 0.642597 BFGS: 851 16:07:31 3.224665 0.639618 BFGS: 852 16:07:31 3.184249 0.636548 BFGS: 853 16:07:31 3.144036 0.633390 BFGS: 854 16:07:31 3.104027 0.630149 BFGS: 855 16:07:31 3.064224 0.626828 BFGS: 856 16:07:31 3.024630 0.623432 BFGS: 857 16:07:31 2.985246 0.619962 BFGS: 858 16:07:31 2.946074 0.616423 BFGS: 859 16:07:31 2.907116 0.612817 BFGS: 860 16:07:31 2.868374 0.609148 BFGS: 861 16:07:31 2.829851 0.605418 BFGS: 862 16:07:31 2.791547 0.601631 BFGS: 863 16:07:31 2.753465 0.597788 BFGS: 864 16:07:31 2.715607 0.593893 BFGS: 865 16:07:31 2.677974 0.589947 BFGS: 866 16:07:31 2.640570 0.585953 BFGS: 867 16:07:31 2.603394 0.581914 BFGS: 868 16:07:31 2.566450 0.577831 BFGS: 869 16:07:31 2.529740 0.573707 BFGS: 870 16:07:31 2.493264 0.569544 BFGS: 871 16:07:31 2.457025 0.565343 BFGS: 872 16:07:31 2.421024 0.561106 BFGS: 873 16:07:31 2.385264 0.556835 BFGS: 874 16:07:31 2.349745 0.552532 BFGS: 875 16:07:31 2.314470 0.548199 BFGS: 876 16:07:31 2.279441 0.543836 BFGS: 877 16:07:32 2.244658 0.539446 BFGS: 878 16:07:32 2.210123 0.535030 BFGS: 879 16:07:32 2.175839 0.530589 BFGS: 880 16:07:32 2.141806 0.526125 BFGS: 881 16:07:32 2.108025 0.521639 BFGS: 882 16:07:32 2.074499 0.517132 BFGS: 883 16:07:32 2.041229 0.512605 BFGS: 884 16:07:32 2.008216 0.508060 BFGS: 885 16:07:32 1.975462 0.503497 BFGS: 886 16:07:32 1.942967 0.498918 BFGS: 887 16:07:32 1.910733 0.494324 BFGS: 888 16:07:32 1.878765 0.489719 BFGS: 889 16:07:32 1.847090 0.485115 BFGS: 890 16:07:32 1.815708 0.480514 BFGS: 891 16:07:32 1.784621 0.475916 BFGS: 892 16:07:32 1.753827 0.471320 BFGS: 893 16:07:32 1.723327 0.466728 BFGS: 894 16:07:32 1.693121 0.462140 BFGS: 895 16:07:32 1.663209 0.457557 BFGS: 896 16:07:32 1.633590 0.452978 BFGS: 897 16:07:32 1.604265 0.448404 BFGS: 898 16:07:32 1.575234 0.443836 BFGS: 899 16:07:32 1.546496 0.439273 BFGS: 900 16:07:32 1.518051 0.434717 BFGS: 901 16:07:32 1.489900 0.430167 BFGS: 902 16:07:32 1.462041 0.425623 BFGS: 903 16:07:32 1.434476 0.421087 BFGS: 904 16:07:32 1.407202 0.416557 BFGS: 905 16:07:32 1.380222 0.412036 BFGS: 906 16:07:32 1.353533 0.407521 BFGS: 907 16:07:32 1.327136 0.403015 BFGS: 908 16:07:33 1.301030 0.398516 BFGS: 909 16:07:33 1.275216 0.394026 BFGS: 910 16:07:33 1.249692 0.389544 BFGS: 911 16:07:33 1.224458 0.385070 BFGS: 912 16:07:33 1.199515 0.380605 BFGS: 913 16:07:33 1.174861 0.376149 BFGS: 914 16:07:33 1.150496 0.371702 BFGS: 915 16:07:33 1.126419 0.367264 BFGS: 916 16:07:33 1.102631 0.362835 BFGS: 917 16:07:33 1.079130 0.358415 BFGS: 918 16:07:33 1.055917 0.354005 BFGS: 919 16:07:33 1.032989 0.349604 BFGS: 920 16:07:33 1.010348 0.345213 BFGS: 921 16:07:33 0.987992 0.340831 BFGS: 922 16:07:33 0.965921 0.336459 BFGS: 923 16:07:33 0.944135 0.332097 BFGS: 924 16:07:33 0.922631 0.327745 BFGS: 925 16:07:33 0.901411 0.323403 BFGS: 926 16:07:33 0.880473 0.319070 BFGS: 927 16:07:33 0.859817 0.314748 BFGS: 928 16:07:33 0.839442 0.310436 BFGS: 929 16:07:33 0.819347 0.306134 BFGS: 930 16:07:33 0.799531 0.301843 BFGS: 931 16:07:33 0.779995 0.297562 BFGS: 932 16:07:34 0.760736 0.293291 BFGS: 933 16:07:34 0.741755 0.289030 BFGS: 934 16:07:34 0.723051 0.284780 BFGS: 935 16:07:34 0.704623 0.280540 BFGS: 936 16:07:34 0.686469 0.276311 BFGS: 937 16:07:34 0.668590 0.272093 BFGS: 938 16:07:34 0.650985 0.267885 BFGS: 939 16:07:34 0.633652 0.263687 BFGS: 940 16:07:34 0.616592 0.259500 BFGS: 941 16:07:34 0.599802 0.255324 BFGS: 942 16:07:34 0.583283 0.251159 BFGS: 943 16:07:34 0.567033 0.247005 BFGS: 944 16:07:34 0.551051 0.242861 BFGS: 945 16:07:34 0.535338 0.238728 BFGS: 946 16:07:34 0.519891 0.234606 BFGS: 947 16:07:34 0.504710 0.230495 BFGS: 948 16:07:34 0.489795 0.226395 BFGS: 949 16:07:34 0.475144 0.222306 BFGS: 950 16:07:34 0.460755 0.218228 BFGS: 951 16:07:34 0.446630 0.214161 BFGS: 952 16:07:34 0.432766 0.210105 BFGS: 953 16:07:34 0.419162 0.206060 BFGS: 954 16:07:34 0.405818 0.202027 BFGS: 955 16:07:34 0.392732 0.198004 BFGS: 956 16:07:34 0.379905 0.193993 BFGS: 957 16:07:34 0.367334 0.189994 BFGS: 958 16:07:34 0.355019 0.186005 BFGS: 959 16:07:34 0.342958 0.182028 BFGS: 960 16:07:34 0.331152 0.178063 BFGS: 961 16:07:34 0.319598 0.174109 BFGS: 962 16:07:34 0.308296 0.170166 BFGS: 963 16:07:34 0.297244 0.166236 BFGS: 964 16:07:34 0.286443 0.162317 BFGS: 965 16:07:34 0.275890 0.158409 BFGS: 966 16:07:34 0.265585 0.154514 BFGS: 967 16:07:34 0.255526 0.150630 BFGS: 968 16:07:34 0.245713 0.146759 BFGS: 969 16:07:34 0.236144 0.142899 BFGS: 970 16:07:34 0.226819 0.139052 BFGS: 971 16:07:34 0.217736 0.135216 BFGS: 972 16:07:34 0.208894 0.131393 BFGS: 973 16:07:34 0.200291 0.127583 BFGS: 974 16:07:34 0.191928 0.123785 BFGS: 975 16:07:34 0.183802 0.120000 BFGS: 976 16:07:34 0.175912 0.116227 BFGS: 977 16:07:34 0.168240 0.112466 BFGS: 978 16:07:35 0.160770 0.108713 BFGS: 979 16:07:35 0.153500 0.104970 BFGS: 980 16:07:35 0.146427 0.101237 BFGS: 981 16:07:35 0.139551 0.097516 BFGS: 982 16:07:35 0.132868 0.093808 BFGS: 983 16:07:35 0.126379 0.090114 BFGS: 984 16:07:35 0.120080 0.086434 BFGS: 985 16:07:35 0.113970 0.082770 BFGS: 986 16:07:35 0.108041 0.079125 BFGS: 987 16:07:35 0.102290 0.075504 BFGS: 988 16:07:35 0.096716 0.071909 BFGS: 989 16:07:35 0.091316 0.068341 BFGS: 990 16:07:35 0.086087 0.064803 BFGS: 991 16:07:35 0.081026 0.061295 BFGS: 992 16:07:35 0.076134 0.057819 BFGS: 993 16:07:35 0.071406 0.054377 BFGS: 994 16:07:35 0.066843 0.051360 BFGS: 995 16:07:35 0.062439 0.050236 BFGS: 996 16:07:35 0.058194 0.048897 BFGS: 997 16:07:35 0.054109 0.047571 BFGS: 998 16:07:35 0.050184 0.046257 BFGS: 999 16:07:35 0.046417 0.044955 BFGS: 1000 16:07:35 0.042806 0.043664 BFGS: 1001 16:07:35 0.039352 0.042385 BFGS: 1002 16:07:35 0.036052 0.041117 BFGS: 1003 16:07:35 0.032906 0.039860 BFGS: 1004 16:07:35 0.029913 0.038614 BFGS: 1005 16:07:35 0.027072 0.037379 BFGS: 1006 16:07:35 0.024381 0.036154 BFGS: 1007 16:07:35 0.021840 0.034940 BFGS: 1008 16:07:35 0.019448 0.033736 BFGS: 1009 16:07:35 0.017204 0.032542 BFGS: 1010 16:07:35 0.015107 0.031358 BFGS: 1011 16:07:35 0.013155 0.030184 BFGS: 1012 16:07:35 0.011349 0.029021 BFGS: 1013 16:07:35 0.009684 0.027866 BFGS: 1014 16:07:35 0.008158 0.026720 BFGS: 1015 16:07:35 0.006771 0.025581 BFGS: 1016 16:07:36 0.005522 0.024450 BFGS: 1017 16:07:36 0.004411 0.023326 BFGS: 1018 16:07:36 0.003436 0.022207 BFGS: 1019 16:07:36 0.002597 0.021091 BFGS: 1020 16:07:36 0.001894 0.019974 BFGS: 1021 16:07:36 0.001320 0.017507 BFGS: 1022 16:07:36 0.000850 0.013985 BFGS: 1023 16:07:36 0.000483 0.010472 BFGS: 1024 16:07:36 0.000219 0.006969 BFGS: 1025 16:07:36 0.000059 0.003478 BFGS: 1026 16:07:36 0.000001 0.001115 BFGS: 1027 16:07:36 0.000000 0.000621 BFGS: 1028 16:07:36 0.000000 0.000021 BFGS: 1029 16:07:36 -0.000000 0.000000 Minimization converged after 1029 steps. Maximum force component: 5.878705778453978e-10 eV/Angstrom Maximum stress component: 5.399199959715816e-13 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 8.75735820e-01] [6.66666663e-01 3.33333337e-01 8.75735820e-01] [6.66666663e-01 3.33333337e-01 1.24264180e-01] [3.33333330e-01 6.66666670e-01 1.24264180e-01] [6.90839136e-01 3.33333361e-09 1.63376878e-36] [9.99999997e-01 6.90839142e-01 1.46820469e-36] [3.09160858e-01 3.09160864e-01 1.15011714e-36] [3.09160858e-01 3.33333361e-09 3.89811069e-37] [9.99999997e-01 3.09160864e-01 0.00000000e+00] [6.90839136e-01 6.90839142e-01 8.20550158e-38] [7.45686254e-01 4.91372518e-01 5.00000000e-01] [5.08627482e-01 2.54313746e-01 5.00000000e-01] [7.45686254e-01 2.54313746e-01 5.00000000e-01] [2.54313739e-01 5.08627488e-01 5.00000000e-01] [4.91372512e-01 7.45686261e-01 5.00000000e-01] [2.54313739e-01 7.45686261e-01 5.00000000e-01] [3.78881646e-01 3.33333361e-09 7.46250466e-01] [9.99999997e-01 3.78881652e-01 7.46250466e-01] [6.21118348e-01 6.21118354e-01 7.46250466e-01] [6.21118348e-01 3.33333361e-09 7.46250466e-01] [9.99999997e-01 6.21118354e-01 7.46250466e-01] [3.78881646e-01 3.78881652e-01 7.46250466e-01] [9.99999997e-01 3.78881652e-01 2.53749534e-01] [3.78881646e-01 3.33333361e-09 2.53749534e-01] [6.21118348e-01 6.21118354e-01 2.53749534e-01] [9.99999997e-01 6.21118354e-01 2.53749534e-01] [6.21118348e-01 3.33333361e-09 2.53749534e-01] [3.78881646e-01 3.78881652e-01 2.53749534e-01] [8.62770136e-01 7.25540281e-01 6.28048536e-01] [2.74459719e-01 1.37229864e-01 6.28048536e-01] [8.62770136e-01 1.37229864e-01 6.28048536e-01] [1.37229858e-01 2.74459725e-01 6.28048536e-01] [7.25540275e-01 8.62770142e-01 6.28048536e-01] [1.37229858e-01 8.62770142e-01 6.28048536e-01] [7.25540275e-01 8.62770142e-01 3.71951464e-01] [1.37229858e-01 2.74459725e-01 3.71951464e-01] [1.37229858e-01 8.62770142e-01 3.71951464e-01] [2.74459719e-01 1.37229864e-01 3.71951464e-01] [8.62770136e-01 7.25540281e-01 3.71951464e-01] [8.62770136e-01 1.37229864e-01 3.71951464e-01]] cellpar = Cell([[23.200997528429927, -2.2334172368006825e-16, -2.4796991967769985e-37], [-11.600498764214963, 20.092653252760293, 1.771440818994945e-36], [3.7696842846702057e-36, 1.0889425329851035e-35, 22.250083733699867]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.44552233e-26 5.87870578e-10 4.82012413e-47] [-5.09110855e-10 -2.93935289e-10 -1.86592952e-47] [ 5.09110855e-10 -2.93935289e-10 -2.95419461e-47] [-6.05112429e-26 -5.87870578e-10 -4.82012413e-47] [ 5.09110855e-10 2.93935289e-10 1.86592952e-47] [-5.09110855e-10 2.93935289e-10 2.95419461e-47] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-5.39919996e-13 -5.39919996e-13 -2.89648302e-85 2.64242533e-49 9.14750681e-50 2.08172170e-28] energy per atom = -6.661338147750939e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0