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 15:16:30 675.051008 21.1993 BFGS: 1 15:16:30 671.391161 21.0736 BFGS: 2 15:16:30 667.814974 20.9497 BFGS: 3 15:16:30 664.304547 20.8271 BFGS: 4 15:16:30 660.849208 20.7058 BFGS: 5 15:16:31 657.441829 20.5872 BFGS: 6 15:16:31 654.073476 20.4722 BFGS: 7 15:16:31 650.737469 20.3596 BFGS: 8 15:16:31 647.431619 20.2515 BFGS: 9 15:16:31 644.154707 20.1435 BFGS: 10 15:16:31 640.905070 20.0357 BFGS: 11 15:16:31 637.681380 19.9282 BFGS: 12 15:16:31 634.482557 19.8214 BFGS: 13 15:16:31 631.307986 19.7165 BFGS: 14 15:16:31 628.156359 19.6152 BFGS: 15 15:16:31 625.026664 19.5151 BFGS: 16 15:16:31 621.918171 19.4162 BFGS: 17 15:16:31 618.830268 19.3190 BFGS: 18 15:16:31 615.762033 19.2224 BFGS: 19 15:16:32 612.713452 19.1264 BFGS: 20 15:16:32 609.684449 19.0308 BFGS: 21 15:16:32 606.674904 18.9357 BFGS: 22 15:16:32 603.684662 18.8410 BFGS: 23 15:16:32 600.713548 18.7467 BFGS: 24 15:16:32 597.761370 18.6528 BFGS: 25 15:16:32 594.827926 18.5593 BFGS: 26 15:16:32 591.912848 18.4664 BFGS: 27 15:16:32 589.015981 18.3757 BFGS: 28 15:16:32 586.141507 18.2864 BFGS: 29 15:16:32 583.288639 18.1975 BFGS: 30 15:16:33 580.457165 18.1091 BFGS: 31 15:16:33 577.646865 18.0212 BFGS: 32 15:16:33 574.857512 17.9337 BFGS: 33 15:16:33 572.088872 17.8466 BFGS: 34 15:16:34 569.340709 17.7601 BFGS: 35 15:16:34 566.612721 17.6764 BFGS: 36 15:16:34 563.903248 17.5953 BFGS: 37 15:16:34 561.211049 17.5147 BFGS: 38 15:16:34 558.535840 17.4344 BFGS: 39 15:16:34 555.877364 17.3546 BFGS: 40 15:16:34 553.235382 17.2753 BFGS: 41 15:16:35 550.609672 17.1963 BFGS: 42 15:16:35 548.000025 17.1177 BFGS: 43 15:16:35 545.406239 17.0395 BFGS: 44 15:16:35 542.827904 16.9661 BFGS: 45 15:16:35 540.262754 16.8929 BFGS: 46 15:16:35 537.710666 16.8201 BFGS: 47 15:16:35 535.171508 16.7475 BFGS: 48 15:16:35 532.645148 16.6753 BFGS: 49 15:16:35 530.131451 16.6033 BFGS: 50 15:16:35 527.630284 16.5315 BFGS: 51 15:16:36 525.141515 16.4601 BFGS: 52 15:16:36 522.665014 16.3890 BFGS: 53 15:16:36 520.200654 16.3181 BFGS: 54 15:16:36 517.748309 16.2475 BFGS: 55 15:16:36 515.307858 16.1772 BFGS: 56 15:16:36 512.879182 16.1072 BFGS: 57 15:16:36 510.462165 16.0374 BFGS: 58 15:16:36 508.056695 15.9679 BFGS: 59 15:16:36 505.662664 15.8987 BFGS: 60 15:16:36 503.279963 15.8298 BFGS: 61 15:16:36 500.908490 15.7611 BFGS: 62 15:16:36 498.548145 15.6927 BFGS: 63 15:16:36 496.198830 15.6245 BFGS: 64 15:16:36 493.860450 15.5566 BFGS: 65 15:16:36 491.532913 15.4890 BFGS: 66 15:16:36 489.216129 15.4216 BFGS: 67 15:16:36 486.910013 15.3545 BFGS: 68 15:16:36 484.614478 15.2876 BFGS: 69 15:16:36 482.329444 15.2210 BFGS: 70 15:16:36 480.054829 15.1546 BFGS: 71 15:16:36 477.790557 15.0885 BFGS: 72 15:16:36 475.536551 15.0226 BFGS: 73 15:16:37 473.292738 14.9570 BFGS: 74 15:16:37 471.059047 14.8916 BFGS: 75 15:16:37 468.835408 14.8264 BFGS: 76 15:16:37 466.621752 14.7615 BFGS: 77 15:16:37 464.418015 14.6968 BFGS: 78 15:16:37 462.224130 14.6324 BFGS: 79 15:16:37 460.040036 14.5681 BFGS: 80 15:16:37 457.865671 14.5042 BFGS: 81 15:16:37 455.700975 14.4404 BFGS: 82 15:16:37 453.545891 14.3769 BFGS: 83 15:16:37 451.400360 14.3136 BFGS: 84 15:16:37 449.264328 14.2505 BFGS: 85 15:16:37 447.137740 14.1876 BFGS: 86 15:16:37 445.020543 14.1250 BFGS: 87 15:16:37 442.912685 14.0625 BFGS: 88 15:16:37 440.814116 14.0003 BFGS: 89 15:16:37 438.724786 13.9384 BFGS: 90 15:16:37 436.644647 13.8766 BFGS: 91 15:16:37 434.573650 13.8150 BFGS: 92 15:16:37 432.511750 13.7537 BFGS: 93 15:16:37 430.458901 13.6925 BFGS: 94 15:16:37 428.415058 13.6316 BFGS: 95 15:16:37 426.380177 13.5709 BFGS: 96 15:16:37 424.354217 13.5104 BFGS: 97 15:16:37 422.337134 13.4501 BFGS: 98 15:16:37 420.328887 13.3900 BFGS: 99 15:16:37 418.329436 13.3301 BFGS: 100 15:16:37 416.338741 13.2704 BFGS: 101 15:16:37 414.356764 13.2109 BFGS: 102 15:16:37 412.383465 13.1516 BFGS: 103 15:16:37 410.418807 13.0925 BFGS: 104 15:16:37 408.462754 13.0335 BFGS: 105 15:16:37 406.515268 12.9748 BFGS: 106 15:16:37 404.576314 12.9163 BFGS: 107 15:16:38 402.645857 12.8580 BFGS: 108 15:16:38 400.723861 12.7999 BFGS: 109 15:16:38 398.810294 12.7419 BFGS: 110 15:16:38 396.905120 12.6842 BFGS: 111 15:16:38 395.008308 12.6266 BFGS: 112 15:16:38 393.119825 12.5692 BFGS: 113 15:16:38 391.239637 12.5121 BFGS: 114 15:16:38 389.367715 12.4550 BFGS: 115 15:16:38 387.504026 12.3982 BFGS: 116 15:16:38 385.648540 12.3416 BFGS: 117 15:16:38 383.801226 12.2852 BFGS: 118 15:16:38 381.962055 12.2289 BFGS: 119 15:16:38 380.130996 12.1728 BFGS: 120 15:16:38 378.308021 12.1169 BFGS: 121 15:16:38 376.493100 12.0612 BFGS: 122 15:16:38 374.686206 12.0056 BFGS: 123 15:16:38 372.887310 11.9502 BFGS: 124 15:16:38 371.096384 11.8950 BFGS: 125 15:16:38 369.313401 11.8400 BFGS: 126 15:16:38 367.538334 11.7852 BFGS: 127 15:16:38 365.771156 11.7305 BFGS: 128 15:16:38 364.011840 11.6760 BFGS: 129 15:16:38 362.260360 11.6217 BFGS: 130 15:16:38 360.516690 11.5675 BFGS: 131 15:16:38 358.780804 11.5135 BFGS: 132 15:16:38 357.052677 11.4597 BFGS: 133 15:16:39 355.332284 11.4061 BFGS: 134 15:16:39 353.619600 11.3526 BFGS: 135 15:16:39 351.914981 11.2993 BFGS: 136 15:16:39 350.218830 11.2462 BFGS: 137 15:16:39 348.531114 11.1933 BFGS: 138 15:16:39 346.851796 11.1407 BFGS: 139 15:16:39 345.180882 11.0886 BFGS: 140 15:16:39 343.518466 11.0366 BFGS: 141 15:16:39 341.864466 10.9848 BFGS: 142 15:16:39 340.218810 10.9332 BFGS: 143 15:16:39 338.581433 10.8817 BFGS: 144 15:16:39 336.952276 10.8304 BFGS: 145 15:16:39 335.331282 10.7792 BFGS: 146 15:16:39 333.718400 10.7283 BFGS: 147 15:16:39 332.113583 10.6775 BFGS: 148 15:16:39 330.516786 10.6268 BFGS: 149 15:16:39 328.927965 10.5764 BFGS: 150 15:16:39 327.347080 10.5261 BFGS: 151 15:16:39 325.774093 10.4759 BFGS: 152 15:16:39 324.208966 10.4260 BFGS: 153 15:16:39 322.651663 10.3762 BFGS: 154 15:16:39 321.102150 10.3266 BFGS: 155 15:16:39 319.560393 10.2771 BFGS: 156 15:16:39 318.026359 10.2278 BFGS: 157 15:16:39 316.500017 10.1787 BFGS: 158 15:16:39 314.981333 10.1298 BFGS: 159 15:16:39 313.470279 10.0810 BFGS: 160 15:16:39 311.966824 10.0324 BFGS: 161 15:16:39 310.470938 9.9839 BFGS: 162 15:16:39 308.982593 9.9356 BFGS: 163 15:16:39 307.501758 9.8875 BFGS: 164 15:16:39 306.028406 9.8396 BFGS: 165 15:16:39 304.562508 9.7918 BFGS: 166 15:16:39 303.104037 9.7441 BFGS: 167 15:16:39 301.652965 9.6966 BFGS: 168 15:16:39 300.209265 9.6493 BFGS: 169 15:16:39 298.772910 9.6022 BFGS: 170 15:16:39 297.343872 9.5552 BFGS: 171 15:16:39 295.922124 9.5083 BFGS: 172 15:16:39 294.507642 9.4617 BFGS: 173 15:16:39 293.100397 9.4152 BFGS: 174 15:16:39 291.700364 9.3688 BFGS: 175 15:16:39 290.307517 9.3226 BFGS: 176 15:16:39 288.921830 9.2765 BFGS: 177 15:16:39 287.543276 9.2306 BFGS: 178 15:16:39 286.171832 9.1849 BFGS: 179 15:16:39 284.807470 9.1394 BFGS: 180 15:16:39 283.450170 9.0943 BFGS: 181 15:16:39 282.100054 9.0494 BFGS: 182 15:16:39 280.757077 9.0046 BFGS: 183 15:16:39 279.421196 8.9600 BFGS: 184 15:16:39 278.092370 8.9154 BFGS: 185 15:16:39 276.770561 8.8711 BFGS: 186 15:16:39 275.455734 8.8269 BFGS: 187 15:16:39 274.147852 8.7828 BFGS: 188 15:16:39 272.846881 8.7389 BFGS: 189 15:16:39 271.552789 8.6951 BFGS: 190 15:16:39 270.265542 8.6514 BFGS: 191 15:16:39 268.985109 8.6079 BFGS: 192 15:16:39 267.711459 8.5646 BFGS: 193 15:16:39 266.444561 8.5214 BFGS: 194 15:16:39 265.184386 8.4783 BFGS: 195 15:16:39 263.930905 8.4354 BFGS: 196 15:16:39 262.684088 8.3927 BFGS: 197 15:16:39 261.443907 8.3500 BFGS: 198 15:16:39 260.210335 8.3075 BFGS: 199 15:16:39 258.983343 8.2652 BFGS: 200 15:16:39 257.762906 8.2230 BFGS: 201 15:16:39 256.548996 8.1809 BFGS: 202 15:16:39 255.341587 8.1390 BFGS: 203 15:16:39 254.140654 8.0972 BFGS: 204 15:16:40 252.946169 8.0556 BFGS: 205 15:16:40 251.758110 8.0141 BFGS: 206 15:16:40 250.576449 7.9727 BFGS: 207 15:16:40 249.401163 7.9315 BFGS: 208 15:16:40 248.232227 7.8904 BFGS: 209 15:16:40 247.069617 7.8494 BFGS: 210 15:16:40 245.913309 7.8086 BFGS: 211 15:16:40 244.763279 7.7679 BFGS: 212 15:16:40 243.619503 7.7274 BFGS: 213 15:16:40 242.481959 7.6869 BFGS: 214 15:16:40 241.350623 7.6466 BFGS: 215 15:16:40 240.225473 7.6065 BFGS: 216 15:16:40 239.106485 7.5664 BFGS: 217 15:16:40 237.993637 7.5265 BFGS: 218 15:16:40 236.886907 7.4868 BFGS: 219 15:16:40 235.786272 7.4471 BFGS: 220 15:16:40 234.691710 7.4076 BFGS: 221 15:16:40 233.603185 7.3688 BFGS: 222 15:16:40 232.520653 7.3309 BFGS: 223 15:16:40 231.444162 7.2932 BFGS: 224 15:16:40 230.373666 7.2557 BFGS: 225 15:16:40 229.309124 7.2183 BFGS: 226 15:16:40 228.250503 7.1811 BFGS: 227 15:16:40 227.197771 7.1440 BFGS: 228 15:16:40 226.150901 7.1071 BFGS: 229 15:16:40 225.109869 7.0704 BFGS: 230 15:16:40 224.074649 7.0337 BFGS: 231 15:16:40 223.045219 6.9972 BFGS: 232 15:16:40 222.021558 6.9609 BFGS: 233 15:16:40 221.003645 6.9247 BFGS: 234 15:16:40 219.991457 6.8886 BFGS: 235 15:16:40 218.984977 6.8526 BFGS: 236 15:16:40 217.984182 6.8168 BFGS: 237 15:16:40 216.989053 6.7811 BFGS: 238 15:16:40 215.999571 6.7455 BFGS: 239 15:16:40 215.015716 6.7101 BFGS: 240 15:16:40 214.037468 6.6748 BFGS: 241 15:16:40 213.064807 6.6395 BFGS: 242 15:16:40 212.097714 6.6044 BFGS: 243 15:16:40 211.136170 6.5695 BFGS: 244 15:16:40 210.180154 6.5346 BFGS: 245 15:16:40 209.229647 6.4999 BFGS: 246 15:16:40 208.284630 6.4653 BFGS: 247 15:16:40 207.345083 6.4308 BFGS: 248 15:16:40 206.410986 6.3964 BFGS: 249 15:16:40 205.482319 6.3621 BFGS: 250 15:16:40 204.559064 6.3279 BFGS: 251 15:16:40 203.641200 6.2939 BFGS: 252 15:16:40 202.728708 6.2599 BFGS: 253 15:16:40 201.821569 6.2261 BFGS: 254 15:16:40 200.919762 6.1924 BFGS: 255 15:16:40 200.023268 6.1588 BFGS: 256 15:16:40 199.132069 6.1253 BFGS: 257 15:16:40 198.246143 6.0919 BFGS: 258 15:16:40 197.365414 6.0592 BFGS: 259 15:16:40 196.489071 6.0269 BFGS: 260 15:16:40 195.616813 5.9946 BFGS: 261 15:16:40 194.748670 5.9625 BFGS: 262 15:16:40 193.884670 5.9304 BFGS: 263 15:16:40 193.024837 5.8984 BFGS: 264 15:16:40 192.169195 5.8666 BFGS: 265 15:16:40 191.317761 5.8348 BFGS: 266 15:16:40 190.470554 5.8031 BFGS: 267 15:16:40 189.627588 5.7715 BFGS: 268 15:16:40 188.788876 5.7399 BFGS: 269 15:16:40 187.954429 5.7085 BFGS: 270 15:16:40 187.124257 5.6772 BFGS: 271 15:16:40 186.298367 5.6459 BFGS: 272 15:16:40 185.476766 5.6148 BFGS: 273 15:16:40 184.659459 5.5837 BFGS: 274 15:16:40 183.846449 5.5527 BFGS: 275 15:16:40 183.037741 5.5218 BFGS: 276 15:16:40 182.233334 5.4910 BFGS: 277 15:16:40 181.433231 5.4603 BFGS: 278 15:16:40 180.637430 5.4297 BFGS: 279 15:16:40 179.845932 5.3991 BFGS: 280 15:16:40 179.058733 5.3687 BFGS: 281 15:16:40 178.275833 5.3383 BFGS: 282 15:16:40 177.497227 5.3080 BFGS: 283 15:16:40 176.722912 5.2778 BFGS: 284 15:16:40 175.952885 5.2477 BFGS: 285 15:16:40 175.187139 5.2177 BFGS: 286 15:16:40 174.425671 5.1877 BFGS: 287 15:16:40 173.668473 5.1578 BFGS: 288 15:16:41 172.915541 5.1281 BFGS: 289 15:16:41 172.166844 5.0989 BFGS: 290 15:16:41 171.422496 5.0699 BFGS: 291 15:16:41 170.682467 5.0409 BFGS: 292 15:16:41 169.946728 5.0120 BFGS: 293 15:16:41 169.215252 4.9832 BFGS: 294 15:16:41 168.488002 4.9544 BFGS: 295 15:16:41 167.764803 4.9258 BFGS: 296 15:16:41 167.045659 4.8974 BFGS: 297 15:16:41 166.330571 4.8690 BFGS: 298 15:16:41 165.619505 4.8407 BFGS: 299 15:16:41 164.912430 4.8125 BFGS: 300 15:16:41 164.209315 4.7844 BFGS: 301 15:16:41 163.510133 4.7563 BFGS: 302 15:16:41 162.814859 4.7283 BFGS: 303 15:16:41 162.123466 4.7004 BFGS: 304 15:16:41 161.435932 4.6726 BFGS: 305 15:16:41 160.752234 4.6448 BFGS: 306 15:16:41 160.072351 4.6173 BFGS: 307 15:16:41 159.396181 4.5911 BFGS: 308 15:16:41 158.723640 4.5649 BFGS: 309 15:16:41 158.054723 4.5389 BFGS: 310 15:16:41 157.389425 4.5130 BFGS: 311 15:16:41 156.727736 4.4871 BFGS: 312 15:16:41 156.069648 4.4613 BFGS: 313 15:16:41 155.415150 4.4356 BFGS: 314 15:16:41 154.764233 4.4099 BFGS: 315 15:16:41 154.116886 4.3844 BFGS: 316 15:16:41 153.473015 4.3597 BFGS: 317 15:16:41 152.832195 4.3362 BFGS: 318 15:16:41 152.194321 4.3129 BFGS: 319 15:16:41 151.559328 4.2897 BFGS: 320 15:16:41 150.927155 4.2666 BFGS: 321 15:16:41 150.297746 4.2436 BFGS: 322 15:16:41 149.671051 4.2207 BFGS: 323 15:16:41 149.047023 4.1980 BFGS: 324 15:16:41 148.425620 4.1754 BFGS: 325 15:16:41 147.806801 4.1528 BFGS: 326 15:16:41 147.190529 4.1304 BFGS: 327 15:16:41 146.576771 4.1081 BFGS: 328 15:16:41 145.965495 4.0859 BFGS: 329 15:16:41 145.356671 4.0638 BFGS: 330 15:16:41 144.750266 4.0421 BFGS: 331 15:16:41 144.146101 4.0216 BFGS: 332 15:16:41 143.544015 4.0011 BFGS: 333 15:16:41 142.943971 3.9806 BFGS: 334 15:16:41 142.345938 3.9601 BFGS: 335 15:16:41 141.749895 3.9397 BFGS: 336 15:16:41 141.155824 3.9193 BFGS: 337 15:16:41 140.563616 3.9008 BFGS: 338 15:16:41 139.973155 3.8828 BFGS: 339 15:16:41 139.384401 3.8649 BFGS: 340 15:16:41 138.797308 3.8470 BFGS: 341 15:16:41 138.211839 3.8292 BFGS: 342 15:16:41 137.627968 3.8114 BFGS: 343 15:16:41 137.045674 3.7937 BFGS: 344 15:16:41 136.464942 3.7760 BFGS: 345 15:16:41 135.885761 3.7584 BFGS: 346 15:16:41 135.308121 3.7409 BFGS: 347 15:16:41 134.732015 3.7235 BFGS: 348 15:16:41 134.157438 3.7061 BFGS: 349 15:16:41 133.584387 3.6932 BFGS: 350 15:16:41 133.012858 3.6814 BFGS: 351 15:16:41 132.442813 3.6701 BFGS: 352 15:16:41 131.874196 3.6592 BFGS: 353 15:16:42 131.307048 3.6483 BFGS: 354 15:16:42 130.741375 3.6374 BFGS: 355 15:16:42 130.177182 3.6264 BFGS: 356 15:16:42 129.614472 3.6156 BFGS: 357 15:16:42 129.053244 3.6047 BFGS: 358 15:16:42 128.493501 3.5939 BFGS: 359 15:16:42 127.935240 3.5832 BFGS: 360 15:16:42 127.378460 3.5725 BFGS: 361 15:16:42 126.823158 3.5618 BFGS: 362 15:16:42 126.269331 3.5512 BFGS: 363 15:16:42 125.716975 3.5407 BFGS: 364 15:16:42 125.166086 3.5302 BFGS: 365 15:16:42 124.616660 3.5198 BFGS: 366 15:16:42 124.068693 3.5095 BFGS: 367 15:16:42 123.522179 3.4992 BFGS: 368 15:16:42 122.977113 3.4890 BFGS: 369 15:16:42 122.433490 3.4788 BFGS: 370 15:16:42 121.891799 3.4687 BFGS: 371 15:16:42 121.352180 3.4586 BFGS: 372 15:16:42 120.814625 3.4487 BFGS: 373 15:16:42 120.279119 3.4388 BFGS: 374 15:16:42 119.745656 3.4290 BFGS: 375 15:16:42 119.214235 3.4193 BFGS: 376 15:16:42 118.684850 3.4097 BFGS: 377 15:16:42 118.157491 3.4004 BFGS: 378 15:16:42 117.632079 3.3921 BFGS: 379 15:16:42 117.108618 3.3839 BFGS: 380 15:16:42 116.587085 3.3757 BFGS: 381 15:16:42 116.067460 3.3676 BFGS: 382 15:16:42 115.549720 3.3596 BFGS: 383 15:16:42 115.033847 3.3516 BFGS: 384 15:16:42 114.519822 3.3436 BFGS: 385 15:16:42 114.007625 3.3357 BFGS: 386 15:16:42 113.497239 3.3279 BFGS: 387 15:16:42 112.988646 3.3201 BFGS: 388 15:16:42 112.481828 3.3123 BFGS: 389 15:16:42 111.976768 3.3046 BFGS: 390 15:16:42 111.473450 3.2969 BFGS: 391 15:16:42 110.971856 3.2893 BFGS: 392 15:16:42 110.471971 3.2817 BFGS: 393 15:16:42 109.973779 3.2742 BFGS: 394 15:16:42 109.477262 3.2667 BFGS: 395 15:16:42 108.982405 3.2593 BFGS: 396 15:16:42 108.489194 3.2518 BFGS: 397 15:16:42 107.997610 3.2445 BFGS: 398 15:16:42 107.507640 3.2371 BFGS: 399 15:16:42 107.019267 3.2298 BFGS: 400 15:16:42 106.532475 3.2225 BFGS: 401 15:16:42 106.047250 3.2153 BFGS: 402 15:16:42 105.563575 3.2081 BFGS: 403 15:16:42 105.081434 3.2009 BFGS: 404 15:16:42 104.600812 3.1938 BFGS: 405 15:16:42 104.121693 3.1866 BFGS: 406 15:16:42 103.644061 3.1795 BFGS: 407 15:16:42 103.167900 3.1725 BFGS: 408 15:16:42 102.693194 3.1654 BFGS: 409 15:16:42 102.219926 3.1584 BFGS: 410 15:16:42 101.748080 3.1513 BFGS: 411 15:16:42 101.277640 3.1444 BFGS: 412 15:16:42 100.808588 3.1374 BFGS: 413 15:16:42 100.340909 3.1304 BFGS: 414 15:16:42 99.874585 3.1235 BFGS: 415 15:16:42 99.409598 3.1165 BFGS: 416 15:16:43 98.945932 3.1096 BFGS: 417 15:16:43 98.483568 3.1027 BFGS: 418 15:16:43 98.022490 3.0957 BFGS: 419 15:16:43 97.562680 3.0888 BFGS: 420 15:16:43 97.104118 3.0819 BFGS: 421 15:16:43 96.646787 3.0750 BFGS: 422 15:16:43 96.190669 3.0681 BFGS: 423 15:16:43 95.735745 3.0612 BFGS: 424 15:16:43 95.281995 3.0543 BFGS: 425 15:16:43 94.829401 3.0473 BFGS: 426 15:16:43 94.377944 3.0404 BFGS: 427 15:16:43 93.927605 3.0335 BFGS: 428 15:16:43 93.478363 3.0265 BFGS: 429 15:16:43 93.030199 3.0195 BFGS: 430 15:16:43 92.583093 3.0125 BFGS: 431 15:16:43 92.137026 3.0055 BFGS: 432 15:16:43 91.691977 2.9985 BFGS: 433 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1.4284 BFGS: 600 15:16:45 30.570959 1.4229 BFGS: 601 15:16:45 30.346514 1.4174 BFGS: 602 15:16:45 30.124408 1.4118 BFGS: 603 15:16:45 29.904576 1.4063 BFGS: 604 15:16:45 29.686957 1.4007 BFGS: 605 15:16:45 29.471494 1.3950 BFGS: 606 15:16:45 29.258128 1.3894 BFGS: 607 15:16:45 29.046807 1.3837 BFGS: 608 15:16:45 28.837477 1.3780 BFGS: 609 15:16:45 28.630088 1.3723 BFGS: 610 15:16:45 28.424591 1.3666 BFGS: 611 15:16:45 28.220939 1.3609 BFGS: 612 15:16:45 28.019087 1.3552 BFGS: 613 15:16:45 27.818990 1.3494 BFGS: 614 15:16:45 27.620605 1.3437 BFGS: 615 15:16:45 27.423892 1.3379 BFGS: 616 15:16:45 27.228811 1.3322 BFGS: 617 15:16:45 27.035324 1.3264 BFGS: 618 15:16:45 26.843393 1.3207 BFGS: 619 15:16:45 26.652983 1.3149 BFGS: 620 15:16:45 26.464059 1.3091 BFGS: 621 15:16:45 26.276588 1.3034 BFGS: 622 15:16:45 26.090538 1.2976 BFGS: 623 15:16:45 25.905877 1.2919 BFGS: 624 15:16:45 25.722488 1.2865 BFGS: 625 15:16:45 25.540001 1.2811 BFGS: 626 15:16:45 25.358342 1.2758 BFGS: 627 15:16:45 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BFGS: 767 15:16:48 7.485227 0.6246 BFGS: 768 15:16:48 7.413863 0.6210 BFGS: 769 15:16:48 7.343087 0.6175 BFGS: 770 15:16:48 7.272891 0.6139 BFGS: 771 15:16:48 7.203266 0.6103 BFGS: 772 15:16:48 7.134280 0.6068 BFGS: 773 15:16:48 7.066458 0.6032 BFGS: 774 15:16:48 6.999866 0.5997 BFGS: 775 15:16:48 6.934438 0.5962 BFGS: 776 15:16:48 6.870111 0.5927 BFGS: 777 15:16:48 6.806825 0.5892 BFGS: 778 15:16:48 6.744520 0.5857 BFGS: 779 15:16:48 6.683144 0.5823 BFGS: 780 15:16:48 6.622642 0.5788 BFGS: 781 15:16:48 6.562964 0.5753 BFGS: 782 15:16:48 6.504063 0.5719 BFGS: 783 15:16:48 6.445894 0.5685 BFGS: 784 15:16:48 6.388414 0.5650 BFGS: 785 15:16:48 6.331583 0.5616 BFGS: 786 15:16:48 6.275362 0.5582 BFGS: 787 15:16:48 6.219715 0.5548 BFGS: 788 15:16:48 6.164610 0.5514 BFGS: 789 15:16:48 6.110014 0.5480 BFGS: 790 15:16:48 6.055898 0.5446 BFGS: 791 15:16:48 6.002235 0.5412 BFGS: 792 15:16:48 5.948999 0.5379 BFGS: 793 15:16:48 5.896166 0.5345 BFGS: 794 15:16:48 5.843714 0.5311 BFGS: 795 15:16:48 5.791623 0.5278 BFGS: 796 15:16:48 5.739874 0.5244 BFGS: 797 15:16:48 5.688450 0.5211 BFGS: 798 15:16:48 5.637334 0.5178 BFGS: 799 15:16:48 5.586512 0.5144 BFGS: 800 15:16:48 5.535971 0.5216 BFGS: 801 15:16:48 5.485697 0.5326 BFGS: 802 15:16:48 5.435682 0.5430 BFGS: 803 15:16:48 5.385913 0.5530 BFGS: 804 15:16:48 5.336382 0.5625 BFGS: 805 15:16:48 5.287080 0.5716 BFGS: 806 15:16:49 5.238001 0.5802 BFGS: 807 15:16:49 5.189137 0.5884 BFGS: 808 15:16:49 5.140483 0.5962 BFGS: 809 15:16:49 5.092034 0.6035 BFGS: 810 15:16:49 5.043784 0.6104 BFGS: 811 15:16:49 4.995730 0.6169 BFGS: 812 15:16:49 4.947868 0.6230 BFGS: 813 15:16:49 4.900196 0.6287 BFGS: 814 15:16:49 4.852711 0.6340 BFGS: 815 15:16:49 4.805410 0.6390 BFGS: 816 15:16:49 4.758292 0.6436 BFGS: 817 15:16:49 4.711357 0.6479 BFGS: 818 15:16:49 4.664601 0.6518 BFGS: 819 15:16:49 4.618026 0.6553 BFGS: 820 15:16:49 4.571631 0.6585 BFGS: 821 15:16:49 4.525414 0.6615 BFGS: 822 15:16:49 4.479377 0.6640 BFGS: 823 15:16:49 4.433520 0.6663 BFGS: 824 15:16:49 4.387843 0.6683 BFGS: 825 15:16:49 4.342347 0.6700 BFGS: 826 15:16:49 4.297032 0.6715 BFGS: 827 15:16:49 4.251899 0.6726 BFGS: 828 15:16:49 4.206949 0.6735 BFGS: 829 15:16:49 4.162185 0.6742 BFGS: 830 15:16:49 4.117605 0.6745 BFGS: 831 15:16:49 4.073213 0.6747 BFGS: 832 15:16:49 4.029009 0.6746 BFGS: 833 15:16:49 3.984994 0.6743 BFGS: 834 15:16:49 3.941171 0.6737 BFGS: 835 15:16:49 3.897540 0.6730 BFGS: 836 15:16:49 3.854104 0.6720 BFGS: 837 15:16:49 3.810859 0.6709 BFGS: 838 15:16:49 3.767764 0.6695 BFGS: 839 15:16:49 3.724854 0.6680 BFGS: 840 15:16:49 3.682130 0.6664 BFGS: 841 15:16:49 3.639591 0.6646 BFGS: 842 15:16:49 3.597240 0.6626 BFGS: 843 15:16:49 3.555076 0.6605 BFGS: 844 15:16:49 3.513101 0.6583 BFGS: 845 15:16:49 3.471315 0.6560 BFGS: 846 15:16:49 3.429720 0.6535 BFGS: 847 15:16:49 3.388318 0.6509 BFGS: 848 15:16:49 3.347110 0.6483 BFGS: 849 15:16:49 3.306097 0.6455 BFGS: 850 15:16:49 3.265282 0.6426 BFGS: 851 15:16:49 3.224665 0.6396 BFGS: 852 15:16:49 3.184249 0.6365 BFGS: 853 15:16:49 3.144036 0.6334 BFGS: 854 15:16:49 3.104027 0.6301 BFGS: 855 15:16:49 3.064224 0.6268 BFGS: 856 15:16:49 3.024630 0.6234 BFGS: 857 15:16:49 2.985246 0.6200 BFGS: 858 15:16:49 2.946074 0.6164 BFGS: 859 15:16:49 2.907116 0.6128 BFGS: 860 15:16:49 2.868374 0.6091 BFGS: 861 15:16:49 2.829851 0.6054 BFGS: 862 15:16:49 2.791547 0.6016 BFGS: 863 15:16:49 2.753465 0.5978 BFGS: 864 15:16:49 2.715607 0.5939 BFGS: 865 15:16:49 2.677974 0.5899 BFGS: 866 15:16:49 2.640570 0.5860 BFGS: 867 15:16:49 2.603394 0.5819 BFGS: 868 15:16:49 2.566450 0.5778 BFGS: 869 15:16:49 2.529740 0.5737 BFGS: 870 15:16:49 2.493264 0.5695 BFGS: 871 15:16:49 2.457025 0.5653 BFGS: 872 15:16:49 2.421024 0.5611 BFGS: 873 15:16:49 2.385264 0.5568 BFGS: 874 15:16:49 2.349745 0.5525 BFGS: 875 15:16:49 2.314470 0.5482 BFGS: 876 15:16:49 2.279441 0.5438 BFGS: 877 15:16:49 2.244658 0.5394 BFGS: 878 15:16:49 2.210123 0.5350 BFGS: 879 15:16:49 2.175839 0.5306 BFGS: 880 15:16:49 2.141806 0.5261 BFGS: 881 15:16:50 2.108025 0.5216 BFGS: 882 15:16:50 2.074499 0.5171 BFGS: 883 15:16:50 2.041229 0.5126 BFGS: 884 15:16:50 2.008216 0.5081 BFGS: 885 15:16:50 1.975462 0.5035 BFGS: 886 15:16:50 1.942967 0.4989 BFGS: 887 15:16:50 1.910733 0.4943 BFGS: 888 15:16:50 1.878765 0.4897 BFGS: 889 15:16:50 1.847090 0.4851 BFGS: 890 15:16:50 1.815708 0.4805 BFGS: 891 15:16:50 1.784621 0.4759 BFGS: 892 15:16:50 1.753827 0.4713 BFGS: 893 15:16:50 1.723327 0.4667 BFGS: 894 15:16:50 1.693121 0.4621 BFGS: 895 15:16:50 1.663209 0.4576 BFGS: 896 15:16:50 1.633590 0.4530 BFGS: 897 15:16:50 1.604265 0.4484 BFGS: 898 15:16:50 1.575234 0.4438 BFGS: 899 15:16:50 1.546496 0.4393 BFGS: 900 15:16:50 1.518051 0.4347 BFGS: 901 15:16:50 1.489900 0.4302 BFGS: 902 15:16:50 1.462041 0.4256 BFGS: 903 15:16:50 1.434476 0.4211 BFGS: 904 15:16:50 1.407202 0.4166 BFGS: 905 15:16:50 1.380222 0.4120 BFGS: 906 15:16:50 1.353533 0.4075 BFGS: 907 15:16:50 1.327136 0.4030 BFGS: 908 15:16:50 1.301030 0.3985 BFGS: 909 15:16:50 1.275216 0.3940 BFGS: 910 15:16:50 1.249692 0.3895 BFGS: 911 15:16:50 1.224458 0.3851 BFGS: 912 15:16:50 1.199515 0.3806 BFGS: 913 15:16:50 1.174861 0.3761 BFGS: 914 15:16:50 1.150496 0.3717 BFGS: 915 15:16:50 1.126419 0.3673 BFGS: 916 15:16:50 1.102631 0.3628 BFGS: 917 15:16:50 1.079130 0.3584 BFGS: 918 15:16:50 1.055917 0.3540 BFGS: 919 15:16:50 1.032989 0.3496 BFGS: 920 15:16:50 1.010348 0.3452 BFGS: 921 15:16:50 0.987992 0.3408 BFGS: 922 15:16:50 0.965921 0.3365 BFGS: 923 15:16:50 0.944135 0.3321 BFGS: 924 15:16:50 0.922631 0.3277 BFGS: 925 15:16:50 0.901411 0.3234 BFGS: 926 15:16:50 0.880473 0.3191 BFGS: 927 15:16:50 0.859817 0.3147 BFGS: 928 15:16:50 0.839442 0.3104 BFGS: 929 15:16:50 0.819347 0.3061 BFGS: 930 15:16:50 0.799531 0.3018 BFGS: 931 15:16:50 0.779995 0.2976 BFGS: 932 15:16:50 0.760736 0.2933 BFGS: 933 15:16:50 0.741755 0.2890 BFGS: 934 15:16:50 0.723051 0.2848 BFGS: 935 15:16:50 0.704623 0.2805 BFGS: 936 15:16:50 0.686469 0.2763 BFGS: 937 15:16:50 0.668590 0.2721 BFGS: 938 15:16:50 0.650985 0.2679 BFGS: 939 15:16:50 0.633652 0.2637 BFGS: 940 15:16:50 0.616592 0.2595 BFGS: 941 15:16:50 0.599802 0.2553 BFGS: 942 15:16:50 0.583283 0.2512 BFGS: 943 15:16:50 0.567033 0.2470 BFGS: 944 15:16:50 0.551051 0.2429 BFGS: 945 15:16:50 0.535338 0.2387 BFGS: 946 15:16:50 0.519891 0.2346 BFGS: 947 15:16:50 0.504710 0.2305 BFGS: 948 15:16:50 0.489795 0.2264 BFGS: 949 15:16:50 0.475144 0.2223 BFGS: 950 15:16:50 0.460755 0.2182 BFGS: 951 15:16:50 0.446630 0.2142 BFGS: 952 15:16:50 0.432766 0.2101 BFGS: 953 15:16:50 0.419162 0.2061 BFGS: 954 15:16:50 0.405818 0.2020 BFGS: 955 15:16:50 0.392732 0.1980 BFGS: 956 15:16:50 0.379905 0.1940 BFGS: 957 15:16:50 0.367334 0.1900 BFGS: 958 15:16:50 0.355019 0.1860 BFGS: 959 15:16:50 0.342958 0.1820 BFGS: 960 15:16:50 0.331152 0.1781 BFGS: 961 15:16:50 0.319598 0.1741 BFGS: 962 15:16:50 0.308296 0.1702 BFGS: 963 15:16:51 0.297244 0.1662 BFGS: 964 15:16:51 0.286443 0.1623 BFGS: 965 15:16:51 0.275890 0.1584 BFGS: 966 15:16:51 0.265585 0.1545 BFGS: 967 15:16:51 0.255526 0.1506 BFGS: 968 15:16:51 0.245713 0.1468 BFGS: 969 15:16:51 0.236144 0.1429 BFGS: 970 15:16:51 0.226819 0.1391 BFGS: 971 15:16:51 0.217736 0.1352 BFGS: 972 15:16:51 0.208894 0.1314 BFGS: 973 15:16:51 0.200291 0.1276 BFGS: 974 15:16:51 0.191928 0.1238 BFGS: 975 15:16:51 0.183802 0.1200 BFGS: 976 15:16:51 0.175912 0.1162 BFGS: 977 15:16:51 0.168240 0.1125 BFGS: 978 15:16:51 0.160770 0.1087 BFGS: 979 15:16:51 0.153500 0.1050 BFGS: 980 15:16:51 0.146427 0.1012 BFGS: 981 15:16:51 0.139551 0.0975 BFGS: 982 15:16:51 0.132868 0.0938 BFGS: 983 15:16:51 0.126379 0.0901 BFGS: 984 15:16:51 0.120080 0.0864 BFGS: 985 15:16:51 0.113970 0.0828 BFGS: 986 15:16:51 0.108041 0.0791 BFGS: 987 15:16:51 0.102290 0.0755 BFGS: 988 15:16:51 0.096716 0.0719 BFGS: 989 15:16:51 0.091316 0.0683 BFGS: 990 15:16:51 0.086087 0.0648 BFGS: 991 15:16:51 0.081026 0.0613 BFGS: 992 15:16:51 0.076134 0.0578 BFGS: 993 15:16:51 0.071406 0.0544 BFGS: 994 15:16:51 0.066843 0.0514 BFGS: 995 15:16:51 0.062439 0.0502 BFGS: 996 15:16:51 0.058194 0.0489 BFGS: 997 15:16:51 0.054109 0.0476 BFGS: 998 15:16:51 0.050184 0.0463 BFGS: 999 15:16:51 0.046417 0.0450 BFGS: 1000 15:16:51 0.042806 0.0437 BFGS: 1001 15:16:51 0.039352 0.0424 BFGS: 1002 15:16:51 0.036052 0.0411 BFGS: 1003 15:16:51 0.032906 0.0399 BFGS: 1004 15:16:51 0.029913 0.0386 BFGS: 1005 15:16:51 0.027072 0.0374 BFGS: 1006 15:16:51 0.024381 0.0362 BFGS: 1007 15:16:51 0.021840 0.0349 BFGS: 1008 15:16:51 0.019448 0.0337 BFGS: 1009 15:16:51 0.017204 0.0325 BFGS: 1010 15:16:51 0.015107 0.0314 BFGS: 1011 15:16:51 0.013155 0.0302 BFGS: 1012 15:16:51 0.011349 0.0290 BFGS: 1013 15:16:51 0.009684 0.0279 BFGS: 1014 15:16:51 0.008158 0.0267 BFGS: 1015 15:16:51 0.006771 0.0256 BFGS: 1016 15:16:51 0.005522 0.0244 BFGS: 1017 15:16:51 0.004411 0.0233 BFGS: 1018 15:16:51 0.003436 0.0222 BFGS: 1019 15:16:51 0.002597 0.0211 BFGS: 1020 15:16:51 0.001894 0.0200 BFGS: 1021 15:16:51 0.001320 0.0175 BFGS: 1022 15:16:51 0.000850 0.0140 BFGS: 1023 15:16:51 0.000483 0.0105 BFGS: 1024 15:16:51 0.000219 0.0070 BFGS: 1025 15:16:51 0.000059 0.0035 BFGS: 1026 15:16:51 0.000001 0.0011 BFGS: 1027 15:16:51 0.000000 0.0006 BFGS: 1028 15:16:51 0.000000 0.0000 BFGS: 1029 15:16:51 -0.000000 0.0000 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