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_VashishtaKaliaNakano_2007_SiC__SM_196548226654_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 15:16:30 651.718653 19.2736 BFGS: 1 15:16:30 648.614282 19.1733 BFGS: 2 15:16:30 645.546936 19.0737 BFGS: 3 15:16:30 642.512688 18.9749 BFGS: 4 15:16:30 639.510967 18.8768 BFGS: 5 15:16:30 636.538898 18.7794 BFGS: 6 15:16:30 633.594169 18.6832 BFGS: 7 15:16:30 630.674523 18.5887 BFGS: 8 15:16:30 627.777717 18.4949 BFGS: 9 15:16:30 624.902541 18.4014 BFGS: 10 15:16:30 622.047985 18.3085 BFGS: 11 15:16:30 619.213176 18.2168 BFGS: 12 15:16:30 616.396809 18.1265 BFGS: 13 15:16:30 613.597722 18.0366 BFGS: 14 15:16:30 610.815419 17.9470 BFGS: 15 15:16:30 608.049474 17.8577 BFGS: 16 15:16:30 605.299518 17.7689 BFGS: 17 15:16:30 602.565229 17.6803 BFGS: 18 15:16:30 599.846323 17.5921 BFGS: 19 15:16:30 597.142550 17.5043 BFGS: 20 15:16:30 594.453689 17.4167 BFGS: 21 15:16:30 591.779542 17.3295 BFGS: 22 15:16:30 589.120866 17.2426 BFGS: 23 15:16:30 586.477583 17.1561 BFGS: 24 15:16:30 583.849519 17.0700 BFGS: 25 15:16:30 581.236513 16.9842 BFGS: 26 15:16:30 578.638414 16.8987 BFGS: 27 15:16:30 576.055082 16.8136 BFGS: 28 15:16:30 573.486384 16.7288 BFGS: 29 15:16:30 570.932194 16.6443 BFGS: 30 15:16:30 568.392393 16.5602 BFGS: 31 15:16:30 565.866719 16.4765 BFGS: 32 15:16:30 563.354736 16.3930 BFGS: 33 15:16:30 560.856356 16.3099 BFGS: 34 15:16:31 558.371494 16.2271 BFGS: 35 15:16:31 555.900068 16.1446 BFGS: 36 15:16:31 553.441999 16.0624 BFGS: 37 15:16:31 550.997211 15.9805 BFGS: 38 15:16:31 548.565620 15.8993 BFGS: 39 15:16:31 546.147105 15.8197 BFGS: 40 15:16:31 543.741791 15.7404 BFGS: 41 15:16:31 541.349606 15.6614 BFGS: 42 15:16:31 538.970478 15.5828 BFGS: 43 15:16:31 536.604337 15.5045 BFGS: 44 15:16:31 534.251118 15.4265 BFGS: 45 15:16:31 531.910753 15.3488 BFGS: 46 15:16:31 529.583131 15.2723 BFGS: 47 15:16:31 527.268239 15.1962 BFGS: 48 15:16:31 524.966031 15.1205 BFGS: 49 15:16:31 522.676441 15.0455 BFGS: 50 15:16:31 520.399293 14.9717 BFGS: 51 15:16:31 518.134522 14.8982 BFGS: 52 15:16:31 515.882044 14.8251 BFGS: 53 15:16:31 513.641780 14.7522 BFGS: 54 15:16:31 511.413656 14.6796 BFGS: 55 15:16:31 509.197603 14.6073 BFGS: 56 15:16:31 506.993547 14.5355 BFGS: 57 15:16:31 504.801349 14.4642 BFGS: 58 15:16:31 502.620915 14.3933 BFGS: 59 15:16:31 500.452158 14.3226 BFGS: 60 15:16:31 498.294948 14.2530 BFGS: 61 15:16:31 496.149275 14.1837 BFGS: 62 15:16:31 494.015070 14.1147 BFGS: 63 15:16:31 491.892265 14.0459 BFGS: 64 15:16:31 489.780796 13.9773 BFGS: 65 15:16:31 487.680601 13.9090 BFGS: 66 15:16:31 485.591602 13.8410 BFGS: 67 15:16:31 483.513417 13.7732 BFGS: 68 15:16:31 481.445889 13.7057 BFGS: 69 15:16:31 479.388979 13.6384 BFGS: 70 15:16:32 477.342648 13.5713 BFGS: 71 15:16:32 475.306855 13.5045 BFGS: 72 15:16:32 473.281562 13.4379 BFGS: 73 15:16:32 471.266730 13.3715 BFGS: 74 15:16:32 469.262322 13.3054 BFGS: 75 15:16:32 467.268299 13.2395 BFGS: 76 15:16:32 465.284623 13.1739 BFGS: 77 15:16:32 463.311182 13.1096 BFGS: 78 15:16:32 461.347915 13.0456 BFGS: 79 15:16:32 459.394781 12.9819 BFGS: 80 15:16:32 457.451732 12.9184 BFGS: 81 15:16:32 455.518722 12.8552 BFGS: 82 15:16:32 453.595708 12.7921 BFGS: 83 15:16:32 451.682647 12.7293 BFGS: 84 15:16:33 449.779497 12.6668 BFGS: 85 15:16:33 447.886218 12.6044 BFGS: 86 15:16:33 446.002770 12.5423 BFGS: 87 15:16:33 444.129077 12.4811 BFGS: 88 15:16:33 442.264987 12.4202 BFGS: 89 15:16:33 440.410449 12.3596 BFGS: 90 15:16:33 438.565444 12.2991 BFGS: 91 15:16:33 436.729949 12.2389 BFGS: 92 15:16:33 434.903940 12.1789 BFGS: 93 15:16:33 433.087380 12.1195 BFGS: 94 15:16:33 431.280301 12.0607 BFGS: 95 15:16:33 429.482762 12.0021 BFGS: 96 15:16:33 427.694718 11.9437 BFGS: 97 15:16:33 425.916129 11.8854 BFGS: 98 15:16:33 424.146950 11.8274 BFGS: 99 15:16:34 422.387141 11.7696 BFGS: 100 15:16:34 420.636658 11.7120 BFGS: 101 15:16:34 418.895445 11.6548 BFGS: 102 15:16:34 417.163425 11.5978 BFGS: 103 15:16:34 415.440545 11.5410 BFGS: 104 15:16:34 413.726740 11.4845 BFGS: 105 15:16:34 412.021933 11.4287 BFGS: 106 15:16:34 410.326148 11.3730 BFGS: 107 15:16:34 408.639230 11.3180 BFGS: 108 15:16:34 406.960508 11.2631 BFGS: 109 15:16:34 405.289950 11.2083 BFGS: 110 15:16:34 403.627519 11.1538 BFGS: 111 15:16:34 401.973165 11.0999 BFGS: 112 15:16:34 400.326964 11.0463 BFGS: 113 15:16:34 398.688946 10.9930 BFGS: 114 15:16:34 397.059062 10.9398 BFGS: 115 15:16:35 395.437268 10.8868 BFGS: 116 15:16:35 393.823514 10.8340 BFGS: 117 15:16:35 392.217723 10.7813 BFGS: 118 15:16:35 390.619828 10.7288 BFGS: 119 15:16:35 389.029783 10.6764 BFGS: 120 15:16:35 387.447542 10.6243 BFGS: 121 15:16:35 385.873062 10.5723 BFGS: 122 15:16:35 384.306300 10.5204 BFGS: 123 15:16:35 382.747216 10.4687 BFGS: 124 15:16:36 381.195757 10.4175 BFGS: 125 15:16:36 379.651882 10.3664 BFGS: 126 15:16:36 378.115558 10.3155 BFGS: 127 15:16:36 376.586750 10.2648 BFGS: 128 15:16:36 375.065427 10.2142 BFGS: 129 15:16:36 373.551555 10.1638 BFGS: 130 15:16:36 372.045102 10.1136 BFGS: 131 15:16:36 370.546038 10.0635 BFGS: 132 15:16:36 369.054330 10.0136 BFGS: 133 15:16:36 367.569949 9.9638 BFGS: 134 15:16:36 366.092864 9.9142 BFGS: 135 15:16:36 364.623045 9.8648 BFGS: 136 15:16:36 363.160464 9.8156 BFGS: 137 15:16:36 361.705091 9.7665 BFGS: 138 15:16:36 360.256896 9.7177 BFGS: 139 15:16:36 358.815848 9.6694 BFGS: 140 15:16:36 357.381994 9.6214 BFGS: 141 15:16:36 355.955306 9.5735 BFGS: 142 15:16:37 354.535742 9.5262 BFGS: 143 15:16:37 353.123315 9.4792 BFGS: 144 15:16:37 351.718023 9.4323 BFGS: 145 15:16:37 350.319828 9.3857 BFGS: 146 15:16:37 348.928696 9.3392 BFGS: 147 15:16:37 347.544584 9.2931 BFGS: 148 15:16:37 346.167431 9.2476 BFGS: 149 15:16:37 344.797120 9.2036 BFGS: 150 15:16:37 343.433664 9.1597 BFGS: 151 15:16:37 342.077044 9.1160 BFGS: 152 15:16:37 340.727243 9.0725 BFGS: 153 15:16:37 339.384239 9.0291 BFGS: 154 15:16:37 338.048012 8.9859 BFGS: 155 15:16:37 336.718541 8.9429 BFGS: 156 15:16:37 335.395804 8.9000 BFGS: 157 15:16:37 334.079779 8.8572 BFGS: 158 15:16:37 332.770444 8.8146 BFGS: 159 15:16:37 331.467775 8.7722 BFGS: 160 15:16:37 330.171749 8.7299 BFGS: 161 15:16:37 328.882343 8.6878 BFGS: 162 15:16:38 327.599533 8.6458 BFGS: 163 15:16:38 326.323296 8.6040 BFGS: 164 15:16:38 325.053607 8.5623 BFGS: 165 15:16:38 323.790443 8.5208 BFGS: 166 15:16:38 322.533772 8.4795 BFGS: 167 15:16:38 321.283457 8.4386 BFGS: 168 15:16:38 320.039396 8.3978 BFGS: 169 15:16:38 318.801512 8.3579 BFGS: 170 15:16:38 317.569733 8.3182 BFGS: 171 15:16:38 316.344027 8.2786 BFGS: 172 15:16:38 315.124362 8.2392 BFGS: 173 15:16:38 313.910708 8.1999 BFGS: 174 15:16:38 312.703001 8.1614 BFGS: 175 15:16:38 311.501103 8.1234 BFGS: 176 15:16:38 310.304948 8.0856 BFGS: 177 15:16:38 309.114547 8.0481 BFGS: 178 15:16:38 307.929866 8.0106 BFGS: 179 15:16:38 306.750876 7.9733 BFGS: 180 15:16:38 305.577548 7.9362 BFGS: 181 15:16:38 304.409855 7.8991 BFGS: 182 15:16:38 303.247768 7.8622 BFGS: 183 15:16:38 302.091261 7.8254 BFGS: 184 15:16:38 300.940309 7.7887 BFGS: 185 15:16:38 299.794887 7.7522 BFGS: 186 15:16:38 298.654969 7.7158 BFGS: 187 15:16:38 297.520531 7.6795 BFGS: 188 15:16:39 296.391551 7.6433 BFGS: 189 15:16:39 295.268005 7.6073 BFGS: 190 15:16:39 294.149870 7.5714 BFGS: 191 15:16:39 293.037124 7.5355 BFGS: 192 15:16:39 291.929745 7.4999 BFGS: 193 15:16:39 290.827711 7.4643 BFGS: 194 15:16:39 289.731002 7.4288 BFGS: 195 15:16:39 288.639596 7.3935 BFGS: 196 15:16:39 287.553473 7.3583 BFGS: 197 15:16:39 286.472612 7.3232 BFGS: 198 15:16:39 285.396981 7.2884 BFGS: 199 15:16:39 284.326574 7.2538 BFGS: 200 15:16:39 283.261371 7.2193 BFGS: 201 15:16:39 282.201353 7.1850 BFGS: 202 15:16:39 281.146500 7.1507 BFGS: 203 15:16:39 280.096793 7.1165 BFGS: 204 15:16:39 279.052212 7.0825 BFGS: 205 15:16:39 278.012739 7.0486 BFGS: 206 15:16:39 276.978354 7.0147 BFGS: 207 15:16:39 275.949040 6.9810 BFGS: 208 15:16:39 274.924777 6.9474 BFGS: 209 15:16:39 273.905548 6.9139 BFGS: 210 15:16:39 272.891334 6.8805 BFGS: 211 15:16:39 271.882112 6.8473 BFGS: 212 15:16:39 270.877683 6.8142 BFGS: 213 15:16:39 269.877803 6.7812 BFGS: 214 15:16:39 268.882465 6.7483 BFGS: 215 15:16:39 267.891665 6.7155 BFGS: 216 15:16:40 266.905350 6.6835 BFGS: 217 15:16:40 265.923405 6.6515 BFGS: 218 15:16:40 264.945818 6.6197 BFGS: 219 15:16:40 263.972577 6.5879 BFGS: 220 15:16:40 263.003673 6.5562 BFGS: 221 15:16:40 262.039095 6.5246 BFGS: 222 15:16:40 261.078828 6.4932 BFGS: 223 15:16:40 260.122857 6.4619 BFGS: 224 15:16:40 259.171172 6.4308 BFGS: 225 15:16:40 258.223764 6.3997 BFGS: 226 15:16:40 257.280625 6.3687 BFGS: 227 15:16:40 256.341651 6.3390 BFGS: 228 15:16:40 255.406797 6.3096 BFGS: 229 15:16:40 254.476064 6.2803 BFGS: 230 15:16:40 253.549434 6.2511 BFGS: 231 15:16:40 252.626890 6.2220 BFGS: 232 15:16:40 251.708416 6.1929 BFGS: 233 15:16:40 250.793994 6.1640 BFGS: 234 15:16:40 249.883600 6.1355 BFGS: 235 15:16:40 248.977204 6.1076 BFGS: 236 15:16:40 248.074839 6.0798 BFGS: 237 15:16:40 247.176486 6.0520 BFGS: 238 15:16:40 246.282128 6.0243 BFGS: 239 15:16:40 245.391749 5.9967 BFGS: 240 15:16:40 244.505332 5.9691 BFGS: 241 15:16:40 243.622863 5.9417 BFGS: 242 15:16:40 242.744326 5.9143 BFGS: 243 15:16:41 241.869707 5.8870 BFGS: 244 15:16:41 240.998992 5.8597 BFGS: 245 15:16:41 240.132168 5.8325 BFGS: 246 15:16:41 239.269221 5.8054 BFGS: 247 15:16:41 238.410138 5.7784 BFGS: 248 15:16:41 237.554867 5.7521 BFGS: 249 15:16:41 236.703140 5.7265 BFGS: 250 15:16:41 235.854937 5.7010 BFGS: 251 15:16:41 235.010252 5.6755 BFGS: 252 15:16:41 234.169083 5.6501 BFGS: 253 15:16:41 233.331404 5.6251 BFGS: 254 15:16:41 232.497107 5.6001 BFGS: 255 15:16:41 231.666167 5.5755 BFGS: 256 15:16:41 230.838471 5.5513 BFGS: 257 15:16:41 230.013958 5.5271 BFGS: 258 15:16:41 229.192631 5.5030 BFGS: 259 15:16:41 228.374489 5.4790 BFGS: 260 15:16:41 227.559492 5.4559 BFGS: 261 15:16:41 226.747615 5.4329 BFGS: 262 15:16:41 225.938855 5.4099 BFGS: 263 15:16:41 225.133176 5.3877 BFGS: 264 15:16:41 224.330583 5.3658 BFGS: 265 15:16:41 223.531084 5.3439 BFGS: 266 15:16:41 222.734668 5.3220 BFGS: 267 15:16:41 221.941326 5.3003 BFGS: 268 15:16:41 221.151047 5.2785 BFGS: 269 15:16:41 220.363823 5.2569 BFGS: 270 15:16:41 219.579645 5.2352 BFGS: 271 15:16:41 218.798465 5.2144 BFGS: 272 15:16:41 218.020187 5.1938 BFGS: 273 15:16:42 217.244808 5.1731 BFGS: 274 15:16:42 216.472327 5.1526 BFGS: 275 15:16:42 215.702743 5.1321 BFGS: 276 15:16:42 214.936056 5.1117 BFGS: 277 15:16:42 214.172263 5.0913 BFGS: 278 15:16:42 213.411362 5.0710 BFGS: 279 15:16:42 212.653352 5.0507 BFGS: 280 15:16:42 211.898229 5.0305 BFGS: 281 15:16:42 211.145987 5.0106 BFGS: 282 15:16:42 210.396583 4.9915 BFGS: 283 15:16:42 209.650047 4.9724 BFGS: 284 15:16:42 208.906375 4.9533 BFGS: 285 15:16:42 208.165561 4.9344 BFGS: 286 15:16:42 207.427597 4.9154 BFGS: 287 15:16:42 206.692480 4.8965 BFGS: 288 15:16:42 205.960202 4.8777 BFGS: 289 15:16:42 205.230758 4.8589 BFGS: 290 15:16:42 204.504141 4.8402 BFGS: 291 15:16:42 203.780347 4.8215 BFGS: 292 15:16:42 203.059367 4.8029 BFGS: 293 15:16:42 202.341198 4.7843 BFGS: 294 15:16:42 201.625832 4.7658 BFGS: 295 15:16:42 200.913262 4.7474 BFGS: 296 15:16:42 200.203436 4.7292 BFGS: 297 15:16:42 199.496278 4.7113 BFGS: 298 15:16:43 198.791759 4.6937 BFGS: 299 15:16:43 198.089882 4.6762 BFGS: 300 15:16:43 197.390643 4.6587 BFGS: 301 15:16:43 196.694036 4.6413 BFGS: 302 15:16:43 196.000056 4.6239 BFGS: 303 15:16:43 195.308700 4.6065 BFGS: 304 15:16:43 194.619961 4.5893 BFGS: 305 15:16:43 193.933834 4.5720 BFGS: 306 15:16:43 193.250313 4.5549 BFGS: 307 15:16:43 192.569394 4.5377 BFGS: 308 15:16:43 191.891070 4.5207 BFGS: 309 15:16:43 191.215336 4.5036 BFGS: 310 15:16:43 190.542186 4.4866 BFGS: 311 15:16:43 189.871613 4.4697 BFGS: 312 15:16:43 189.203612 4.4528 BFGS: 313 15:16:43 188.538178 4.4360 BFGS: 314 15:16:43 187.875300 4.4192 BFGS: 315 15:16:43 187.214881 4.4029 BFGS: 316 15:16:43 186.556776 4.3871 BFGS: 317 15:16:43 185.900988 4.3713 BFGS: 318 15:16:43 185.247512 4.3556 BFGS: 319 15:16:43 184.596345 4.3399 BFGS: 320 15:16:43 183.947481 4.3243 BFGS: 321 15:16:43 183.300901 4.3091 BFGS: 322 15:16:44 182.656604 4.2939 BFGS: 323 15:16:44 182.014594 4.2789 BFGS: 324 15:16:44 181.374864 4.2639 BFGS: 325 15:16:44 180.737407 4.2489 BFGS: 326 15:16:44 180.102216 4.2339 BFGS: 327 15:16:44 179.469285 4.2190 BFGS: 328 15:16:44 178.838578 4.2049 BFGS: 329 15:16:44 178.210074 4.1909 BFGS: 330 15:16:44 177.583774 4.1770 BFGS: 331 15:16:44 176.959670 4.1631 BFGS: 332 15:16:44 176.337755 4.1492 BFGS: 333 15:16:44 175.718022 4.1354 BFGS: 334 15:16:44 175.100464 4.1217 BFGS: 335 15:16:44 174.485074 4.1079 BFGS: 336 15:16:44 173.871844 4.0942 BFGS: 337 15:16:44 173.260768 4.0806 BFGS: 338 15:16:44 172.651839 4.0670 BFGS: 339 15:16:44 172.045049 4.0534 BFGS: 340 15:16:44 171.440393 4.0398 BFGS: 341 15:16:44 170.837863 4.0263 BFGS: 342 15:16:44 170.237453 4.0129 BFGS: 343 15:16:44 169.639157 3.9994 BFGS: 344 15:16:44 169.042967 3.9861 BFGS: 345 15:16:44 168.448869 3.9729 BFGS: 346 15:16:44 167.856867 3.9598 BFGS: 347 15:16:44 167.266959 3.9467 BFGS: 348 15:16:45 166.679120 3.9338 BFGS: 349 15:16:45 166.093357 3.9209 BFGS: 350 15:16:45 165.509657 3.9080 BFGS: 351 15:16:45 164.928011 3.8952 BFGS: 352 15:16:45 164.348406 3.8825 BFGS: 353 15:16:45 163.770832 3.8698 BFGS: 354 15:16:45 163.195279 3.8571 BFGS: 355 15:16:45 162.621735 3.8444 BFGS: 356 15:16:45 162.050192 3.8318 BFGS: 357 15:16:45 161.480638 3.8193 BFGS: 358 15:16:45 160.913066 3.8068 BFGS: 359 15:16:45 160.347464 3.7943 BFGS: 360 15:16:45 159.783824 3.7818 BFGS: 361 15:16:45 159.222137 3.7694 BFGS: 362 15:16:45 158.662394 3.7571 BFGS: 363 15:16:45 158.104586 3.7447 BFGS: 364 15:16:45 157.548705 3.7324 BFGS: 365 15:16:45 156.994742 3.7202 BFGS: 366 15:16:45 156.442690 3.7079 BFGS: 367 15:16:45 155.892539 3.6958 BFGS: 368 15:16:45 155.344282 3.6836 BFGS: 369 15:16:45 154.797912 3.6715 BFGS: 370 15:16:45 154.253420 3.6594 BFGS: 371 15:16:45 153.710799 3.6474 BFGS: 372 15:16:45 153.170041 3.6354 BFGS: 373 15:16:45 152.631139 3.6234 BFGS: 374 15:16:45 152.094087 3.6114 BFGS: 375 15:16:45 151.558875 3.5995 BFGS: 376 15:16:45 151.025499 3.5877 BFGS: 377 15:16:45 150.493950 3.5758 BFGS: 378 15:16:45 149.964222 3.5640 BFGS: 379 15:16:45 149.436308 3.5523 BFGS: 380 15:16:45 148.910202 3.5405 BFGS: 381 15:16:45 148.385896 3.5288 BFGS: 382 15:16:45 147.863385 3.5172 BFGS: 383 15:16:45 147.342662 3.5055 BFGS: 384 15:16:45 146.823720 3.4939 BFGS: 385 15:16:45 146.306554 3.4824 BFGS: 386 15:16:45 145.791156 3.4708 BFGS: 387 15:16:45 145.277522 3.4593 BFGS: 388 15:16:45 144.765645 3.4478 BFGS: 389 15:16:45 144.255518 3.4364 BFGS: 390 15:16:46 143.747137 3.4250 BFGS: 391 15:16:46 143.240495 3.4136 BFGS: 392 15:16:46 142.735586 3.4023 BFGS: 393 15:16:46 142.232405 3.3910 BFGS: 394 15:16:46 141.730945 3.3797 BFGS: 395 15:16:46 141.231202 3.3684 BFGS: 396 15:16:46 140.733170 3.3572 BFGS: 397 15:16:46 140.236842 3.3460 BFGS: 398 15:16:46 139.742215 3.3349 BFGS: 399 15:16:46 139.249281 3.3238 BFGS: 400 15:16:46 138.758037 3.3127 BFGS: 401 15:16:46 138.268476 3.3016 BFGS: 402 15:16:46 137.780593 3.2906 BFGS: 403 15:16:46 137.294384 3.2796 BFGS: 404 15:16:46 136.809842 3.2686 BFGS: 405 15:16:46 136.326962 3.2577 BFGS: 406 15:16:46 135.845741 3.2467 BFGS: 407 15:16:46 135.366171 3.2359 BFGS: 408 15:16:46 134.888249 3.2250 BFGS: 409 15:16:46 134.411970 3.2142 BFGS: 410 15:16:46 133.937327 3.2034 BFGS: 411 15:16:46 133.464318 3.1926 BFGS: 412 15:16:46 132.992936 3.1819 BFGS: 413 15:16:46 132.523176 3.1712 BFGS: 414 15:16:46 132.055035 3.1605 BFGS: 415 15:16:46 131.588506 3.1499 BFGS: 416 15:16:46 131.123586 3.1392 BFGS: 417 15:16:46 130.660270 3.1287 BFGS: 418 15:16:46 130.198552 3.1181 BFGS: 419 15:16:46 129.738429 3.1076 BFGS: 420 15:16:46 129.279895 3.0971 BFGS: 421 15:16:46 128.822946 3.0866 BFGS: 422 15:16:46 128.367578 3.0761 BFGS: 423 15:16:46 127.913785 3.0657 BFGS: 424 15:16:46 127.461564 3.0553 BFGS: 425 15:16:46 127.010909 3.0450 BFGS: 426 15:16:46 126.561817 3.0346 BFGS: 427 15:16:46 126.114283 3.0243 BFGS: 428 15:16:46 125.668303 3.0140 BFGS: 429 15:16:46 125.223871 3.0038 BFGS: 430 15:16:46 124.780984 2.9935 BFGS: 431 15:16:46 124.339638 2.9833 BFGS: 432 15:16:46 123.899827 2.9732 BFGS: 433 15:16:46 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BFGS: 1483 15:17:02 0.479744 0.0711 BFGS: 1484 15:17:02 0.471448 0.0703 BFGS: 1485 15:17:02 0.463270 0.0695 BFGS: 1486 15:17:02 0.455207 0.0688 BFGS: 1487 15:17:02 0.447256 0.0680 BFGS: 1488 15:17:02 0.439414 0.0672 BFGS: 1489 15:17:02 0.431676 0.0665 BFGS: 1490 15:17:02 0.424041 0.0657 BFGS: 1491 15:17:02 0.416506 0.0650 BFGS: 1492 15:17:02 0.409068 0.0642 BFGS: 1493 15:17:02 0.401724 0.0642 BFGS: 1494 15:17:02 0.394472 0.0677 BFGS: 1495 15:17:02 0.387310 0.0711 BFGS: 1496 15:17:02 0.380234 0.0745 BFGS: 1497 15:17:02 0.373244 0.0777 BFGS: 1498 15:17:03 0.366337 0.0809 BFGS: 1499 15:17:03 0.359511 0.0840 BFGS: 1500 15:17:03 0.352764 0.0870 BFGS: 1501 15:17:03 0.346094 0.0899 BFGS: 1502 15:17:03 0.339500 0.0928 BFGS: 1503 15:17:03 0.332980 0.0955 BFGS: 1504 15:17:03 0.326532 0.0982 BFGS: 1505 15:17:03 0.320155 0.1008 BFGS: 1506 15:17:03 0.313848 0.1033 BFGS: 1507 15:17:03 0.307609 0.1057 BFGS: 1508 15:17:03 0.301438 0.1081 BFGS: 1509 15:17:03 0.295332 0.1104 BFGS: 1510 15:17:03 0.289292 0.1125 BFGS: 1511 15:17:03 0.283315 0.1146 BFGS: 1512 15:17:03 0.277401 0.1166 BFGS: 1513 15:17:03 0.271549 0.1186 BFGS: 1514 15:17:03 0.265759 0.1204 BFGS: 1515 15:17:03 0.260029 0.1222 BFGS: 1516 15:17:03 0.254358 0.1239 BFGS: 1517 15:17:03 0.248748 0.1255 BFGS: 1518 15:17:03 0.243195 0.1271 BFGS: 1519 15:17:03 0.237701 0.1285 BFGS: 1520 15:17:03 0.232264 0.1299 BFGS: 1521 15:17:03 0.226885 0.1312 BFGS: 1522 15:17:03 0.221562 0.1324 BFGS: 1523 15:17:03 0.216296 0.1336 BFGS: 1524 15:17:03 0.211086 0.1346 BFGS: 1525 15:17:03 0.205932 0.1356 BFGS: 1526 15:17:03 0.200833 0.1366 BFGS: 1527 15:17:03 0.195791 0.1374 BFGS: 1528 15:17:03 0.190803 0.1382 BFGS: 1529 15:17:03 0.185871 0.1389 BFGS: 1530 15:17:03 0.180995 0.1395 BFGS: 1531 15:17:03 0.176174 0.1401 BFGS: 1532 15:17:03 0.171408 0.1405 BFGS: 1533 15:17:03 0.166697 0.1409 BFGS: 1534 15:17:03 0.162042 0.1413 BFGS: 1535 15:17:03 0.157442 0.1415 BFGS: 1536 15:17:03 0.152898 0.1417 BFGS: 1537 15:17:03 0.148410 0.1418 BFGS: 1538 15:17:03 0.143979 0.1419 BFGS: 1539 15:17:03 0.139603 0.1419 BFGS: 1540 15:17:03 0.135284 0.1418 BFGS: 1541 15:17:03 0.131022 0.1416 BFGS: 1542 15:17:03 0.126817 0.1414 BFGS: 1543 15:17:03 0.122670 0.1411 BFGS: 1544 15:17:03 0.118580 0.1407 BFGS: 1545 15:17:03 0.114549 0.1403 BFGS: 1546 15:17:03 0.110576 0.1398 BFGS: 1547 15:17:03 0.106662 0.1392 BFGS: 1548 15:17:03 0.102808 0.1386 BFGS: 1549 15:17:03 0.099014 0.1379 BFGS: 1550 15:17:03 0.095280 0.1371 BFGS: 1551 15:17:03 0.091607 0.1362 BFGS: 1552 15:17:03 0.087995 0.1353 BFGS: 1553 15:17:03 0.084445 0.1343 BFGS: 1554 15:17:03 0.080957 0.1333 BFGS: 1555 15:17:03 0.077533 0.1322 BFGS: 1556 15:17:03 0.074172 0.1310 BFGS: 1557 15:17:03 0.070875 0.1298 BFGS: 1558 15:17:03 0.067643 0.1285 BFGS: 1559 15:17:03 0.064476 0.1271 BFGS: 1560 15:17:03 0.061376 0.1257 BFGS: 1561 15:17:03 0.058342 0.1241 BFGS: 1562 15:17:03 0.055375 0.1226 BFGS: 1563 15:17:03 0.052476 0.1209 BFGS: 1564 15:17:03 0.049646 0.1192 BFGS: 1565 15:17:03 0.046886 0.1174 BFGS: 1566 15:17:03 0.044196 0.1156 BFGS: 1567 15:17:03 0.041576 0.1137 BFGS: 1568 15:17:03 0.039029 0.1117 BFGS: 1569 15:17:03 0.036554 0.1096 BFGS: 1570 15:17:03 0.034152 0.1075 BFGS: 1571 15:17:03 0.031824 0.1053 BFGS: 1572 15:17:03 0.029572 0.1030 BFGS: 1573 15:17:03 0.027395 0.1007 BFGS: 1574 15:17:03 0.025296 0.0982 BFGS: 1575 15:17:03 0.023274 0.0957 BFGS: 1576 15:17:04 0.021331 0.0931 BFGS: 1577 15:17:04 0.019467 0.0905 BFGS: 1578 15:17:04 0.017685 0.0877 BFGS: 1579 15:17:04 0.015984 0.0849 BFGS: 1580 15:17:04 0.014366 0.0819 BFGS: 1581 15:17:04 0.012833 0.0789 BFGS: 1582 15:17:04 0.011385 0.0758 BFGS: 1583 15:17:04 0.010024 0.0725 BFGS: 1584 15:17:04 0.008751 0.0692 BFGS: 1585 15:17:04 0.007567 0.0657 BFGS: 1586 15:17:04 0.006474 0.0621 BFGS: 1587 15:17:04 0.005470 0.0583 BFGS: 1588 15:17:04 0.004556 0.0544 BFGS: 1589 15:17:04 0.003735 0.0504 BFGS: 1590 15:17:04 0.003009 0.0461 BFGS: 1591 15:17:04 0.002378 0.0417 BFGS: 1592 15:17:04 0.001831 0.0371 BFGS: 1593 15:17:04 0.001360 0.0323 BFGS: 1594 15:17:04 0.000970 0.0274 BFGS: 1595 15:17:04 0.000651 0.0225 BFGS: 1596 15:17:04 0.000395 0.0175 BFGS: 1597 15:17:04 0.000203 0.0125 BFGS: 1598 15:17:04 0.000074 0.0076 BFGS: 1599 15:17:04 0.000009 0.0026 BFGS: 1600 15:17:04 0.000000 0.0000 BFGS: 1601 15:17:04 0.000000 0.0000 Minimization converged after 1601 steps. Maximum force component: 2.049302533524266e-09 eV/Angstrom Maximum stress component: 1.061095565998026e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 7.27461936e-01] [6.66666663e-01 3.33333337e-01 7.27461936e-01] [6.66666663e-01 3.33333337e-01 2.72538064e-01] [3.33333330e-01 6.66666670e-01 2.72538064e-01] [7.58759768e-01 3.33333361e-09 3.14526912e-36] [9.99999997e-01 7.58759774e-01 1.45560888e-36] [2.41240226e-01 2.41240232e-01 0.00000000e+00] [2.41240226e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.41240232e-01 3.19845336e-37] [7.58759768e-01 7.58759774e-01 1.61183158e-36] [7.46632093e-01 4.93264197e-01 5.00000000e-01] [5.06735803e-01 2.53367907e-01 5.00000000e-01] [7.46632093e-01 2.53367907e-01 5.00000000e-01] [2.53367900e-01 5.06735810e-01 5.00000000e-01] [4.93264190e-01 7.46632100e-01 5.00000000e-01] [2.53367900e-01 7.46632100e-01 5.00000000e-01] [3.79248430e-01 3.33333361e-09 7.99538169e-01] [9.99999997e-01 3.79248436e-01 7.99538169e-01] [6.20751564e-01 6.20751570e-01 7.99538169e-01] [6.20751564e-01 3.33333361e-09 7.99538169e-01] [9.99999997e-01 6.20751570e-01 7.99538169e-01] [3.79248430e-01 3.79248436e-01 7.99538169e-01] [9.99999997e-01 3.79248436e-01 2.00461831e-01] [3.79248430e-01 3.33333361e-09 2.00461831e-01] [6.20751564e-01 6.20751570e-01 2.00461831e-01] [9.99999997e-01 6.20751570e-01 2.00461831e-01] [6.20751564e-01 3.33333361e-09 2.00461831e-01] [3.79248430e-01 3.79248436e-01 2.00461831e-01] [8.60749412e-01 7.21498834e-01 6.78844053e-01] [2.78501166e-01 1.39250588e-01 6.78844053e-01] [8.60749412e-01 1.39250588e-01 6.78844053e-01] [1.39250581e-01 2.78501173e-01 6.78844053e-01] [7.21498827e-01 8.60749419e-01 6.78844053e-01] [1.39250581e-01 8.60749419e-01 6.78844053e-01] [7.21498827e-01 8.60749419e-01 3.21155947e-01] [1.39250581e-01 2.78501173e-01 3.21155947e-01] [1.39250581e-01 8.60749419e-01 3.21155947e-01] [2.78501166e-01 1.39250588e-01 3.21155947e-01] [8.60749412e-01 7.21498834e-01 3.21155947e-01] [8.60749412e-01 1.39250588e-01 3.21155947e-01]] cellpar = Cell([[30.638239461651224, -2.6491525850853342e-17, 4.099042830092828e-36], [-15.319119730825612, 26.533493701020824, 4.8149813876138286e-37], [-3.436650795624601e-36, 1.1090921934900194e-36, 30.244141829278348]]) 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] [-2.80143573e-26 2.04930253e-09 1.95482165e-46] [-1.77474805e-09 -1.02465127e-09 -3.35181889e-46] [ 1.77474805e-09 -1.02465127e-09 1.39699724e-46] [ 2.43609682e-25 -2.04930253e-09 -1.95482165e-46] [ 1.77474805e-09 1.02465127e-09 3.35181889e-46] [-1.77474805e-09 1.02465127e-09 -1.39699724e-46] [ 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 = [-1.06109557e-12 -1.06109557e-12 -3.02551988e-86 3.89117607e-50 -1.20572604e-49 8.54137697e-29] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0