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 14:23:39 651.718653 19.273595 BFGS: 1 14:23:40 648.614282 19.173280 BFGS: 2 14:23:40 645.546936 19.073738 BFGS: 3 14:23:41 642.512688 18.974910 BFGS: 4 14:23:42 639.510967 18.876827 BFGS: 5 14:23:42 636.538898 18.779436 BFGS: 6 14:23:42 633.594169 18.683151 BFGS: 7 14:23:42 630.674523 18.588749 BFGS: 8 14:23:42 627.777717 18.494854 BFGS: 9 14:23:43 624.902541 18.401444 BFGS: 10 14:23:43 622.047985 18.308500 BFGS: 11 14:23:43 619.213176 18.216805 BFGS: 12 14:23:43 616.396809 18.126494 BFGS: 13 14:23:43 613.597722 18.036553 BFGS: 14 14:23:43 610.815419 17.946974 BFGS: 15 14:23:44 608.049474 17.857748 BFGS: 16 14:23:44 605.299518 17.768869 BFGS: 17 14:23:44 602.565229 17.680332 BFGS: 18 14:23:44 599.846323 17.592131 BFGS: 19 14:23:44 597.142550 17.504263 BFGS: 20 14:23:44 594.453689 17.416722 BFGS: 21 14:23:44 591.779542 17.329507 BFGS: 22 14:23:45 589.120866 17.242644 BFGS: 23 14:23:45 586.477583 17.156134 BFGS: 24 14:23:45 583.849519 17.069973 BFGS: 25 14:23:45 581.236513 16.984158 BFGS: 26 14:23:45 578.638414 16.898686 BFGS: 27 14:23:45 576.055082 16.813555 BFGS: 28 14:23:45 573.486384 16.728763 BFGS: 29 14:23:45 570.932194 16.644306 BFGS: 30 14:23:45 568.392393 16.560197 BFGS: 31 14:23:45 565.866719 16.476460 BFGS: 32 14:23:45 563.354736 16.393032 BFGS: 33 14:23:45 560.856356 16.309913 BFGS: 34 14:23:45 558.371494 16.227103 BFGS: 35 14:23:45 555.900068 16.144601 BFGS: 36 14:23:45 553.441999 16.062406 BFGS: 37 14:23:45 550.997211 15.980518 BFGS: 38 14:23:45 548.565620 15.899340 BFGS: 39 14:23:45 546.147105 15.819703 BFGS: 40 14:23:45 543.741791 15.740402 BFGS: 41 14:23:45 541.349606 15.661433 BFGS: 42 14:23:45 538.970478 15.582791 BFGS: 43 14:23:46 536.604337 15.504475 BFGS: 44 14:23:46 534.251118 15.426479 BFGS: 45 14:23:46 531.910753 15.348802 BFGS: 46 14:23:46 529.583131 15.272283 BFGS: 47 14:23:46 527.268239 15.196217 BFGS: 48 14:23:46 524.966031 15.120485 BFGS: 49 14:23:46 522.676441 15.045505 BFGS: 50 14:23:46 520.399293 14.971723 BFGS: 51 14:23:46 518.134522 14.898243 BFGS: 52 14:23:46 515.882044 14.825061 BFGS: 53 14:23:46 513.641780 14.752174 BFGS: 54 14:23:46 511.413656 14.679580 BFGS: 55 14:23:46 509.197603 14.607275 BFGS: 56 14:23:46 506.993547 14.535463 BFGS: 57 14:23:46 504.801349 14.464247 BFGS: 58 14:23:46 502.620915 14.393283 BFGS: 59 14:23:46 500.452158 14.322632 BFGS: 60 14:23:46 498.294948 14.253038 BFGS: 61 14:23:46 496.149275 14.183711 BFGS: 62 14:23:46 494.015070 14.114651 BFGS: 63 14:23:46 491.892265 14.045853 BFGS: 64 14:23:46 489.780796 13.977316 BFGS: 65 14:23:47 487.680601 13.909038 BFGS: 66 14:23:47 485.591602 13.841015 BFGS: 67 14:23:47 483.513417 13.773236 BFGS: 68 14:23:47 481.445889 13.705696 BFGS: 69 14:23:47 479.388979 13.638393 BFGS: 70 14:23:47 477.342648 13.571328 BFGS: 71 14:23:47 475.306855 13.504498 BFGS: 72 14:23:47 473.281562 13.437905 BFGS: 73 14:23:47 471.266730 13.371547 BFGS: 74 14:23:47 469.262322 13.305422 BFGS: 75 14:23:47 467.268299 13.239531 BFGS: 76 14:23:47 465.284623 13.173873 BFGS: 77 14:23:47 463.311182 13.109570 BFGS: 78 14:23:47 461.347915 13.045622 BFGS: 79 14:23:47 459.394781 12.981906 BFGS: 80 14:23:47 457.451732 12.918421 BFGS: 81 14:23:47 455.518722 12.855165 BFGS: 82 14:23:47 453.595708 12.792137 BFGS: 83 14:23:47 451.682647 12.729336 BFGS: 84 14:23:48 449.779497 12.666760 BFGS: 85 14:23:48 447.886218 12.604409 BFGS: 86 14:23:48 446.002770 12.542336 BFGS: 87 14:23:48 444.129077 12.481110 BFGS: 88 14:23:48 442.264987 12.420225 BFGS: 89 14:23:48 440.410449 12.359560 BFGS: 90 14:23:48 438.565444 12.299115 BFGS: 91 14:23:48 436.729949 12.238886 BFGS: 92 14:23:48 434.903940 12.178874 BFGS: 93 14:23:48 433.087380 12.119484 BFGS: 94 14:23:48 431.280301 12.060672 BFGS: 95 14:23:48 429.482762 12.002062 BFGS: 96 14:23:48 427.694718 11.943655 BFGS: 97 14:23:48 425.916129 11.885450 BFGS: 98 14:23:48 424.146950 11.827447 BFGS: 99 14:23:48 422.387141 11.769645 BFGS: 100 14:23:48 420.636658 11.712045 BFGS: 101 14:23:48 418.895445 11.654794 BFGS: 102 14:23:48 417.163425 11.597821 BFGS: 103 14:23:48 415.440545 11.541036 BFGS: 104 14:23:48 413.726740 11.484521 BFGS: 105 14:23:48 412.021933 11.428661 BFGS: 106 14:23:48 410.326148 11.373001 BFGS: 107 14:23:48 408.639230 11.317958 BFGS: 108 14:23:48 406.960508 11.263070 BFGS: 109 14:23:48 405.289950 11.208341 BFGS: 110 14:23:49 403.627519 11.153771 BFGS: 111 14:23:49 401.973165 11.099855 BFGS: 112 14:23:49 400.326964 11.046335 BFGS: 113 14:23:49 398.688946 10.992985 BFGS: 114 14:23:49 397.059062 10.939804 BFGS: 115 14:23:49 395.437268 10.886793 BFGS: 116 14:23:49 393.823514 10.833952 BFGS: 117 14:23:49 392.217723 10.781279 BFGS: 118 14:23:49 390.619828 10.728773 BFGS: 119 14:23:49 389.029783 10.676434 BFGS: 120 14:23:49 387.447542 10.624263 BFGS: 121 14:23:49 385.873062 10.572258 BFGS: 122 14:23:49 384.306300 10.520419 BFGS: 123 14:23:49 382.747216 10.468747 BFGS: 124 14:23:49 381.195757 10.417480 BFGS: 125 14:23:49 379.651882 10.366410 BFGS: 126 14:23:49 378.115558 10.315508 BFGS: 127 14:23:49 376.586750 10.264773 BFGS: 128 14:23:49 375.065427 10.214203 BFGS: 129 14:23:49 373.551555 10.163800 BFGS: 130 14:23:49 372.045102 10.113561 BFGS: 131 14:23:49 370.546038 10.063486 BFGS: 132 14:23:49 369.054330 10.013575 BFGS: 133 14:23:49 367.569949 9.963827 BFGS: 134 14:23:50 366.092864 9.914241 BFGS: 135 14:23:50 364.623045 9.864817 BFGS: 136 14:23:50 363.160464 9.815554 BFGS: 137 14:23:50 361.705091 9.766451 BFGS: 138 14:23:50 360.256896 9.717655 BFGS: 139 14:23:50 358.815848 9.669434 BFGS: 140 14:23:50 357.381994 9.621384 BFGS: 141 14:23:50 355.955306 9.573503 BFGS: 142 14:23:50 354.535742 9.526172 BFGS: 143 14:23:50 353.123315 9.479171 BFGS: 144 14:23:50 351.718023 9.432337 BFGS: 145 14:23:50 350.319828 9.385669 BFGS: 146 14:23:50 348.928696 9.339167 BFGS: 147 14:23:50 347.544584 9.293063 BFGS: 148 14:23:50 346.167431 9.247595 BFGS: 149 14:23:50 344.797120 9.203580 BFGS: 150 14:23:50 343.433664 9.159727 BFGS: 151 14:23:50 342.077044 9.116034 BFGS: 152 14:23:50 340.727243 9.072503 BFGS: 153 14:23:50 339.384239 9.029130 BFGS: 154 14:23:50 338.048012 8.985917 BFGS: 155 14:23:50 336.718541 8.942861 BFGS: 156 14:23:50 335.395804 8.899962 BFGS: 157 14:23:50 334.079779 8.857219 BFGS: 158 14:23:50 332.770444 8.814632 BFGS: 159 14:23:50 331.467775 8.772199 BFGS: 160 14:23:51 330.171749 8.729919 BFGS: 161 14:23:51 328.882343 8.687792 BFGS: 162 14:23:51 327.599533 8.645816 BFGS: 163 14:23:51 326.323296 8.603991 BFGS: 164 14:23:51 325.053607 8.562316 BFGS: 165 14:23:51 323.790443 8.520791 BFGS: 166 14:23:51 322.533772 8.479532 BFGS: 167 14:23:51 321.283457 8.438607 BFGS: 168 14:23:51 320.039396 8.397812 BFGS: 169 14:23:51 318.801512 8.357889 BFGS: 170 14:23:51 317.569733 8.318198 BFGS: 171 14:23:51 316.344027 8.278642 BFGS: 172 14:23:51 315.124362 8.239219 BFGS: 173 14:23:51 313.910708 8.199927 BFGS: 174 14:23:51 312.703001 8.161413 BFGS: 175 14:23:51 311.501103 8.123353 BFGS: 176 14:23:51 310.304948 8.085644 BFGS: 177 14:23:51 309.114547 8.048071 BFGS: 178 14:23:51 307.929866 8.010632 BFGS: 179 14:23:51 306.750876 7.973326 BFGS: 180 14:23:51 305.577548 7.936151 BFGS: 181 14:23:51 304.409855 7.899106 BFGS: 182 14:23:51 303.247768 7.862189 BFGS: 183 14:23:51 302.091261 7.825400 BFGS: 184 14:23:51 300.940309 7.788737 BFGS: 185 14:23:51 299.794887 7.752199 BFGS: 186 14:23:51 298.654969 7.715786 BFGS: 187 14:23:51 297.520531 7.679495 BFGS: 188 14:23:51 296.391551 7.643327 BFGS: 189 14:23:51 295.268005 7.607280 BFGS: 190 14:23:51 294.149870 7.571353 BFGS: 191 14:23:52 293.037124 7.535546 BFGS: 192 14:23:52 291.929745 7.499857 BFGS: 193 14:23:52 290.827711 7.464287 BFGS: 194 14:23:52 289.731002 7.428833 BFGS: 195 14:23:52 288.639596 7.393496 BFGS: 196 14:23:52 287.553473 7.358274 BFGS: 197 14:23:52 286.472612 7.323167 BFGS: 198 14:23:52 285.396981 7.288434 BFGS: 199 14:23:52 284.326574 7.253832 BFGS: 200 14:23:52 283.261371 7.219342 BFGS: 201 14:23:52 282.201353 7.184964 BFGS: 202 14:23:52 281.146500 7.150698 BFGS: 203 14:23:52 280.096793 7.116543 BFGS: 204 14:23:52 279.052212 7.082497 BFGS: 205 14:23:52 278.012739 7.048561 BFGS: 206 14:23:52 276.978354 7.014735 BFGS: 207 14:23:52 275.949040 6.981017 BFGS: 208 14:23:52 274.924777 6.947407 BFGS: 209 14:23:52 273.905548 6.913904 BFGS: 210 14:23:52 272.891334 6.880508 BFGS: 211 14:23:52 271.882112 6.847260 BFGS: 212 14:23:52 270.877683 6.814193 BFGS: 213 14:23:52 269.877803 6.781219 BFGS: 214 14:23:52 268.882465 6.748338 BFGS: 215 14:23:52 267.891665 6.715549 BFGS: 216 14:23:53 266.905350 6.683490 BFGS: 217 14:23:53 265.923405 6.651542 BFGS: 218 14:23:53 264.945818 6.619681 BFGS: 219 14:23:53 263.972577 6.587907 BFGS: 220 14:23:53 263.003673 6.556218 BFGS: 221 14:23:53 262.039095 6.524615 BFGS: 222 14:23:53 261.078828 6.493233 BFGS: 223 14:23:53 260.122857 6.461949 BFGS: 224 14:23:53 259.171172 6.430755 BFGS: 225 14:23:53 258.223764 6.399651 BFGS: 226 14:23:53 257.280625 6.368691 BFGS: 227 14:23:53 256.341651 6.339022 BFGS: 228 14:23:53 255.406797 6.309639 BFGS: 229 14:23:53 254.476064 6.280338 BFGS: 230 14:23:53 253.549434 6.251121 BFGS: 231 14:23:53 252.626890 6.221985 BFGS: 232 14:23:53 251.708416 6.192931 BFGS: 233 14:23:53 250.793994 6.163956 BFGS: 234 14:23:53 249.883600 6.135516 BFGS: 235 14:23:53 248.977204 6.107602 BFGS: 236 14:23:53 248.074839 6.079761 BFGS: 237 14:23:53 247.176486 6.051994 BFGS: 238 14:23:53 246.282128 6.024301 BFGS: 239 14:23:53 245.391749 5.996682 BFGS: 240 14:23:53 244.505332 5.969138 BFGS: 241 14:23:53 243.622863 5.941668 BFGS: 242 14:23:53 242.744326 5.914273 BFGS: 243 14:23:53 241.869707 5.886952 BFGS: 244 14:23:53 240.998992 5.859707 BFGS: 245 14:23:53 240.132168 5.832536 BFGS: 246 14:23:53 239.269221 5.805440 BFGS: 247 14:23:53 238.410138 5.778420 BFGS: 248 14:23:53 237.554867 5.752147 BFGS: 249 14:23:53 236.703140 5.726513 BFGS: 250 14:23:53 235.854937 5.700967 BFGS: 251 14:23:53 235.010252 5.675506 BFGS: 252 14:23:53 234.169083 5.650130 BFGS: 253 14:23:54 233.331404 5.625063 BFGS: 254 14:23:54 232.497107 5.600105 BFGS: 255 14:23:54 231.666167 5.575495 BFGS: 256 14:23:54 230.838471 5.551266 BFGS: 257 14:23:54 230.013958 5.527102 BFGS: 258 14:23:54 229.192631 5.503004 BFGS: 259 14:23:54 228.374489 5.478972 BFGS: 260 14:23:54 227.559492 5.455861 BFGS: 261 14:23:54 226.747615 5.432867 BFGS: 262 14:23:54 225.938855 5.409928 BFGS: 263 14:23:54 225.133176 5.387743 BFGS: 264 14:23:54 224.330583 5.365788 BFGS: 265 14:23:54 223.531084 5.343888 BFGS: 266 14:23:54 222.734668 5.322044 BFGS: 267 14:23:54 221.941326 5.300257 BFGS: 268 14:23:54 221.151047 5.278527 BFGS: 269 14:23:54 220.363823 5.256854 BFGS: 270 14:23:54 219.579645 5.235239 BFGS: 271 14:23:54 218.798465 5.214446 BFGS: 272 14:23:54 218.020187 5.193766 BFGS: 273 14:23:54 217.244808 5.173148 BFGS: 274 14:23:54 216.472327 5.152591 BFGS: 275 14:23:54 215.702743 5.132095 BFGS: 276 14:23:54 214.936056 5.111660 BFGS: 277 14:23:54 214.172263 5.091285 BFGS: 278 14:23:54 213.411362 5.070969 BFGS: 279 14:23:54 212.653352 5.050713 BFGS: 280 14:23:54 211.898229 5.030516 BFGS: 281 14:23:54 211.145987 5.010638 BFGS: 282 14:23:54 210.396583 4.991488 BFGS: 283 14:23:54 209.650047 4.972390 BFGS: 284 14:23:54 208.906375 4.953345 BFGS: 285 14:23:54 208.165561 4.934353 BFGS: 286 14:23:54 207.427597 4.915413 BFGS: 287 14:23:54 206.692480 4.896528 BFGS: 288 14:23:54 205.960202 4.877695 BFGS: 289 14:23:54 205.230758 4.858916 BFGS: 290 14:23:54 204.504141 4.840190 BFGS: 291 14:23:54 203.780347 4.821517 BFGS: 292 14:23:54 203.059367 4.802898 BFGS: 293 14:23:54 202.341198 4.784331 BFGS: 294 14:23:54 201.625832 4.765818 BFGS: 295 14:23:54 200.913262 4.747399 BFGS: 296 14:23:54 200.203436 4.729217 BFGS: 297 14:23:54 199.496278 4.711296 BFGS: 298 14:23:55 198.791759 4.693707 BFGS: 299 14:23:55 198.089882 4.676170 BFGS: 300 14:23:55 197.390643 4.658687 BFGS: 301 14:23:55 196.694036 4.641255 BFGS: 302 14:23:55 196.000056 4.623875 BFGS: 303 14:23:55 195.308700 4.606546 BFGS: 304 14:23:55 194.619961 4.589268 BFGS: 305 14:23:55 193.933834 4.572040 BFGS: 306 14:23:55 193.250313 4.554862 BFGS: 307 14:23:55 192.569394 4.537735 BFGS: 308 14:23:55 191.891070 4.520657 BFGS: 309 14:23:55 191.215336 4.503628 BFGS: 310 14:23:55 190.542186 4.486648 BFGS: 311 14:23:55 189.871613 4.469716 BFGS: 312 14:23:55 189.203612 4.452833 BFGS: 313 14:23:55 188.538178 4.435998 BFGS: 314 14:23:55 187.875300 4.419223 BFGS: 315 14:23:55 187.214881 4.402895 BFGS: 316 14:23:55 186.556776 4.387083 BFGS: 317 14:23:55 185.900988 4.371319 BFGS: 318 14:23:55 185.247512 4.355601 BFGS: 319 14:23:55 184.596345 4.339929 BFGS: 320 14:23:55 183.947481 4.324302 BFGS: 321 14:23:55 183.300901 4.309051 BFGS: 322 14:23:55 182.656604 4.293945 BFGS: 323 14:23:55 182.014594 4.278881 BFGS: 324 14:23:55 181.374864 4.263858 BFGS: 325 14:23:55 180.737407 4.248878 BFGS: 326 14:23:55 180.102216 4.233939 BFGS: 327 14:23:55 179.469285 4.219042 BFGS: 328 14:23:55 178.838578 4.204875 BFGS: 329 14:23:55 178.210074 4.190908 BFGS: 330 14:23:55 177.583774 4.176980 BFGS: 331 14:23:56 176.959670 4.163091 BFGS: 332 14:23:56 176.337755 4.149240 BFGS: 333 14:23:56 175.718022 4.135429 BFGS: 334 14:23:56 175.100464 4.121656 BFGS: 335 14:23:56 174.485074 4.107923 BFGS: 336 14:23:56 173.871844 4.094228 BFGS: 337 14:23:56 173.260768 4.080572 BFGS: 338 14:23:56 172.651839 4.066955 BFGS: 339 14:23:56 172.045049 4.053376 BFGS: 340 14:23:56 171.440393 4.039836 BFGS: 341 14:23:56 170.837863 4.026335 BFGS: 342 14:23:56 170.237453 4.012872 BFGS: 343 14:23:56 169.639157 3.999448 BFGS: 344 14:23:56 169.042967 3.986062 BFGS: 345 14:23:56 168.448869 3.972876 BFGS: 346 14:23:56 167.856867 3.959770 BFGS: 347 14:23:56 167.266959 3.946719 BFGS: 348 14:23:56 166.679120 3.933786 BFGS: 349 14:23:56 166.093357 3.920896 BFGS: 350 14:23:56 165.509657 3.908050 BFGS: 351 14:23:56 164.928011 3.895246 BFGS: 352 14:23:56 164.348406 3.882485 BFGS: 353 14:23:56 163.770832 3.869764 BFGS: 354 14:23:56 163.195279 3.857085 BFGS: 355 14:23:56 162.621735 3.844445 BFGS: 356 14:23:56 162.050192 3.831846 BFGS: 357 14:23:56 161.480638 3.819285 BFGS: 358 14:23:56 160.913066 3.806764 BFGS: 359 14:23:56 160.347464 3.794281 BFGS: 360 14:23:56 159.783824 3.781836 BFGS: 361 14:23:56 159.222137 3.769429 BFGS: 362 14:23:56 158.662394 3.757059 BFGS: 363 14:23:56 158.104586 3.744726 BFGS: 364 14:23:56 157.548705 3.732431 BFGS: 365 14:23:57 156.994742 3.720172 BFGS: 366 14:23:57 156.442690 3.707949 BFGS: 367 14:23:57 155.892539 3.695762 BFGS: 368 14:23:57 155.344282 3.683612 BFGS: 369 14:23:57 154.797912 3.671497 BFGS: 370 14:23:57 154.253420 3.659417 BFGS: 371 14:23:57 153.710799 3.647373 BFGS: 372 14:23:57 153.170041 3.635364 BFGS: 373 14:23:57 152.631139 3.623390 BFGS: 374 14:23:57 152.094087 3.611450 BFGS: 375 14:23:57 151.558875 3.599545 BFGS: 376 14:23:57 151.025499 3.587674 BFGS: 377 14:23:57 150.493950 3.575837 BFGS: 378 14:23:57 149.964222 3.564035 BFGS: 379 14:23:57 149.436308 3.552266 BFGS: 380 14:23:57 148.910202 3.540531 BFGS: 381 14:23:57 148.385896 3.528829 BFGS: 382 14:23:57 147.863385 3.517161 BFGS: 383 14:23:57 147.342662 3.505525 BFGS: 384 14:23:57 146.823720 3.493923 BFGS: 385 14:23:57 146.306554 3.482354 BFGS: 386 14:23:57 145.791156 3.470817 BFGS: 387 14:23:57 145.277522 3.459313 BFGS: 388 14:23:57 144.765645 3.447842 BFGS: 389 14:23:57 144.255518 3.436402 BFGS: 390 14:23:57 143.747137 3.424995 BFGS: 391 14:23:57 143.240495 3.413620 BFGS: 392 14:23:57 142.735586 3.402277 BFGS: 393 14:23:57 142.232405 3.390965 BFGS: 394 14:23:57 141.730945 3.379685 BFGS: 395 14:23:57 141.231202 3.368437 BFGS: 396 14:23:57 140.733170 3.357219 BFGS: 397 14:23:57 140.236842 3.346033 BFGS: 398 14:23:57 139.742215 3.334878 BFGS: 399 14:23:57 139.249281 3.323754 BFGS: 400 14:23:57 138.758037 3.312660 BFGS: 401 14:23:57 138.268476 3.301598 BFGS: 402 14:23:57 137.780593 3.290565 BFGS: 403 14:23:57 137.294384 3.279564 BFGS: 404 14:23:58 136.809842 3.268592 BFGS: 405 14:23:58 136.326962 3.257650 BFGS: 406 14:23:58 135.845741 3.246739 BFGS: 407 14:23:58 135.366171 3.235857 BFGS: 408 14:23:58 134.888249 3.225005 BFGS: 409 14:23:58 134.411970 3.214183 BFGS: 410 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0.762870 0.093873 BFGS: 1455 14:24:15 0.751957 0.093073 BFGS: 1456 14:24:16 0.741125 0.092273 BFGS: 1457 14:24:16 0.730373 0.091475 BFGS: 1458 14:24:16 0.719702 0.090677 BFGS: 1459 14:24:16 0.709111 0.089881 BFGS: 1460 14:24:16 0.698601 0.089085 BFGS: 1461 14:24:16 0.688171 0.088291 BFGS: 1462 14:24:16 0.677822 0.087497 BFGS: 1463 14:24:16 0.667553 0.086704 BFGS: 1464 14:24:16 0.657364 0.085912 BFGS: 1465 14:24:16 0.647255 0.085121 BFGS: 1466 14:24:16 0.637227 0.084332 BFGS: 1467 14:24:16 0.627279 0.083543 BFGS: 1468 14:24:16 0.617410 0.082755 BFGS: 1469 14:24:16 0.607622 0.081968 BFGS: 1470 14:24:16 0.597914 0.081182 BFGS: 1471 14:24:16 0.588286 0.080397 BFGS: 1472 14:24:16 0.578738 0.079614 BFGS: 1473 14:24:16 0.569269 0.078831 BFGS: 1474 14:24:16 0.559881 0.078049 BFGS: 1475 14:24:16 0.550572 0.077268 BFGS: 1476 14:24:16 0.541343 0.076488 BFGS: 1477 14:24:16 0.532193 0.075710 BFGS: 1478 14:24:16 0.523125 0.074932 BFGS: 1479 14:24:16 0.514183 0.074156 BFGS: 1480 14:24:16 0.505377 0.073381 BFGS: 1481 14:24:16 0.496705 0.072608 BFGS: 1482 14:24:16 0.488162 0.071837 BFGS: 1483 14:24:16 0.479744 0.071067 BFGS: 1484 14:24:16 0.471448 0.070300 BFGS: 1485 14:24:16 0.463270 0.069533 BFGS: 1486 14:24:16 0.455207 0.068769 BFGS: 1487 14:24:16 0.447256 0.068006 BFGS: 1488 14:24:16 0.439414 0.067245 BFGS: 1489 14:24:16 0.431676 0.066486 BFGS: 1490 14:24:16 0.424041 0.065728 BFGS: 1491 14:24:16 0.416506 0.064972 BFGS: 1492 14:24:16 0.409068 0.064218 BFGS: 1493 14:24:16 0.401724 0.064157 BFGS: 1494 14:24:16 0.394472 0.067679 BFGS: 1495 14:24:16 0.387310 0.071115 BFGS: 1496 14:24:16 0.380234 0.074466 BFGS: 1497 14:24:16 0.373244 0.077732 BFGS: 1498 14:24:16 0.366337 0.080913 BFGS: 1499 14:24:16 0.359511 0.084009 BFGS: 1500 14:24:16 0.352764 0.087021 BFGS: 1501 14:24:16 0.346094 0.089948 BFGS: 1502 14:24:16 0.339500 0.092790 BFGS: 1503 14:24:16 0.332980 0.095549 BFGS: 1504 14:24:16 0.326532 0.098224 BFGS: 1505 14:24:16 0.320155 0.100816 BFGS: 1506 14:24:16 0.313848 0.103324 BFGS: 1507 14:24:16 0.307609 0.105750 BFGS: 1508 14:24:16 0.301438 0.108093 BFGS: 1509 14:24:16 0.295332 0.110353 BFGS: 1510 14:24:16 0.289292 0.112532 BFGS: 1511 14:24:16 0.283315 0.114629 BFGS: 1512 14:24:16 0.277401 0.116645 BFGS: 1513 14:24:16 0.271549 0.118580 BFGS: 1514 14:24:16 0.265759 0.120435 BFGS: 1515 14:24:16 0.260029 0.122210 BFGS: 1516 14:24:16 0.254358 0.123905 BFGS: 1517 14:24:16 0.248748 0.125521 BFGS: 1518 14:24:16 0.243195 0.127058 BFGS: 1519 14:24:16 0.237701 0.128517 BFGS: 1520 14:24:16 0.232264 0.129897 BFGS: 1521 14:24:16 0.226885 0.131201 BFGS: 1522 14:24:16 0.221562 0.132426 BFGS: 1523 14:24:16 0.216296 0.133576 BFGS: 1524 14:24:16 0.211086 0.134649 BFGS: 1525 14:24:16 0.205932 0.135645 BFGS: 1526 14:24:16 0.200833 0.136567 BFGS: 1527 14:24:16 0.195791 0.137413 BFGS: 1528 14:24:16 0.190803 0.138185 BFGS: 1529 14:24:16 0.185871 0.138883 BFGS: 1530 14:24:16 0.180995 0.139507 BFGS: 1531 14:24:16 0.176174 0.140057 BFGS: 1532 14:24:16 0.171408 0.140535 BFGS: 1533 14:24:17 0.166697 0.140940 BFGS: 1534 14:24:17 0.162042 0.141273 BFGS: 1535 14:24:17 0.157442 0.141534 BFGS: 1536 14:24:17 0.152898 0.141723 BFGS: 1537 14:24:17 0.148410 0.141842 BFGS: 1538 14:24:17 0.143979 0.141890 BFGS: 1539 14:24:17 0.139603 0.141868 BFGS: 1540 14:24:17 0.135284 0.141776 BFGS: 1541 14:24:17 0.131022 0.141614 BFGS: 1542 14:24:17 0.126817 0.141383 BFGS: 1543 14:24:17 0.122670 0.141083 BFGS: 1544 14:24:17 0.118580 0.140714 BFGS: 1545 14:24:17 0.114549 0.140277 BFGS: 1546 14:24:17 0.110576 0.139772 BFGS: 1547 14:24:17 0.106662 0.139199 BFGS: 1548 14:24:17 0.102808 0.138559 BFGS: 1549 14:24:17 0.099014 0.137851 BFGS: 1550 14:24:17 0.095280 0.137076 BFGS: 1551 14:24:17 0.091607 0.136234 BFGS: 1552 14:24:17 0.087995 0.135325 BFGS: 1553 14:24:17 0.084445 0.134349 BFGS: 1554 14:24:17 0.080957 0.133307 BFGS: 1555 14:24:17 0.077533 0.132198 BFGS: 1556 14:24:17 0.074172 0.131022 BFGS: 1557 14:24:17 0.070875 0.129780 BFGS: 1558 14:24:17 0.067643 0.128472 BFGS: 1559 14:24:17 0.064476 0.127096 BFGS: 1560 14:24:17 0.061376 0.125654 BFGS: 1561 14:24:17 0.058342 0.124145 BFGS: 1562 14:24:17 0.055375 0.122569 BFGS: 1563 14:24:17 0.052476 0.120925 BFGS: 1564 14:24:17 0.049646 0.119213 BFGS: 1565 14:24:17 0.046886 0.117433 BFGS: 1566 14:24:17 0.044196 0.115584 BFGS: 1567 14:24:17 0.041576 0.113666 BFGS: 1568 14:24:17 0.039029 0.111678 BFGS: 1569 14:24:17 0.036554 0.109619 BFGS: 1570 14:24:17 0.034152 0.107488 BFGS: 1571 14:24:17 0.031824 0.105285 BFGS: 1572 14:24:17 0.029572 0.103008 BFGS: 1573 14:24:17 0.027395 0.100655 BFGS: 1574 14:24:17 0.025296 0.098226 BFGS: 1575 14:24:17 0.023274 0.095718 BFGS: 1576 14:24:17 0.021331 0.093130 BFGS: 1577 14:24:17 0.019467 0.090459 BFGS: 1578 14:24:17 0.017685 0.087702 BFGS: 1579 14:24:17 0.015984 0.084857 BFGS: 1580 14:24:17 0.014366 0.081919 BFGS: 1581 14:24:17 0.012833 0.078886 BFGS: 1582 14:24:17 0.011385 0.075750 BFGS: 1583 14:24:17 0.010024 0.072508 BFGS: 1584 14:24:17 0.008751 0.069151 BFGS: 1585 14:24:17 0.007567 0.065671 BFGS: 1586 14:24:17 0.006474 0.062057 BFGS: 1587 14:24:17 0.005470 0.058299 BFGS: 1588 14:24:17 0.004556 0.054406 BFGS: 1589 14:24:17 0.003735 0.050363 BFGS: 1590 14:24:17 0.003009 0.046144 BFGS: 1591 14:24:17 0.002378 0.041718 BFGS: 1592 14:24:17 0.001831 0.037070 BFGS: 1593 14:24:17 0.001360 0.032297 BFGS: 1594 14:24:17 0.000970 0.027433 BFGS: 1595 14:24:17 0.000651 0.022451 BFGS: 1596 14:24:17 0.000395 0.017468 BFGS: 1597 14:24:17 0.000203 0.012504 BFGS: 1598 14:24:17 0.000074 0.007559 BFGS: 1599 14:24:17 0.000009 0.002632 BFGS: 1600 14:24:17 0.000000 0.000007 BFGS: 1601 14:24:17 0.000000 0.000000 Minimization converged after 1601 steps. Maximum force component: 2.0493020538737064e-09 eV/Angstrom Maximum stress component: 1.0610953176404205e-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 5.54587865e-37] [9.99999997e-01 7.58759774e-01 1.96916732e-36] [2.41240226e-01 2.41240232e-01 3.59685200e-37] [2.41240226e-01 3.33333361e-09 1.27282658e-36] [9.99999997e-01 2.41240232e-01 0.00000000e+00] [7.58759768e-01 7.58759774e-01 3.53209817e-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([[30.638239461819193, -4.663916897509767e-16, -1.9057215847097546e-36], [-15.319119730909597, 26.533493701166293, 2.337934111004192e-36], [-6.87100617034395e-36, -2.638505937432716e-35, 30.244141829013333]]) 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] [-9.42252499e-26 2.04930205e-09 1.06975494e-46] [-1.77474764e-09 -1.02465103e-09 5.69028936e-47] [ 1.77474764e-09 -1.02465103e-09 -1.63878388e-46] [-1.12569903e-25 -2.04930205e-09 -1.06975494e-46] [ 1.77474764e-09 1.02465103e-09 -5.69028936e-47] [-1.77474764e-09 1.02465103e-09 1.63878388e-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 = [-1.06109532e-12 -1.06109532e-12 -1.72470623e-84 -9.25702013e-49 -2.41064617e-49 1.20003551e-28] 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