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 16:10:23 651.718653 19.273595 BFGS: 1 16:10:23 648.614282 19.173280 BFGS: 2 16:10:23 645.546936 19.073738 BFGS: 3 16:10:23 642.512688 18.974910 BFGS: 4 16:10:23 639.510967 18.876827 BFGS: 5 16:10:23 636.538898 18.779436 BFGS: 6 16:10:23 633.594169 18.683151 BFGS: 7 16:10:23 630.674523 18.588749 BFGS: 8 16:10:23 627.777717 18.494854 BFGS: 9 16:10:23 624.902541 18.401444 BFGS: 10 16:10:23 622.047985 18.308500 BFGS: 11 16:10:23 619.213176 18.216805 BFGS: 12 16:10:23 616.396809 18.126494 BFGS: 13 16:10:23 613.597722 18.036553 BFGS: 14 16:10:23 610.815419 17.946974 BFGS: 15 16:10:23 608.049474 17.857748 BFGS: 16 16:10:23 605.299518 17.768869 BFGS: 17 16:10:23 602.565229 17.680332 BFGS: 18 16:10:23 599.846323 17.592131 BFGS: 19 16:10:23 597.142550 17.504263 BFGS: 20 16:10:23 594.453689 17.416722 BFGS: 21 16:10:23 591.779542 17.329507 BFGS: 22 16:10:23 589.120866 17.242644 BFGS: 23 16:10:23 586.477583 17.156134 BFGS: 24 16:10:23 583.849519 17.069973 BFGS: 25 16:10:23 581.236513 16.984158 BFGS: 26 16:10:23 578.638414 16.898686 BFGS: 27 16:10:23 576.055082 16.813555 BFGS: 28 16:10:23 573.486384 16.728763 BFGS: 29 16:10:23 570.932194 16.644306 BFGS: 30 16:10:23 568.392393 16.560197 BFGS: 31 16:10:23 565.866719 16.476460 BFGS: 32 16:10:23 563.354736 16.393032 BFGS: 33 16:10:23 560.856356 16.309913 BFGS: 34 16:10:23 558.371494 16.227103 BFGS: 35 16:10:23 555.900068 16.144601 BFGS: 36 16:10:23 553.441999 16.062406 BFGS: 37 16:10:23 550.997211 15.980518 BFGS: 38 16:10:23 548.565620 15.899340 BFGS: 39 16:10:23 546.147105 15.819703 BFGS: 40 16:10:23 543.741791 15.740402 BFGS: 41 16:10:23 541.349606 15.661433 BFGS: 42 16:10:23 538.970478 15.582791 BFGS: 43 16:10:23 536.604337 15.504475 BFGS: 44 16:10:23 534.251118 15.426479 BFGS: 45 16:10:23 531.910753 15.348802 BFGS: 46 16:10:23 529.583131 15.272283 BFGS: 47 16:10:23 527.268239 15.196217 BFGS: 48 16:10:23 524.966031 15.120485 BFGS: 49 16:10:23 522.676441 15.045505 BFGS: 50 16:10:23 520.399293 14.971723 BFGS: 51 16:10:23 518.134522 14.898243 BFGS: 52 16:10:23 515.882044 14.825061 BFGS: 53 16:10:23 513.641780 14.752174 BFGS: 54 16:10:23 511.413656 14.679580 BFGS: 55 16:10:23 509.197603 14.607275 BFGS: 56 16:10:23 506.993547 14.535463 BFGS: 57 16:10:23 504.801349 14.464247 BFGS: 58 16:10:23 502.620915 14.393283 BFGS: 59 16:10:23 500.452158 14.322632 BFGS: 60 16:10:23 498.294948 14.253038 BFGS: 61 16:10:23 496.149275 14.183711 BFGS: 62 16:10:23 494.015070 14.114651 BFGS: 63 16:10:23 491.892265 14.045853 BFGS: 64 16:10:23 489.780796 13.977316 BFGS: 65 16:10:23 487.680601 13.909038 BFGS: 66 16:10:23 485.591602 13.841015 BFGS: 67 16:10:23 483.513417 13.773236 BFGS: 68 16:10:23 481.445889 13.705696 BFGS: 69 16:10:23 479.388979 13.638393 BFGS: 70 16:10:23 477.342648 13.571328 BFGS: 71 16:10:23 475.306855 13.504498 BFGS: 72 16:10:24 473.281562 13.437905 BFGS: 73 16:10:24 471.266730 13.371547 BFGS: 74 16:10:24 469.262322 13.305422 BFGS: 75 16:10:24 467.268299 13.239531 BFGS: 76 16:10:24 465.284623 13.173873 BFGS: 77 16:10:24 463.311182 13.109570 BFGS: 78 16:10:24 461.347915 13.045622 BFGS: 79 16:10:24 459.394781 12.981906 BFGS: 80 16:10:24 457.451732 12.918421 BFGS: 81 16:10:24 455.518722 12.855165 BFGS: 82 16:10:24 453.595708 12.792137 BFGS: 83 16:10:24 451.682647 12.729336 BFGS: 84 16:10:24 449.779497 12.666760 BFGS: 85 16:10:24 447.886218 12.604409 BFGS: 86 16:10:24 446.002770 12.542336 BFGS: 87 16:10:24 444.129077 12.481110 BFGS: 88 16:10:24 442.264987 12.420225 BFGS: 89 16:10:24 440.410449 12.359560 BFGS: 90 16:10:24 438.565444 12.299115 BFGS: 91 16:10:24 436.729949 12.238886 BFGS: 92 16:10:24 434.903940 12.178874 BFGS: 93 16:10:24 433.087380 12.119484 BFGS: 94 16:10:24 431.280301 12.060672 BFGS: 95 16:10:24 429.482762 12.002062 BFGS: 96 16:10:24 427.694718 11.943655 BFGS: 97 16:10:24 425.916129 11.885450 BFGS: 98 16:10:24 424.146950 11.827447 BFGS: 99 16:10:24 422.387141 11.769645 BFGS: 100 16:10:24 420.636658 11.712045 BFGS: 101 16:10:24 418.895445 11.654794 BFGS: 102 16:10:24 417.163425 11.597821 BFGS: 103 16:10:24 415.440545 11.541036 BFGS: 104 16:10:24 413.726740 11.484521 BFGS: 105 16:10:24 412.021933 11.428661 BFGS: 106 16:10:24 410.326148 11.373001 BFGS: 107 16:10:24 408.639230 11.317958 BFGS: 108 16:10:24 406.960508 11.263070 BFGS: 109 16:10:24 405.289950 11.208341 BFGS: 110 16:10:24 403.627519 11.153771 BFGS: 111 16:10:24 401.973165 11.099855 BFGS: 112 16:10:24 400.326964 11.046335 BFGS: 113 16:10:24 398.688946 10.992985 BFGS: 114 16:10:24 397.059062 10.939804 BFGS: 115 16:10:24 395.437268 10.886793 BFGS: 116 16:10:24 393.823514 10.833952 BFGS: 117 16:10:24 392.217723 10.781279 BFGS: 118 16:10:24 390.619828 10.728773 BFGS: 119 16:10:24 389.029783 10.676434 BFGS: 120 16:10:24 387.447542 10.624263 BFGS: 121 16:10:24 385.873062 10.572258 BFGS: 122 16:10:24 384.306300 10.520419 BFGS: 123 16:10:24 382.747216 10.468747 BFGS: 124 16:10:24 381.195757 10.417480 BFGS: 125 16:10:25 379.651882 10.366410 BFGS: 126 16:10:25 378.115558 10.315508 BFGS: 127 16:10:25 376.586750 10.264773 BFGS: 128 16:10:25 375.065427 10.214203 BFGS: 129 16:10:25 373.551555 10.163800 BFGS: 130 16:10:25 372.045102 10.113561 BFGS: 131 16:10:25 370.546038 10.063486 BFGS: 132 16:10:25 369.054330 10.013575 BFGS: 133 16:10:25 367.569949 9.963827 BFGS: 134 16:10:25 366.092864 9.914241 BFGS: 135 16:10:26 364.623045 9.864817 BFGS: 136 16:10:26 363.160464 9.815554 BFGS: 137 16:10:26 361.705091 9.766451 BFGS: 138 16:10:26 360.256896 9.717655 BFGS: 139 16:10:26 358.815848 9.669434 BFGS: 140 16:10:26 357.381994 9.621384 BFGS: 141 16:10:26 355.955306 9.573503 BFGS: 142 16:10:26 354.535742 9.526172 BFGS: 143 16:10:26 353.123315 9.479171 BFGS: 144 16:10:26 351.718023 9.432337 BFGS: 145 16:10:27 350.319828 9.385669 BFGS: 146 16:10:27 348.928696 9.339167 BFGS: 147 16:10:27 347.544584 9.293063 BFGS: 148 16:10:27 346.167431 9.247595 BFGS: 149 16:10:27 344.797120 9.203580 BFGS: 150 16:10:27 343.433664 9.159727 BFGS: 151 16:10:27 342.077044 9.116034 BFGS: 152 16:10:27 340.727243 9.072503 BFGS: 153 16:10:28 339.384239 9.029130 BFGS: 154 16:10:28 338.048012 8.985917 BFGS: 155 16:10:28 336.718541 8.942861 BFGS: 156 16:10:28 335.395804 8.899962 BFGS: 157 16:10:28 334.079779 8.857219 BFGS: 158 16:10:28 332.770444 8.814632 BFGS: 159 16:10:28 331.467775 8.772199 BFGS: 160 16:10:28 330.171749 8.729919 BFGS: 161 16:10:28 328.882343 8.687792 BFGS: 162 16:10:28 327.599533 8.645816 BFGS: 163 16:10:28 326.323296 8.603991 BFGS: 164 16:10:28 325.053607 8.562316 BFGS: 165 16:10:28 323.790443 8.520791 BFGS: 166 16:10:28 322.533772 8.479532 BFGS: 167 16:10:28 321.283457 8.438607 BFGS: 168 16:10:28 320.039396 8.397812 BFGS: 169 16:10:28 318.801512 8.357889 BFGS: 170 16:10:28 317.569733 8.318198 BFGS: 171 16:10:29 316.344027 8.278642 BFGS: 172 16:10:29 315.124362 8.239219 BFGS: 173 16:10:29 313.910708 8.199927 BFGS: 174 16:10:29 312.703001 8.161413 BFGS: 175 16:10:29 311.501103 8.123353 BFGS: 176 16:10:29 310.304948 8.085644 BFGS: 177 16:10:29 309.114547 8.048071 BFGS: 178 16:10:29 307.929866 8.010632 BFGS: 179 16:10:29 306.750876 7.973326 BFGS: 180 16:10:29 305.577548 7.936151 BFGS: 181 16:10:29 304.409855 7.899106 BFGS: 182 16:10:29 303.247768 7.862189 BFGS: 183 16:10:29 302.091261 7.825400 BFGS: 184 16:10:29 300.940309 7.788737 BFGS: 185 16:10:29 299.794887 7.752199 BFGS: 186 16:10:29 298.654969 7.715786 BFGS: 187 16:10:29 297.520531 7.679495 BFGS: 188 16:10:29 296.391551 7.643327 BFGS: 189 16:10:29 295.268005 7.607280 BFGS: 190 16:10:29 294.149870 7.571353 BFGS: 191 16:10:29 293.037124 7.535546 BFGS: 192 16:10:29 291.929745 7.499857 BFGS: 193 16:10:29 290.827711 7.464287 BFGS: 194 16:10:29 289.731002 7.428833 BFGS: 195 16:10:29 288.639596 7.393496 BFGS: 196 16:10:29 287.553473 7.358274 BFGS: 197 16:10:29 286.472612 7.323167 BFGS: 198 16:10:29 285.396981 7.288434 BFGS: 199 16:10:29 284.326574 7.253832 BFGS: 200 16:10:29 283.261371 7.219342 BFGS: 201 16:10:29 282.201353 7.184964 BFGS: 202 16:10:29 281.146500 7.150698 BFGS: 203 16:10:29 280.096793 7.116543 BFGS: 204 16:10:29 279.052212 7.082497 BFGS: 205 16:10:29 278.012739 7.048561 BFGS: 206 16:10:29 276.978354 7.014735 BFGS: 207 16:10:29 275.949040 6.981017 BFGS: 208 16:10:29 274.924777 6.947407 BFGS: 209 16:10:29 273.905548 6.913904 BFGS: 210 16:10:29 272.891334 6.880508 BFGS: 211 16:10:29 271.882112 6.847260 BFGS: 212 16:10:29 270.877683 6.814193 BFGS: 213 16:10:29 269.877803 6.781219 BFGS: 214 16:10:29 268.882465 6.748338 BFGS: 215 16:10:29 267.891665 6.715549 BFGS: 216 16:10:29 266.905350 6.683490 BFGS: 217 16:10:29 265.923405 6.651542 BFGS: 218 16:10:29 264.945818 6.619681 BFGS: 219 16:10:29 263.972577 6.587907 BFGS: 220 16:10:29 263.003673 6.556218 BFGS: 221 16:10:29 262.039095 6.524615 BFGS: 222 16:10:29 261.078828 6.493233 BFGS: 223 16:10:29 260.122857 6.461949 BFGS: 224 16:10:29 259.171172 6.430755 BFGS: 225 16:10:29 258.223764 6.399651 BFGS: 226 16:10:29 257.280625 6.368691 BFGS: 227 16:10:29 256.341651 6.339022 BFGS: 228 16:10:29 255.406797 6.309639 BFGS: 229 16:10:30 254.476064 6.280338 BFGS: 230 16:10:30 253.549434 6.251121 BFGS: 231 16:10:30 252.626890 6.221985 BFGS: 232 16:10:30 251.708416 6.192931 BFGS: 233 16:10:30 250.793994 6.163956 BFGS: 234 16:10:30 249.883600 6.135516 BFGS: 235 16:10:30 248.977204 6.107602 BFGS: 236 16:10:30 248.074839 6.079761 BFGS: 237 16:10:30 247.176486 6.051994 BFGS: 238 16:10:30 246.282128 6.024301 BFGS: 239 16:10:30 245.391749 5.996682 BFGS: 240 16:10:30 244.505332 5.969138 BFGS: 241 16:10:30 243.622863 5.941668 BFGS: 242 16:10:30 242.744326 5.914273 BFGS: 243 16:10:30 241.869707 5.886952 BFGS: 244 16:10:30 240.998992 5.859707 BFGS: 245 16:10:30 240.132168 5.832536 BFGS: 246 16:10:30 239.269221 5.805440 BFGS: 247 16:10:30 238.410138 5.778420 BFGS: 248 16:10:30 237.554867 5.752147 BFGS: 249 16:10:30 236.703140 5.726513 BFGS: 250 16:10:30 235.854937 5.700967 BFGS: 251 16:10:30 235.010252 5.675506 BFGS: 252 16:10:30 234.169083 5.650130 BFGS: 253 16:10:30 233.331404 5.625063 BFGS: 254 16:10:30 232.497107 5.600105 BFGS: 255 16:10:30 231.666167 5.575495 BFGS: 256 16:10:30 230.838471 5.551266 BFGS: 257 16:10:30 230.013958 5.527102 BFGS: 258 16:10:30 229.192631 5.503004 BFGS: 259 16:10:30 228.374489 5.478972 BFGS: 260 16:10:30 227.559492 5.455861 BFGS: 261 16:10:30 226.747615 5.432867 BFGS: 262 16:10:30 225.938855 5.409928 BFGS: 263 16:10:30 225.133176 5.387743 BFGS: 264 16:10:30 224.330583 5.365788 BFGS: 265 16:10:30 223.531084 5.343888 BFGS: 266 16:10:30 222.734668 5.322044 BFGS: 267 16:10:30 221.941326 5.300257 BFGS: 268 16:10:30 221.151047 5.278527 BFGS: 269 16:10:30 220.363823 5.256854 BFGS: 270 16:10:30 219.579645 5.235239 BFGS: 271 16:10:30 218.798465 5.214446 BFGS: 272 16:10:30 218.020187 5.193766 BFGS: 273 16:10:30 217.244808 5.173148 BFGS: 274 16:10:30 216.472327 5.152591 BFGS: 275 16:10:30 215.702743 5.132095 BFGS: 276 16:10:30 214.936056 5.111660 BFGS: 277 16:10:30 214.172263 5.091285 BFGS: 278 16:10:30 213.411362 5.070969 BFGS: 279 16:10:30 212.653352 5.050713 BFGS: 280 16:10:30 211.898229 5.030516 BFGS: 281 16:10:30 211.145987 5.010638 BFGS: 282 16:10:30 210.396583 4.991488 BFGS: 283 16:10:30 209.650047 4.972390 BFGS: 284 16:10:30 208.906375 4.953345 BFGS: 285 16:10:31 208.165561 4.934353 BFGS: 286 16:10:31 207.427597 4.915413 BFGS: 287 16:10:31 206.692480 4.896528 BFGS: 288 16:10:31 205.960202 4.877695 BFGS: 289 16:10:31 205.230758 4.858916 BFGS: 290 16:10:31 204.504141 4.840190 BFGS: 291 16:10:31 203.780347 4.821517 BFGS: 292 16:10:31 203.059367 4.802898 BFGS: 293 16:10:31 202.341198 4.784331 BFGS: 294 16:10:31 201.625832 4.765818 BFGS: 295 16:10:31 200.913262 4.747399 BFGS: 296 16:10:31 200.203436 4.729217 BFGS: 297 16:10:31 199.496278 4.711296 BFGS: 298 16:10:31 198.791759 4.693707 BFGS: 299 16:10:31 198.089882 4.676170 BFGS: 300 16:10:31 197.390643 4.658687 BFGS: 301 16:10:31 196.694036 4.641255 BFGS: 302 16:10:31 196.000056 4.623875 BFGS: 303 16:10:31 195.308700 4.606546 BFGS: 304 16:10:31 194.619961 4.589268 BFGS: 305 16:10:31 193.933834 4.572040 BFGS: 306 16:10:31 193.250313 4.554862 BFGS: 307 16:10:31 192.569394 4.537735 BFGS: 308 16:10:31 191.891070 4.520657 BFGS: 309 16:10:31 191.215336 4.503628 BFGS: 310 16:10:31 190.542186 4.486648 BFGS: 311 16:10:31 189.871613 4.469716 BFGS: 312 16:10:31 189.203612 4.452833 BFGS: 313 16:10:31 188.538178 4.435998 BFGS: 314 16:10:31 187.875300 4.419223 BFGS: 315 16:10:31 187.214881 4.402895 BFGS: 316 16:10:31 186.556776 4.387083 BFGS: 317 16:10:31 185.900988 4.371319 BFGS: 318 16:10:32 185.247512 4.355601 BFGS: 319 16:10:32 184.596345 4.339929 BFGS: 320 16:10:32 183.947481 4.324302 BFGS: 321 16:10:32 183.300901 4.309051 BFGS: 322 16:10:32 182.656604 4.293945 BFGS: 323 16:10:32 182.014594 4.278881 BFGS: 324 16:10:32 181.374864 4.263858 BFGS: 325 16:10:32 180.737407 4.248878 BFGS: 326 16:10:32 180.102216 4.233939 BFGS: 327 16:10:32 179.469285 4.219042 BFGS: 328 16:10:32 178.838578 4.204875 BFGS: 329 16:10:32 178.210074 4.190908 BFGS: 330 16:10:32 177.583774 4.176980 BFGS: 331 16:10:32 176.959670 4.163091 BFGS: 332 16:10:32 176.337755 4.149240 BFGS: 333 16:10:32 175.718022 4.135429 BFGS: 334 16:10:32 175.100464 4.121656 BFGS: 335 16:10:32 174.485074 4.107923 BFGS: 336 16:10:32 173.871844 4.094228 BFGS: 337 16:10:32 173.260768 4.080572 BFGS: 338 16:10:32 172.651839 4.066955 BFGS: 339 16:10:32 172.045049 4.053376 BFGS: 340 16:10:32 171.440393 4.039836 BFGS: 341 16:10:32 170.837863 4.026335 BFGS: 342 16:10:32 170.237453 4.012872 BFGS: 343 16:10:32 169.639157 3.999448 BFGS: 344 16:10:32 169.042967 3.986062 BFGS: 345 16:10:32 168.448869 3.972876 BFGS: 346 16:10:32 167.856867 3.959770 BFGS: 347 16:10:32 167.266959 3.946719 BFGS: 348 16:10:32 166.679120 3.933786 BFGS: 349 16:10:32 166.093357 3.920896 BFGS: 350 16:10:32 165.509657 3.908050 BFGS: 351 16:10:32 164.928011 3.895246 BFGS: 352 16:10:33 164.348406 3.882485 BFGS: 353 16:10:33 163.770832 3.869764 BFGS: 354 16:10:33 163.195279 3.857085 BFGS: 355 16:10:33 162.621735 3.844445 BFGS: 356 16:10:33 162.050192 3.831846 BFGS: 357 16:10:33 161.480638 3.819285 BFGS: 358 16:10:33 160.913066 3.806764 BFGS: 359 16:10:33 160.347464 3.794281 BFGS: 360 16:10:33 159.783824 3.781836 BFGS: 361 16:10:33 159.222137 3.769429 BFGS: 362 16:10:33 158.662394 3.757059 BFGS: 363 16:10:33 158.104586 3.744726 BFGS: 364 16:10:33 157.548705 3.732431 BFGS: 365 16:10:33 156.994742 3.720172 BFGS: 366 16:10:33 156.442690 3.707949 BFGS: 367 16:10:33 155.892539 3.695762 BFGS: 368 16:10:33 155.344282 3.683612 BFGS: 369 16:10:33 154.797912 3.671497 BFGS: 370 16:10:33 154.253420 3.659417 BFGS: 371 16:10:33 153.710799 3.647373 BFGS: 372 16:10:33 153.170041 3.635364 BFGS: 373 16:10:33 152.631139 3.623390 BFGS: 374 16:10:33 152.094087 3.611450 BFGS: 375 16:10:33 151.558875 3.599545 BFGS: 376 16:10:33 151.025499 3.587674 BFGS: 377 16:10:33 150.493950 3.575837 BFGS: 378 16:10:33 149.964222 3.564035 BFGS: 379 16:10:33 149.436308 3.552266 BFGS: 380 16:10:33 148.910202 3.540531 BFGS: 381 16:10:33 148.385896 3.528829 BFGS: 382 16:10:33 147.863385 3.517161 BFGS: 383 16:10:33 147.342662 3.505525 BFGS: 384 16:10:33 146.823720 3.493923 BFGS: 385 16:10:33 146.306554 3.482354 BFGS: 386 16:10:33 145.791156 3.470817 BFGS: 387 16:10:33 145.277522 3.459313 BFGS: 388 16:10:33 144.765645 3.447842 BFGS: 389 16:10:33 144.255518 3.436402 BFGS: 390 16:10:33 143.747137 3.424995 BFGS: 391 16:10:33 143.240495 3.413620 BFGS: 392 16:10:33 142.735586 3.402277 BFGS: 393 16:10:33 142.232405 3.390965 BFGS: 394 16:10:33 141.730945 3.379685 BFGS: 395 16:10:33 141.231202 3.368437 BFGS: 396 16:10:33 140.733170 3.357219 BFGS: 397 16:10:33 140.236842 3.346033 BFGS: 398 16:10:33 139.742215 3.334878 BFGS: 399 16:10:33 139.249281 3.323754 BFGS: 400 16:10:33 138.758037 3.312660 BFGS: 401 16:10:33 138.268476 3.301598 BFGS: 402 16:10:33 137.780593 3.290565 BFGS: 403 16:10:33 137.294384 3.279564 BFGS: 404 16:10:33 136.809842 3.268592 BFGS: 405 16:10:33 136.326962 3.257650 BFGS: 406 16:10:33 135.845741 3.246739 BFGS: 407 16:10:33 135.366171 3.235857 BFGS: 408 16:10:33 134.888249 3.225005 BFGS: 409 16:10:33 134.411970 3.214183 BFGS: 410 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36.019292 0.778955 BFGS: 802 16:10:37 35.900646 0.777214 BFGS: 803 16:10:37 35.782259 0.775478 BFGS: 804 16:10:37 35.664132 0.773747 BFGS: 805 16:10:37 35.546262 0.772021 BFGS: 806 16:10:37 35.428651 0.770300 BFGS: 807 16:10:37 35.311297 0.768583 BFGS: 808 16:10:37 35.194199 0.766871 BFGS: 809 16:10:37 35.077358 0.765163 BFGS: 810 16:10:37 34.960772 0.763460 BFGS: 811 16:10:37 34.844441 0.761761 BFGS: 812 16:10:37 34.728365 0.760066 BFGS: 813 16:10:37 34.612543 0.758376 BFGS: 814 16:10:37 34.496974 0.756690 BFGS: 815 16:10:37 34.381659 0.755008 BFGS: 816 16:10:37 34.266596 0.753330 BFGS: 817 16:10:37 34.151785 0.751656 BFGS: 818 16:10:37 34.037226 0.749986 BFGS: 819 16:10:37 33.922918 0.748320 BFGS: 820 16:10:37 33.808861 0.746657 BFGS: 821 16:10:37 33.695053 0.744999 BFGS: 822 16:10:37 33.581496 0.743345 BFGS: 823 16:10:37 33.468187 0.741694 BFGS: 824 16:10:37 33.355128 0.740047 BFGS: 825 16:10:37 33.242316 0.738404 BFGS: 826 16:10:37 33.129753 0.736765 BFGS: 827 16:10:37 33.017436 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24.889899 0.614663 BFGS: 907 16:10:38 24.796049 0.613211 BFGS: 908 16:10:38 24.702416 0.611760 BFGS: 909 16:10:38 24.608999 0.610310 BFGS: 910 16:10:38 24.515800 0.608861 BFGS: 911 16:10:38 24.422817 0.607412 BFGS: 912 16:10:38 24.330050 0.605965 BFGS: 913 16:10:38 24.237499 0.604517 BFGS: 914 16:10:38 24.145164 0.603070 BFGS: 915 16:10:38 24.053044 0.601624 BFGS: 916 16:10:38 23.961140 0.600178 BFGS: 917 16:10:38 23.869451 0.598733 BFGS: 918 16:10:38 23.777976 0.597288 BFGS: 919 16:10:38 23.686717 0.595843 BFGS: 920 16:10:38 23.595671 0.594399 BFGS: 921 16:10:38 23.504841 0.592955 BFGS: 922 16:10:38 23.414224 0.591511 BFGS: 923 16:10:38 23.323821 0.590067 BFGS: 924 16:10:38 23.233632 0.588624 BFGS: 925 16:10:39 23.143657 0.587180 BFGS: 926 16:10:39 23.053895 0.585737 BFGS: 927 16:10:39 22.964347 0.584293 BFGS: 928 16:10:39 22.875011 0.582850 BFGS: 929 16:10:39 22.785889 0.581406 BFGS: 930 16:10:39 22.696979 0.579962 BFGS: 931 16:10:39 22.608282 0.578518 BFGS: 932 16:10:39 22.519798 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0.762870 0.093873 BFGS: 1455 16:10:44 0.751957 0.093073 BFGS: 1456 16:10:44 0.741125 0.092273 BFGS: 1457 16:10:44 0.730373 0.091475 BFGS: 1458 16:10:44 0.719702 0.090677 BFGS: 1459 16:10:44 0.709111 0.089881 BFGS: 1460 16:10:44 0.698601 0.089085 BFGS: 1461 16:10:44 0.688171 0.088291 BFGS: 1462 16:10:44 0.677822 0.087497 BFGS: 1463 16:10:44 0.667553 0.086704 BFGS: 1464 16:10:44 0.657364 0.085912 BFGS: 1465 16:10:44 0.647255 0.085121 BFGS: 1466 16:10:44 0.637227 0.084332 BFGS: 1467 16:10:44 0.627279 0.083543 BFGS: 1468 16:10:44 0.617410 0.082755 BFGS: 1469 16:10:44 0.607622 0.081968 BFGS: 1470 16:10:44 0.597914 0.081182 BFGS: 1471 16:10:44 0.588286 0.080397 BFGS: 1472 16:10:44 0.578738 0.079614 BFGS: 1473 16:10:44 0.569269 0.078831 BFGS: 1474 16:10:44 0.559881 0.078049 BFGS: 1475 16:10:44 0.550572 0.077268 BFGS: 1476 16:10:44 0.541343 0.076488 BFGS: 1477 16:10:44 0.532193 0.075710 BFGS: 1478 16:10:44 0.523125 0.074932 BFGS: 1479 16:10:44 0.514183 0.074156 BFGS: 1480 16:10:44 0.505377 0.073381 BFGS: 1481 16:10:44 0.496705 0.072608 BFGS: 1482 16:10:44 0.488162 0.071837 BFGS: 1483 16:10:44 0.479744 0.071067 BFGS: 1484 16:10:44 0.471448 0.070300 BFGS: 1485 16:10:44 0.463270 0.069533 BFGS: 1486 16:10:44 0.455207 0.068769 BFGS: 1487 16:10:44 0.447256 0.068006 BFGS: 1488 16:10:44 0.439414 0.067245 BFGS: 1489 16:10:44 0.431676 0.066486 BFGS: 1490 16:10:44 0.424041 0.065728 BFGS: 1491 16:10:44 0.416506 0.064972 BFGS: 1492 16:10:44 0.409068 0.064218 BFGS: 1493 16:10:44 0.401724 0.064157 BFGS: 1494 16:10:44 0.394472 0.067679 BFGS: 1495 16:10:44 0.387310 0.071115 BFGS: 1496 16:10:44 0.380234 0.074466 BFGS: 1497 16:10:44 0.373244 0.077732 BFGS: 1498 16:10:44 0.366337 0.080913 BFGS: 1499 16:10:44 0.359511 0.084009 BFGS: 1500 16:10:44 0.352764 0.087021 BFGS: 1501 16:10:44 0.346094 0.089948 BFGS: 1502 16:10:44 0.339500 0.092790 BFGS: 1503 16:10:44 0.332980 0.095549 BFGS: 1504 16:10:44 0.326532 0.098224 BFGS: 1505 16:10:44 0.320155 0.100816 BFGS: 1506 16:10:44 0.313848 0.103324 BFGS: 1507 16:10:44 0.307609 0.105750 BFGS: 1508 16:10:44 0.301438 0.108093 BFGS: 1509 16:10:44 0.295332 0.110353 BFGS: 1510 16:10:44 0.289292 0.112532 BFGS: 1511 16:10:44 0.283315 0.114629 BFGS: 1512 16:10:44 0.277401 0.116645 BFGS: 1513 16:10:44 0.271549 0.118580 BFGS: 1514 16:10:44 0.265759 0.120435 BFGS: 1515 16:10:44 0.260029 0.122210 BFGS: 1516 16:10:44 0.254358 0.123905 BFGS: 1517 16:10:44 0.248748 0.125521 BFGS: 1518 16:10:44 0.243195 0.127058 BFGS: 1519 16:10:44 0.237701 0.128517 BFGS: 1520 16:10:44 0.232264 0.129897 BFGS: 1521 16:10:44 0.226885 0.131201 BFGS: 1522 16:10:44 0.221562 0.132426 BFGS: 1523 16:10:44 0.216296 0.133576 BFGS: 1524 16:10:45 0.211086 0.134649 BFGS: 1525 16:10:45 0.205932 0.135645 BFGS: 1526 16:10:45 0.200833 0.136567 BFGS: 1527 16:10:45 0.195791 0.137413 BFGS: 1528 16:10:45 0.190803 0.138185 BFGS: 1529 16:10:45 0.185871 0.138883 BFGS: 1530 16:10:45 0.180995 0.139507 BFGS: 1531 16:10:45 0.176174 0.140057 BFGS: 1532 16:10:45 0.171408 0.140535 BFGS: 1533 16:10:45 0.166697 0.140940 BFGS: 1534 16:10:45 0.162042 0.141273 BFGS: 1535 16:10:45 0.157442 0.141534 BFGS: 1536 16:10:45 0.152898 0.141723 BFGS: 1537 16:10:45 0.148410 0.141842 BFGS: 1538 16:10:45 0.143979 0.141890 BFGS: 1539 16:10:45 0.139603 0.141868 BFGS: 1540 16:10:45 0.135284 0.141776 BFGS: 1541 16:10:45 0.131022 0.141614 BFGS: 1542 16:10:45 0.126817 0.141383 BFGS: 1543 16:10:45 0.122670 0.141083 BFGS: 1544 16:10:45 0.118580 0.140714 BFGS: 1545 16:10:45 0.114549 0.140277 BFGS: 1546 16:10:45 0.110576 0.139772 BFGS: 1547 16:10:45 0.106662 0.139199 BFGS: 1548 16:10:45 0.102808 0.138559 BFGS: 1549 16:10:45 0.099014 0.137851 BFGS: 1550 16:10:45 0.095280 0.137076 BFGS: 1551 16:10:45 0.091607 0.136234 BFGS: 1552 16:10:45 0.087995 0.135325 BFGS: 1553 16:10:45 0.084445 0.134349 BFGS: 1554 16:10:45 0.080957 0.133307 BFGS: 1555 16:10:45 0.077533 0.132198 BFGS: 1556 16:10:45 0.074172 0.131022 BFGS: 1557 16:10:45 0.070875 0.129780 BFGS: 1558 16:10:45 0.067643 0.128472 BFGS: 1559 16:10:45 0.064476 0.127096 BFGS: 1560 16:10:45 0.061376 0.125654 BFGS: 1561 16:10:45 0.058342 0.124145 BFGS: 1562 16:10:45 0.055375 0.122569 BFGS: 1563 16:10:45 0.052476 0.120925 BFGS: 1564 16:10:45 0.049646 0.119213 BFGS: 1565 16:10:45 0.046886 0.117433 BFGS: 1566 16:10:45 0.044196 0.115584 BFGS: 1567 16:10:45 0.041576 0.113666 BFGS: 1568 16:10:45 0.039029 0.111678 BFGS: 1569 16:10:45 0.036554 0.109619 BFGS: 1570 16:10:45 0.034152 0.107488 BFGS: 1571 16:10:45 0.031824 0.105285 BFGS: 1572 16:10:45 0.029572 0.103008 BFGS: 1573 16:10:45 0.027395 0.100655 BFGS: 1574 16:10:45 0.025296 0.098226 BFGS: 1575 16:10:45 0.023274 0.095718 BFGS: 1576 16:10:45 0.021331 0.093130 BFGS: 1577 16:10:45 0.019467 0.090459 BFGS: 1578 16:10:45 0.017685 0.087702 BFGS: 1579 16:10:45 0.015984 0.084857 BFGS: 1580 16:10:45 0.014366 0.081919 BFGS: 1581 16:10:45 0.012833 0.078886 BFGS: 1582 16:10:45 0.011385 0.075750 BFGS: 1583 16:10:45 0.010024 0.072508 BFGS: 1584 16:10:45 0.008751 0.069151 BFGS: 1585 16:10:45 0.007567 0.065671 BFGS: 1586 16:10:45 0.006474 0.062057 BFGS: 1587 16:10:45 0.005470 0.058299 BFGS: 1588 16:10:45 0.004556 0.054406 BFGS: 1589 16:10:45 0.003735 0.050363 BFGS: 1590 16:10:45 0.003009 0.046144 BFGS: 1591 16:10:45 0.002378 0.041718 BFGS: 1592 16:10:45 0.001831 0.037070 BFGS: 1593 16:10:45 0.001360 0.032297 BFGS: 1594 16:10:45 0.000970 0.027433 BFGS: 1595 16:10:45 0.000651 0.022451 BFGS: 1596 16:10:45 0.000395 0.017468 BFGS: 1597 16:10:45 0.000203 0.012504 BFGS: 1598 16:10:45 0.000074 0.007559 BFGS: 1599 16:10:45 0.000009 0.002632 BFGS: 1600 16:10:45 0.000000 0.000007 BFGS: 1601 16:10:45 0.000000 0.000000 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