element(s): ['C'] AFLOW prototype label: A_hP8_194_ef Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5188', '3.2978799', '0.092975226', '0.65554043'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.09297523] [0.33333333 0.66666667 0.65554043]] spacegroup = 194 cell = [[2.5188, 0, 0], [-1.2594, 2.1813447870522, 0], [0, 0, 8.3067]] ========================================= Step Time Energy fmax BFGS: 0 15:48:37 1057.093894 208.978516 BFGS: 1 15:48:37 1026.548604 200.157209 BFGS: 2 15:48:37 1004.552065 198.849085 BFGS: 3 15:48:37 976.391105 190.093046 BFGS: 4 15:48:37 952.493457 186.548878 BFGS: 5 15:48:37 926.154141 178.444554 BFGS: 6 15:48:37 901.601426 172.050552 BFGS: 7 15:48:37 878.653551 166.089104 BFGS: 8 15:48:37 857.375784 160.568628 BFGS: 9 15:48:37 837.823499 155.506998 BFGS: 10 15:48:38 820.077363 150.903533 BFGS: 11 15:48:38 804.144864 146.747987 BFGS: 12 15:48:38 789.961316 143.027206 BFGS: 13 15:48:38 777.464558 139.720359 BFGS: 14 15:48:38 766.529965 136.788868 BFGS: 15 15:48:38 756.959670 134.184928 BFGS: 16 15:48:38 748.559188 131.861631 BFGS: 17 15:48:38 741.127479 129.773559 BFGS: 18 15:48:38 734.478566 127.876250 BFGS: 19 15:48:38 728.452826 126.133176 BFGS: 20 15:48:38 722.918348 124.515789 BFGS: 21 15:48:38 717.769504 123.044604 BFGS: 22 15:48:38 712.923905 122.430757 BFGS: 23 15:48:38 708.318404 121.830088 BFGS: 24 15:48:38 703.904998 121.229032 BFGS: 25 15:48:38 699.646938 120.634647 BFGS: 26 15:48:38 695.518411 120.075597 BFGS: 27 15:48:38 691.504920 119.502837 BFGS: 28 15:48:38 687.585602 118.906831 BFGS: 29 15:48:38 683.745253 118.285214 BFGS: 30 15:48:38 679.971733 117.636538 BFGS: 31 15:48:38 676.255201 116.960171 BFGS: 32 15:48:38 672.587500 116.255997 BFGS: 33 15:48:38 668.961697 115.528626 BFGS: 34 15:48:38 665.371800 114.776447 BFGS: 35 15:48:38 661.813048 113.997691 BFGS: 36 15:48:38 658.281015 113.193464 BFGS: 37 15:48:38 654.771573 112.364458 BFGS: 38 15:48:38 651.281033 111.514651 BFGS: 39 15:48:38 647.805959 110.648802 BFGS: 40 15:48:38 644.343548 109.762813 BFGS: 41 15:48:38 640.890520 108.870021 BFGS: 42 15:48:38 637.444599 107.955193 BFGS: 43 15:48:38 634.004068 107.050989 BFGS: 44 15:48:38 630.574876 106.143367 BFGS: 45 15:48:38 627.146375 105.212300 BFGS: 46 15:48:38 623.721219 104.268975 BFGS: 47 15:48:38 620.294610 103.308062 BFGS: 48 15:48:38 616.866511 102.334141 BFGS: 49 15:48:38 613.434064 101.345650 BFGS: 50 15:48:38 609.996408 100.344905 BFGS: 51 15:48:38 606.551521 99.332083 BFGS: 52 15:48:38 603.098122 98.317324 BFGS: 53 15:48:38 599.634824 97.290818 BFGS: 54 15:48:38 596.161599 96.255552 BFGS: 55 15:48:38 592.676431 95.210725 BFGS: 56 15:48:38 589.178847 94.158138 BFGS: 57 15:48:38 585.667390 93.097961 BFGS: 58 15:48:38 582.141167 92.046477 BFGS: 59 15:48:38 578.603555 90.999803 BFGS: 60 15:48:38 575.051264 89.947036 BFGS: 61 15:48:38 571.484462 88.890176 BFGS: 62 15:48:38 567.901870 88.202642 BFGS: 63 15:48:38 564.303426 87.566035 BFGS: 64 15:48:38 560.688302 86.929650 BFGS: 65 15:48:38 557.056377 86.292900 BFGS: 66 15:48:38 553.407131 85.656688 BFGS: 67 15:48:38 549.740388 85.024750 BFGS: 68 15:48:38 546.057317 84.391372 BFGS: 69 15:48:38 542.356907 83.756747 BFGS: 70 15:48:38 538.639854 83.120219 BFGS: 71 15:48:38 534.905762 82.481759 BFGS: 72 15:48:39 531.154596 81.841553 BFGS: 73 15:48:39 527.395822 81.196787 BFGS: 74 15:48:39 523.619362 80.551966 BFGS: 75 15:48:39 519.832288 79.903980 BFGS: 76 15:48:39 516.030570 79.254498 BFGS: 77 15:48:39 512.217529 78.602231 BFGS: 78 15:48:39 508.391878 77.947744 BFGS: 79 15:48:39 504.555327 77.290519 BFGS: 80 15:48:39 500.707802 76.632812 BFGS: 81 15:48:39 496.850464 75.978073 BFGS: 82 15:48:39 492.986264 75.320715 BFGS: 83 15:48:39 489.114283 74.661243 BFGS: 84 15:48:39 485.236298 73.999376 BFGS: 85 15:48:39 481.352677 73.335269 BFGS: 86 15:48:39 477.464576 72.671173 BFGS: 87 15:48:39 473.571472 72.010100 BFGS: 88 15:48:39 469.673584 71.347319 BFGS: 89 15:48:39 465.774382 70.682314 BFGS: 90 15:48:39 461.873775 70.015428 BFGS: 91 15:48:39 457.973311 69.346652 BFGS: 92 15:48:39 454.073851 68.676140 BFGS: 93 15:48:39 450.176567 68.003992 BFGS: 94 15:48:39 446.282524 67.330344 BFGS: 95 15:48:39 442.392840 66.655331 BFGS: 96 15:48:39 438.508624 65.979096 BFGS: 97 15:48:39 434.630992 65.301790 BFGS: 98 15:48:39 430.761059 64.623568 BFGS: 99 15:48:39 426.899899 63.947581 BFGS: 100 15:48:39 423.048287 63.282041 BFGS: 101 15:48:39 419.207009 62.622954 BFGS: 102 15:48:39 415.375993 61.963933 BFGS: 103 15:48:39 411.557084 61.305041 BFGS: 104 15:48:39 407.751116 60.646456 BFGS: 105 15:48:39 403.959102 59.988949 BFGS: 106 15:48:39 400.182469 59.334503 BFGS: 107 15:48:39 396.426153 58.682835 BFGS: 108 15:48:39 392.689176 58.036337 BFGS: 109 15:48:39 388.973648 57.391707 BFGS: 110 15:48:39 385.278844 56.749173 BFGS: 111 15:48:39 381.605700 56.108857 BFGS: 112 15:48:39 377.954952 55.470890 BFGS: 113 15:48:39 374.327327 54.835395 BFGS: 114 15:48:39 370.723515 54.203517 BFGS: 115 15:48:39 367.144496 53.577978 BFGS: 116 15:48:39 363.592352 52.955295 BFGS: 117 15:48:39 360.065964 52.335663 BFGS: 118 15:48:39 356.565375 51.734917 BFGS: 119 15:48:39 353.088330 51.144578 BFGS: 120 15:48:39 349.635045 50.557595 BFGS: 121 15:48:39 346.207521 49.973999 BFGS: 122 15:48:39 342.806293 49.393859 BFGS: 123 15:48:39 339.431789 48.817242 BFGS: 124 15:48:39 336.084352 48.244213 BFGS: 125 15:48:39 332.764986 47.674930 BFGS: 126 15:48:39 329.474107 47.109499 BFGS: 127 15:48:39 326.211846 46.547968 BFGS: 128 15:48:39 322.978459 45.990381 BFGS: 129 15:48:39 319.774202 45.436779 BFGS: 130 15:48:39 316.599309 44.888060 BFGS: 131 15:48:39 313.453689 44.349114 BFGS: 132 15:48:39 310.336577 43.818687 BFGS: 133 15:48:39 307.247855 43.292218 BFGS: 134 15:48:39 304.188057 42.769737 BFGS: 135 15:48:39 301.157418 42.251266 BFGS: 136 15:48:39 298.156094 41.736824 BFGS: 137 15:48:39 295.183853 41.231717 BFGS: 138 15:48:39 292.237297 40.731611 BFGS: 139 15:48:39 289.318661 40.255740 BFGS: 140 15:48:39 286.427515 39.793598 BFGS: 141 15:48:39 283.561770 39.335211 BFGS: 142 15:48:39 280.722229 38.880589 BFGS: 143 15:48:39 277.909178 38.429735 BFGS: 144 15:48:39 275.122736 37.982648 BFGS: 145 15:48:39 272.362960 37.539324 BFGS: 146 15:48:39 269.629880 37.099758 BFGS: 147 15:48:39 266.923508 36.663942 BFGS: 148 15:48:39 264.243847 36.231867 BFGS: 149 15:48:39 261.590745 35.812729 BFGS: 150 15:48:39 258.962964 35.401044 BFGS: 151 15:48:39 256.360209 34.992842 BFGS: 152 15:48:39 253.782539 34.588114 BFGS: 153 15:48:39 251.229959 34.186847 BFGS: 154 15:48:39 248.702453 33.789027 BFGS: 155 15:48:39 246.199990 33.394639 BFGS: 156 15:48:39 243.722531 33.003665 BFGS: 157 15:48:39 241.269986 32.617422 BFGS: 158 15:48:39 238.843259 32.236415 BFGS: 159 15:48:39 236.443358 31.858961 BFGS: 160 15:48:39 234.069142 31.490226 BFGS: 161 15:48:39 231.719175 31.132135 BFGS: 162 15:48:39 229.392247 30.785627 BFGS: 163 15:48:39 227.087252 30.443898 BFGS: 164 15:48:39 224.803103 30.105300 BFGS: 165 15:48:39 222.540743 29.769850 BFGS: 166 15:48:39 220.300594 29.437543 BFGS: 167 15:48:39 218.082813 29.108362 BFGS: 168 15:48:39 215.887426 28.782288 BFGS: 169 15:48:39 213.714389 28.459296 BFGS: 170 15:48:39 211.563620 28.139359 BFGS: 171 15:48:39 209.435020 27.822452 BFGS: 172 15:48:39 207.328475 27.508545 BFGS: 173 15:48:39 205.243868 27.197611 BFGS: 174 15:48:40 203.181073 26.889622 BFGS: 175 15:48:40 201.139964 26.584549 BFGS: 176 15:48:40 199.120412 26.282364 BFGS: 177 15:48:40 197.122284 25.983037 BFGS: 178 15:48:40 195.145448 25.686541 BFGS: 179 15:48:40 193.189770 25.392847 BFGS: 180 15:48:40 191.255114 25.101926 BFGS: 181 15:48:40 189.341343 24.813750 BFGS: 182 15:48:40 187.448319 24.528289 BFGS: 183 15:48:40 185.575898 24.246882 BFGS: 184 15:48:40 183.723681 23.973014 BFGS: 185 15:48:40 181.891256 23.701691 BFGS: 186 15:48:40 180.078461 23.433157 BFGS: 187 15:48:40 178.285401 23.167810 BFGS: 188 15:48:40 176.512734 22.905051 BFGS: 189 15:48:40 174.759961 22.644825 BFGS: 190 15:48:40 173.026713 22.387087 BFGS: 191 15:48:40 171.312707 22.131799 BFGS: 192 15:48:40 169.617688 21.879072 BFGS: 193 15:48:40 167.940847 21.629033 BFGS: 194 15:48:40 166.281405 21.381320 BFGS: 195 15:48:40 164.639611 21.136588 BFGS: 196 15:48:40 163.016542 20.895051 BFGS: 197 15:48:40 161.413248 20.656072 BFGS: 198 15:48:40 159.829108 20.419583 BFGS: 199 15:48:40 158.263650 20.185526 BFGS: 200 15:48:40 156.716504 19.953855 BFGS: 201 15:48:40 155.187367 19.724526 BFGS: 202 15:48:40 153.675981 19.497503 BFGS: 203 15:48:40 152.182119 19.272749 BFGS: 204 15:48:40 150.705576 19.050233 BFGS: 205 15:48:40 149.246162 18.829922 BFGS: 206 15:48:40 147.803696 18.611787 BFGS: 207 15:48:40 146.378007 18.395798 BFGS: 208 15:48:40 144.968928 18.181927 BFGS: 209 15:48:40 143.576297 17.970146 BFGS: 210 15:48:40 142.199957 17.760428 BFGS: 211 15:48:40 140.839751 17.552746 BFGS: 212 15:48:40 139.495527 17.347074 BFGS: 213 15:48:40 138.167134 17.143385 BFGS: 214 15:48:40 136.854423 16.941655 BFGS: 215 15:48:40 135.557246 16.741858 BFGS: 216 15:48:40 134.275458 16.543970 BFGS: 217 15:48:40 133.008915 16.347966 BFGS: 218 15:48:40 131.757475 16.153822 BFGS: 219 15:48:40 130.520997 15.961514 BFGS: 220 15:48:40 129.299341 15.771020 BFGS: 221 15:48:40 128.092320 15.582484 BFGS: 222 15:48:40 126.900428 15.395898 BFGS: 223 15:48:40 125.723693 15.211194 BFGS: 224 15:48:40 124.561784 15.028337 BFGS: 225 15:48:40 123.414141 14.857814 BFGS: 226 15:48:40 122.280266 14.688959 BFGS: 227 15:48:40 121.159883 14.521733 BFGS: 228 15:48:40 120.052733 14.358163 BFGS: 229 15:48:40 118.958089 14.200086 BFGS: 230 15:48:40 117.874999 14.046683 BFGS: 231 15:48:40 116.802907 13.894577 BFGS: 232 15:48:40 115.741886 13.743772 BFGS: 233 15:48:40 114.692280 13.594300 BFGS: 234 15:48:40 113.654037 13.446148 BFGS: 235 15:48:40 112.626885 13.304324 BFGS: 236 15:48:40 111.610470 13.164750 BFGS: 237 15:48:40 110.604462 13.032127 BFGS: 238 15:48:40 109.608547 12.901033 BFGS: 239 15:48:40 108.622661 12.771131 BFGS: 240 15:48:40 107.646731 12.642406 BFGS: 241 15:48:40 106.680678 12.514847 BFGS: 242 15:48:40 105.724423 12.388437 BFGS: 243 15:48:40 104.777885 12.263164 BFGS: 244 15:48:40 103.840980 12.139014 BFGS: 245 15:48:40 102.913625 12.015974 BFGS: 246 15:48:40 101.995738 11.894029 BFGS: 247 15:48:40 101.087233 11.773167 BFGS: 248 15:48:40 100.188028 11.653374 BFGS: 249 15:48:40 99.298039 11.534637 BFGS: 250 15:48:41 98.417185 11.416943 BFGS: 251 15:48:41 97.545383 11.300280 BFGS: 252 15:48:41 96.682551 11.184634 BFGS: 253 15:48:41 95.828609 11.069994 BFGS: 254 15:48:41 94.983478 10.956347 BFGS: 255 15:48:41 94.147078 10.843681 BFGS: 256 15:48:41 93.319330 10.731984 BFGS: 257 15:48:41 92.500159 10.621245 BFGS: 258 15:48:41 91.689486 10.511452 BFGS: 259 15:48:41 90.887237 10.402594 BFGS: 260 15:48:41 90.093336 10.294659 BFGS: 261 15:48:41 89.307710 10.187637 BFGS: 262 15:48:41 88.530285 10.081516 BFGS: 263 15:48:41 87.760988 9.976287 BFGS: 264 15:48:41 86.999749 9.871937 BFGS: 265 15:48:41 86.246497 9.768458 BFGS: 266 15:48:41 85.501161 9.665838 BFGS: 267 15:48:41 84.763571 9.570502 BFGS: 268 15:48:41 84.033017 9.478826 BFGS: 269 15:48:41 83.309305 9.387861 BFGS: 270 15:48:41 82.592422 9.297602 BFGS: 271 15:48:41 81.882349 9.208043 BFGS: 272 15:48:41 81.179061 9.119180 BFGS: 273 15:48:41 80.482527 9.031007 BFGS: 274 15:48:41 79.792715 8.943516 BFGS: 275 15:48:41 79.109586 8.856703 BFGS: 276 15:48:41 78.433102 8.770561 BFGS: 277 15:48:41 77.763221 8.685082 BFGS: 278 15:48:41 77.099901 8.600261 BFGS: 279 15:48:41 76.443098 8.516091 BFGS: 280 15:48:41 75.792768 8.432566 BFGS: 281 15:48:41 75.148864 8.349678 BFGS: 282 15:48:41 74.511343 8.267421 BFGS: 283 15:48:41 73.880157 8.185790 BFGS: 284 15:48:41 73.255261 8.104776 BFGS: 285 15:48:41 72.636609 8.024375 BFGS: 286 15:48:41 72.024156 7.944579 BFGS: 287 15:48:41 71.417855 7.865382 BFGS: 288 15:48:41 70.817636 7.788549 BFGS: 289 15:48:41 70.223107 7.714705 BFGS: 290 15:48:41 69.633828 7.644529 BFGS: 291 15:48:41 69.049304 7.576253 BFGS: 292 15:48:41 68.469582 7.508513 BFGS: 293 15:48:41 67.894572 7.442961 BFGS: 294 15:48:41 67.324269 7.377887 BFGS: 295 15:48:41 66.758686 7.313289 BFGS: 296 15:48:41 66.197829 7.249162 BFGS: 297 15:48:41 65.641698 7.185504 BFGS: 298 15:48:41 65.090287 7.122310 BFGS: 299 15:48:41 64.543588 7.059575 BFGS: 300 15:48:41 64.001586 6.997297 BFGS: 301 15:48:42 63.464267 6.935472 BFGS: 302 15:48:42 62.931609 6.874094 BFGS: 303 15:48:42 62.403594 6.813160 BFGS: 304 15:48:42 61.880198 6.752666 BFGS: 305 15:48:42 61.361396 6.692607 BFGS: 306 15:48:42 60.847165 6.632980 BFGS: 307 15:48:42 60.337477 6.573780 BFGS: 308 15:48:42 59.832305 6.515004 BFGS: 309 15:48:42 59.331623 6.456647 BFGS: 310 15:48:42 58.835402 6.398706 BFGS: 311 15:48:42 58.343614 6.341175 BFGS: 312 15:48:42 57.856230 6.284052 BFGS: 313 15:48:42 57.373222 6.227333 BFGS: 314 15:48:42 56.894560 6.171013 BFGS: 315 15:48:42 56.420216 6.115088 BFGS: 316 15:48:42 55.950161 6.059556 BFGS: 317 15:48:42 55.484366 6.004412 BFGS: 318 15:48:42 55.022803 5.949652 BFGS: 319 15:48:42 54.565442 5.895273 BFGS: 320 15:48:42 54.112255 5.841271 BFGS: 321 15:48:42 53.663214 5.787643 BFGS: 322 15:48:42 53.218291 5.734385 BFGS: 323 15:48:42 52.777457 5.681493 BFGS: 324 15:48:42 52.340684 5.628964 BFGS: 325 15:48:42 51.907946 5.576795 BFGS: 326 15:48:42 51.479214 5.524982 BFGS: 327 15:48:42 51.054462 5.473523 BFGS: 328 15:48:42 50.633662 5.422412 BFGS: 329 15:48:42 50.216787 5.371649 BFGS: 330 15:48:42 49.803811 5.321228 BFGS: 331 15:48:42 49.394708 5.271147 BFGS: 332 15:48:42 48.989452 5.221404 BFGS: 333 15:48:42 48.588015 5.171994 BFGS: 334 15:48:42 48.190374 5.122914 BFGS: 335 15:48:42 47.796502 5.074163 BFGS: 336 15:48:42 47.406374 5.025736 BFGS: 337 15:48:42 47.019965 4.977631 BFGS: 338 15:48:42 46.637250 4.929844 BFGS: 339 15:48:42 46.258206 4.882374 BFGS: 340 15:48:42 45.882806 4.835216 BFGS: 341 15:48:42 45.511028 4.788369 BFGS: 342 15:48:42 45.142847 4.741830 BFGS: 343 15:48:43 44.778239 4.695595 BFGS: 344 15:48:43 44.417095 4.654790 BFGS: 345 15:48:43 44.059018 4.616368 BFGS: 346 15:48:43 43.703929 4.578188 BFGS: 347 15:48:43 43.351823 4.540250 BFGS: 348 15:48:43 43.002691 4.502551 BFGS: 349 15:48:43 42.656526 4.465089 BFGS: 350 15:48:43 42.313318 4.427861 BFGS: 351 15:48:43 41.973056 4.390867 BFGS: 352 15:48:43 41.635729 4.354104 BFGS: 353 15:48:43 41.301325 4.317570 BFGS: 354 15:48:43 40.969831 4.281262 BFGS: 355 15:48:43 40.641233 4.245180 BFGS: 356 15:48:43 40.315519 4.209321 BFGS: 357 15:48:43 39.992675 4.173684 BFGS: 358 15:48:43 39.672685 4.138266 BFGS: 359 15:48:43 39.355498 4.105785 BFGS: 360 15:48:43 39.040950 4.076602 BFGS: 361 15:48:43 38.729085 4.047607 BFGS: 362 15:48:43 38.419858 4.018798 BFGS: 363 15:48:43 38.113227 3.990172 BFGS: 364 15:48:43 37.809153 3.961726 BFGS: 365 15:48:43 37.507601 3.933458 BFGS: 366 15:48:43 37.208539 3.905365 BFGS: 367 15:48:43 36.911936 3.877445 BFGS: 368 15:48:43 36.617765 3.849697 BFGS: 369 15:48:43 36.325999 3.822119 BFGS: 370 15:48:43 36.036591 3.794926 BFGS: 371 15:48:43 35.749413 3.768126 BFGS: 372 15:48:43 35.464453 3.741502 BFGS: 373 15:48:43 35.181589 3.715482 BFGS: 374 15:48:43 34.900781 3.689629 BFGS: 375 15:48:43 34.622005 3.663942 BFGS: 376 15:48:43 34.345236 3.638418 BFGS: 377 15:48:43 34.070453 3.613055 BFGS: 378 15:48:43 33.797636 3.587852 BFGS: 379 15:48:43 33.526764 3.562808 BFGS: 380 15:48:43 33.257820 3.537919 BFGS: 381 15:48:43 32.990786 3.513186 BFGS: 382 15:48:43 32.725644 3.488605 BFGS: 383 15:48:43 32.462379 3.464176 BFGS: 384 15:48:43 32.200975 3.439898 BFGS: 385 15:48:43 31.941417 3.415768 BFGS: 386 15:48:43 31.683691 3.391786 BFGS: 387 15:48:43 31.427783 3.367949 BFGS: 388 15:48:43 31.173678 3.344258 BFGS: 389 15:48:43 30.921365 3.320709 BFGS: 390 15:48:43 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0.129833 BFGS: 738 15:48:48 0.423276 0.128338 BFGS: 739 15:48:48 0.413169 0.126849 BFGS: 740 15:48:48 0.403283 0.125367 BFGS: 741 15:48:48 0.393617 0.123891 BFGS: 742 15:48:48 0.384170 0.122422 BFGS: 743 15:48:48 0.374941 0.120958 BFGS: 744 15:48:48 0.365930 0.119501 BFGS: 745 15:48:48 0.357135 0.118050 BFGS: 746 15:48:48 0.348556 0.116606 BFGS: 747 15:48:48 0.340191 0.115167 BFGS: 748 15:48:48 0.332041 0.113735 BFGS: 749 15:48:48 0.324103 0.112308 BFGS: 750 15:48:48 0.316378 0.110888 BFGS: 751 15:48:48 0.308864 0.109474 BFGS: 752 15:48:48 0.301560 0.108066 BFGS: 753 15:48:48 0.294466 0.106664 BFGS: 754 15:48:48 0.287581 0.105268 BFGS: 755 15:48:48 0.280902 0.103878 BFGS: 756 15:48:48 0.274352 0.102493 BFGS: 757 15:48:48 0.267888 0.101115 BFGS: 758 15:48:48 0.261510 0.099743 BFGS: 759 15:48:48 0.255217 0.098376 BFGS: 760 15:48:48 0.249009 0.097015 BFGS: 761 15:48:48 0.242886 0.095661 BFGS: 762 15:48:48 0.236847 0.094312 BFGS: 763 15:48:48 0.230891 0.092969 BFGS: 764 15:48:48 0.225020 0.091631 BFGS: 765 15:48:48 0.219232 0.090299 BFGS: 766 15:48:48 0.213527 0.088973 BFGS: 767 15:48:48 0.207904 0.087653 BFGS: 768 15:48:48 0.202364 0.086339 BFGS: 769 15:48:48 0.196906 0.085030 BFGS: 770 15:48:48 0.191530 0.083726 BFGS: 771 15:48:49 0.186235 0.082428 BFGS: 772 15:48:49 0.181022 0.081136 BFGS: 773 15:48:49 0.175889 0.079849 BFGS: 774 15:48:49 0.170837 0.078568 BFGS: 775 15:48:49 0.165865 0.077292 BFGS: 776 15:48:49 0.160973 0.076022 BFGS: 777 15:48:49 0.156160 0.074757 BFGS: 778 15:48:49 0.151427 0.073498 BFGS: 779 15:48:49 0.146773 0.072244 BFGS: 780 15:48:49 0.142198 0.070995 BFGS: 781 15:48:49 0.137701 0.069752 BFGS: 782 15:48:49 0.133282 0.068514 BFGS: 783 15:48:49 0.128941 0.067281 BFGS: 784 15:48:49 0.124677 0.066054 BFGS: 785 15:48:49 0.120491 0.064831 BFGS: 786 15:48:49 0.116381 0.063614 BFGS: 787 15:48:49 0.112349 0.062403 BFGS: 788 15:48:49 0.108392 0.061196 BFGS: 789 15:48:49 0.104512 0.059994 BFGS: 790 15:48:49 0.100707 0.058798 BFGS: 791 15:48:49 0.096978 0.057607 BFGS: 792 15:48:49 0.093323 0.056421 BFGS: 793 15:48:49 0.089744 0.055240 BFGS: 794 15:48:49 0.086240 0.054063 BFGS: 795 15:48:49 0.082809 0.052892 BFGS: 796 15:48:49 0.079453 0.051726 BFGS: 797 15:48:49 0.076170 0.050565 BFGS: 798 15:48:49 0.072961 0.049409 BFGS: 799 15:48:49 0.069825 0.048258 BFGS: 800 15:48:49 0.066762 0.047112 BFGS: 801 15:48:49 0.063771 0.045970 BFGS: 802 15:48:49 0.060853 0.044834 BFGS: 803 15:48:49 0.058007 0.043702 BFGS: 804 15:48:49 0.055233 0.042575 BFGS: 805 15:48:49 0.052530 0.041453 BFGS: 806 15:48:49 0.049898 0.040336 BFGS: 807 15:48:49 0.047337 0.039224 BFGS: 808 15:48:49 0.044847 0.038116 BFGS: 809 15:48:49 0.042427 0.037013 BFGS: 810 15:48:49 0.040078 0.035915 BFGS: 811 15:48:49 0.037798 0.034821 BFGS: 812 15:48:49 0.035588 0.033732 BFGS: 813 15:48:49 0.033447 0.032648 BFGS: 814 15:48:49 0.031376 0.031569 BFGS: 815 15:48:49 0.029373 0.030494 BFGS: 816 15:48:49 0.027438 0.029423 BFGS: 817 15:48:49 0.025572 0.028357 BFGS: 818 15:48:49 0.023774 0.027296 BFGS: 819 15:48:49 0.022044 0.026239 BFGS: 820 15:48:49 0.020381 0.025187 BFGS: 821 15:48:49 0.018785 0.024140 BFGS: 822 15:48:49 0.017256 0.023096 BFGS: 823 15:48:49 0.015794 0.022149 BFGS: 824 15:48:49 0.014399 0.021489 BFGS: 825 15:48:49 0.013069 0.020820 BFGS: 826 15:48:49 0.011806 0.020145 BFGS: 827 15:48:49 0.010608 0.019462 BFGS: 828 15:48:49 0.009476 0.018770 BFGS: 829 15:48:49 0.008409 0.018071 BFGS: 830 15:48:49 0.007407 0.017362 BFGS: 831 15:48:49 0.006470 0.016644 BFGS: 832 15:48:49 0.005597 0.015917 BFGS: 833 15:48:49 0.004788 0.015178 BFGS: 834 15:48:49 0.004044 0.014429 BFGS: 835 15:48:49 0.003363 0.013668 BFGS: 836 15:48:49 0.002745 0.012893 BFGS: 837 15:48:49 0.002191 0.012103 BFGS: 838 15:48:49 0.001700 0.011298 BFGS: 839 15:48:49 0.001272 0.010474 BFGS: 840 15:48:49 0.000906 0.009628 BFGS: 841 15:48:49 0.000603 0.008757 BFGS: 842 15:48:49 0.000362 0.007856 BFGS: 843 15:48:49 0.000182 0.006914 BFGS: 844 15:48:49 0.000065 0.005914 BFGS: 845 15:48:49 0.000008 0.004552 BFGS: 846 15:48:49 0.000001 0.001839 BFGS: 847 15:48:49 0.000000 0.000900 BFGS: 848 15:48:49 0.000000 0.000013 BFGS: 849 15:48:50 0.000000 0.000000 Minimization converged after 849 steps. Maximum force component: 4.922913479048308e-10 eV/Angstrom Maximum stress component: 2.47208852385229e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.59315595e-30 3.73564079e-30 7.04279633e-02] [3.34901439e-29 1.99234176e-29 5.70427963e-01] [4.49077973e-29 6.15814725e-29 9.29572037e-01] [2.41275347e-29 2.94323214e-29 4.29572037e-01] [3.33333333e-01 6.66666667e-01 6.79603713e-01] [6.66666667e-01 3.33333333e-01 1.79603713e-01] [6.66666667e-01 3.33333333e-01 3.20396287e-01] [3.33333333e-01 6.66666667e-01 8.20396287e-01]] cellpar = Cell([[8.04671523913023, -1.2485329460804354e-15, 1.710135523456493e-14], [-4.023357619565115, 6.968659814106153, -1.698119496780375e-14], [9.079147173317042e-14, -5.2439950469885356e-14, 52.20445778212894]]) 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] [-8.56169337e-25 4.94512059e-25 -4.92291348e-10] [-8.56169337e-25 4.94512059e-25 -4.92291348e-10] [ 8.56169337e-25 -4.94512059e-25 4.92291348e-10] [ 8.56169337e-25 -4.94512059e-25 4.92291348e-10]] stress = [-6.65804021e-41 -5.90326992e-41 -2.47208852e-12 -2.99067335e-27 5.25382877e-27 6.35595592e-42] 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