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 12:44:10 1057.093894 208.978516 BFGS: 1 12:44:10 1026.548604 200.157209 BFGS: 2 12:44:10 1004.552065 198.849085 BFGS: 3 12:44:10 976.391105 190.093046 BFGS: 4 12:44:10 952.493457 186.548878 BFGS: 5 12:44:11 926.154141 178.444554 BFGS: 6 12:44:11 901.601426 172.050552 BFGS: 7 12:44:11 878.653551 166.089104 BFGS: 8 12:44:11 857.375784 160.568628 BFGS: 9 12:44:11 837.823499 155.506998 BFGS: 10 12:44:11 820.077363 150.903533 BFGS: 11 12:44:11 804.144864 146.747987 BFGS: 12 12:44:11 789.961316 143.027206 BFGS: 13 12:44:12 777.464558 139.720359 BFGS: 14 12:44:12 766.529965 136.788868 BFGS: 15 12:44:12 756.959670 134.184928 BFGS: 16 12:44:12 748.559188 131.861631 BFGS: 17 12:44:12 741.127479 129.773559 BFGS: 18 12:44:12 734.478566 127.876250 BFGS: 19 12:44:12 728.452826 126.133176 BFGS: 20 12:44:12 722.918348 124.515789 BFGS: 21 12:44:12 717.769504 123.044604 BFGS: 22 12:44:13 712.923905 122.430757 BFGS: 23 12:44:13 708.318404 121.830088 BFGS: 24 12:44:13 703.904998 121.229032 BFGS: 25 12:44:13 699.646938 120.634647 BFGS: 26 12:44:13 695.518411 120.075597 BFGS: 27 12:44:13 691.504920 119.502837 BFGS: 28 12:44:13 687.585602 118.906831 BFGS: 29 12:44:13 683.745253 118.285214 BFGS: 30 12:44:14 679.971733 117.636538 BFGS: 31 12:44:14 676.255201 116.960171 BFGS: 32 12:44:14 672.587500 116.255997 BFGS: 33 12:44:14 668.961697 115.528626 BFGS: 34 12:44:14 665.371800 114.776447 BFGS: 35 12:44:14 661.813048 113.997691 BFGS: 36 12:44:14 658.281015 113.193464 BFGS: 37 12:44:14 654.771573 112.364458 BFGS: 38 12:44:15 651.281033 111.514651 BFGS: 39 12:44:15 647.805959 110.648802 BFGS: 40 12:44:15 644.343548 109.762813 BFGS: 41 12:44:15 640.890520 108.870021 BFGS: 42 12:44:15 637.444599 107.955193 BFGS: 43 12:44:15 634.004068 107.050989 BFGS: 44 12:44:15 630.574876 106.143367 BFGS: 45 12:44:15 627.146375 105.212300 BFGS: 46 12:44:15 623.721219 104.268975 BFGS: 47 12:44:15 620.294610 103.308062 BFGS: 48 12:44:16 616.866511 102.334141 BFGS: 49 12:44:16 613.434064 101.345650 BFGS: 50 12:44:16 609.996408 100.344905 BFGS: 51 12:44:16 606.551521 99.332083 BFGS: 52 12:44:16 603.098122 98.317324 BFGS: 53 12:44:16 599.634824 97.290818 BFGS: 54 12:44:16 596.161599 96.255552 BFGS: 55 12:44:16 592.676431 95.210725 BFGS: 56 12:44:16 589.178847 94.158138 BFGS: 57 12:44:17 585.667390 93.097961 BFGS: 58 12:44:17 582.141167 92.046477 BFGS: 59 12:44:17 578.603555 90.999803 BFGS: 60 12:44:17 575.051264 89.947036 BFGS: 61 12:44:17 571.484462 88.890176 BFGS: 62 12:44:17 567.901870 88.202642 BFGS: 63 12:44:17 564.303426 87.566035 BFGS: 64 12:44:17 560.688302 86.929650 BFGS: 65 12:44:17 557.056377 86.292900 BFGS: 66 12:44:18 553.407131 85.656688 BFGS: 67 12:44:18 549.740388 85.024750 BFGS: 68 12:44:18 546.057317 84.391372 BFGS: 69 12:44:18 542.356907 83.756747 BFGS: 70 12:44:18 538.639854 83.120219 BFGS: 71 12:44:18 534.905762 82.481759 BFGS: 72 12:44:18 531.154596 81.841553 BFGS: 73 12:44:18 527.395822 81.196787 BFGS: 74 12:44:19 523.619362 80.551966 BFGS: 75 12:44:19 519.832288 79.903980 BFGS: 76 12:44:19 516.030570 79.254498 BFGS: 77 12:44:19 512.217529 78.602231 BFGS: 78 12:44:19 508.391878 77.947744 BFGS: 79 12:44:19 504.555327 77.290519 BFGS: 80 12:44:19 500.707802 76.632812 BFGS: 81 12:44:19 496.850464 75.978073 BFGS: 82 12:44:19 492.986264 75.320715 BFGS: 83 12:44:19 489.114283 74.661243 BFGS: 84 12:44:20 485.236298 73.999376 BFGS: 85 12:44:20 481.352677 73.335269 BFGS: 86 12:44:20 477.464576 72.671173 BFGS: 87 12:44:20 473.571472 72.010100 BFGS: 88 12:44:20 469.673584 71.347319 BFGS: 89 12:44:20 465.774382 70.682314 BFGS: 90 12:44:20 461.873775 70.015428 BFGS: 91 12:44:20 457.973311 69.346652 BFGS: 92 12:44:20 454.073851 68.676140 BFGS: 93 12:44:21 450.176567 68.003992 BFGS: 94 12:44:21 446.282524 67.330344 BFGS: 95 12:44:21 442.392840 66.655331 BFGS: 96 12:44:21 438.508624 65.979096 BFGS: 97 12:44:21 434.630992 65.301790 BFGS: 98 12:44:21 430.761059 64.623568 BFGS: 99 12:44:21 426.899899 63.947581 BFGS: 100 12:44:21 423.048287 63.282041 BFGS: 101 12:44:21 419.207009 62.622954 BFGS: 102 12:44:22 415.375993 61.963933 BFGS: 103 12:44:22 411.557084 61.305041 BFGS: 104 12:44:22 407.751116 60.646456 BFGS: 105 12:44:22 403.959102 59.988949 BFGS: 106 12:44:22 400.182469 59.334503 BFGS: 107 12:44:22 396.426153 58.682835 BFGS: 108 12:44:22 392.689176 58.036337 BFGS: 109 12:44:22 388.973648 57.391707 BFGS: 110 12:44:23 385.278844 56.749173 BFGS: 111 12:44:23 381.605700 56.108857 BFGS: 112 12:44:23 377.954952 55.470890 BFGS: 113 12:44:23 374.327327 54.835395 BFGS: 114 12:44:23 370.723515 54.203517 BFGS: 115 12:44:23 367.144496 53.577978 BFGS: 116 12:44:23 363.592352 52.955295 BFGS: 117 12:44:24 360.065964 52.335663 BFGS: 118 12:44:24 356.565375 51.734917 BFGS: 119 12:44:24 353.088330 51.144578 BFGS: 120 12:44:24 349.635045 50.557595 BFGS: 121 12:44:24 346.207521 49.973999 BFGS: 122 12:44:24 342.806293 49.393859 BFGS: 123 12:44:25 339.431789 48.817242 BFGS: 124 12:44:25 336.084352 48.244213 BFGS: 125 12:44:25 332.764986 47.674930 BFGS: 126 12:44:25 329.474107 47.109499 BFGS: 127 12:44:25 326.211846 46.547968 BFGS: 128 12:44:25 322.978459 45.990381 BFGS: 129 12:44:25 319.774202 45.436779 BFGS: 130 12:44:25 316.599309 44.888060 BFGS: 131 12:44:26 313.453689 44.349114 BFGS: 132 12:44:26 310.336577 43.818687 BFGS: 133 12:44:26 307.247855 43.292218 BFGS: 134 12:44:26 304.188057 42.769737 BFGS: 135 12:44:26 301.157418 42.251266 BFGS: 136 12:44:26 298.156094 41.736824 BFGS: 137 12:44:26 295.183853 41.231717 BFGS: 138 12:44:26 292.237297 40.731611 BFGS: 139 12:44:26 289.318661 40.255740 BFGS: 140 12:44:26 286.427515 39.793598 BFGS: 141 12:44:27 283.561770 39.335211 BFGS: 142 12:44:27 280.722229 38.880589 BFGS: 143 12:44:27 277.909178 38.429735 BFGS: 144 12:44:27 275.122736 37.982648 BFGS: 145 12:44:27 272.362960 37.539324 BFGS: 146 12:44:27 269.629880 37.099758 BFGS: 147 12:44:27 266.923508 36.663942 BFGS: 148 12:44:27 264.243847 36.231867 BFGS: 149 12:44:27 261.590745 35.812729 BFGS: 150 12:44:28 258.962964 35.401044 BFGS: 151 12:44:28 256.360209 34.992842 BFGS: 152 12:44:28 253.782539 34.588114 BFGS: 153 12:44:28 251.229959 34.186847 BFGS: 154 12:44:28 248.702453 33.789027 BFGS: 155 12:44:28 246.199990 33.394639 BFGS: 156 12:44:28 243.722531 33.003665 BFGS: 157 12:44:28 241.269986 32.617422 BFGS: 158 12:44:29 238.843259 32.236415 BFGS: 159 12:44:29 236.443358 31.858961 BFGS: 160 12:44:29 234.069142 31.490226 BFGS: 161 12:44:29 231.719175 31.132135 BFGS: 162 12:44:29 229.392247 30.785627 BFGS: 163 12:44:29 227.087252 30.443898 BFGS: 164 12:44:29 224.803103 30.105300 BFGS: 165 12:44:29 222.540743 29.769850 BFGS: 166 12:44:29 220.300594 29.437543 BFGS: 167 12:44:30 218.082813 29.108362 BFGS: 168 12:44:30 215.887426 28.782288 BFGS: 169 12:44:30 213.714389 28.459296 BFGS: 170 12:44:30 211.563620 28.139359 BFGS: 171 12:44:30 209.435020 27.822452 BFGS: 172 12:44:30 207.328475 27.508545 BFGS: 173 12:44:30 205.243868 27.197611 BFGS: 174 12:44:30 203.181073 26.889622 BFGS: 175 12:44:30 201.139964 26.584549 BFGS: 176 12:44:31 199.120412 26.282364 BFGS: 177 12:44:31 197.122284 25.983037 BFGS: 178 12:44:31 195.145448 25.686541 BFGS: 179 12:44:31 193.189770 25.392847 BFGS: 180 12:44:31 191.255114 25.101926 BFGS: 181 12:44:31 189.341343 24.813750 BFGS: 182 12:44:31 187.448319 24.528289 BFGS: 183 12:44:31 185.575898 24.246882 BFGS: 184 12:44:32 183.723681 23.973014 BFGS: 185 12:44:32 181.891256 23.701691 BFGS: 186 12:44:32 180.078461 23.433157 BFGS: 187 12:44:32 178.285401 23.167810 BFGS: 188 12:44:32 176.512734 22.905051 BFGS: 189 12:44:32 174.759961 22.644825 BFGS: 190 12:44:32 173.026713 22.387087 BFGS: 191 12:44:33 171.312707 22.131799 BFGS: 192 12:44:33 169.617688 21.879072 BFGS: 193 12:44:33 167.940847 21.629033 BFGS: 194 12:44:33 166.281405 21.381320 BFGS: 195 12:44:33 164.639611 21.136588 BFGS: 196 12:44:33 163.016542 20.895051 BFGS: 197 12:44:33 161.413248 20.656072 BFGS: 198 12:44:34 159.829108 20.419583 BFGS: 199 12:44:34 158.263650 20.185526 BFGS: 200 12:44:34 156.716504 19.953855 BFGS: 201 12:44:34 155.187367 19.724526 BFGS: 202 12:44:34 153.675981 19.497503 BFGS: 203 12:44:34 152.182119 19.272749 BFGS: 204 12:44:34 150.705576 19.050233 BFGS: 205 12:44:34 149.246162 18.829922 BFGS: 206 12:44:35 147.803696 18.611787 BFGS: 207 12:44:35 146.378007 18.395798 BFGS: 208 12:44:35 144.968928 18.181927 BFGS: 209 12:44:35 143.576297 17.970146 BFGS: 210 12:44:35 142.199957 17.760428 BFGS: 211 12:44:35 140.839751 17.552746 BFGS: 212 12:44:35 139.495527 17.347074 BFGS: 213 12:44:36 138.167134 17.143385 BFGS: 214 12:44:36 136.854423 16.941655 BFGS: 215 12:44:36 135.557246 16.741858 BFGS: 216 12:44:36 134.275458 16.543970 BFGS: 217 12:44:36 133.008915 16.347966 BFGS: 218 12:44:36 131.757475 16.153822 BFGS: 219 12:44:36 130.520997 15.961514 BFGS: 220 12:44:37 129.299341 15.771020 BFGS: 221 12:44:37 128.092320 15.582484 BFGS: 222 12:44:37 126.900428 15.395898 BFGS: 223 12:44:37 125.723693 15.211194 BFGS: 224 12:44:37 124.561784 15.028337 BFGS: 225 12:44:37 123.414141 14.857814 BFGS: 226 12:44:38 122.280266 14.688959 BFGS: 227 12:44:38 121.159883 14.521733 BFGS: 228 12:44:38 120.052733 14.358163 BFGS: 229 12:44:38 118.958089 14.200086 BFGS: 230 12:44:38 117.874999 14.046683 BFGS: 231 12:44:38 116.802907 13.894577 BFGS: 232 12:44:39 115.741886 13.743772 BFGS: 233 12:44:39 114.692280 13.594300 BFGS: 234 12:44:39 113.654037 13.446148 BFGS: 235 12:44:39 112.626885 13.304324 BFGS: 236 12:44:39 111.610470 13.164750 BFGS: 237 12:44:39 110.604462 13.032127 BFGS: 238 12:44:40 109.608547 12.901033 BFGS: 239 12:44:40 108.622661 12.771131 BFGS: 240 12:44:40 107.646731 12.642406 BFGS: 241 12:44:40 106.680678 12.514847 BFGS: 242 12:44:40 105.724423 12.388437 BFGS: 243 12:44:40 104.777885 12.263164 BFGS: 244 12:44:41 103.840980 12.139014 BFGS: 245 12:44:41 102.913625 12.015974 BFGS: 246 12:44:41 101.995738 11.894029 BFGS: 247 12:44:41 101.087233 11.773167 BFGS: 248 12:44:41 100.188028 11.653374 BFGS: 249 12:44:41 99.298039 11.534637 BFGS: 250 12:44:41 98.417185 11.416943 BFGS: 251 12:44:42 97.545383 11.300280 BFGS: 252 12:44:42 96.682551 11.184634 BFGS: 253 12:44:42 95.828609 11.069994 BFGS: 254 12:44:42 94.983478 10.956347 BFGS: 255 12:44:42 94.147078 10.843681 BFGS: 256 12:44:42 93.319330 10.731984 BFGS: 257 12:44:42 92.500159 10.621245 BFGS: 258 12:44:42 91.689486 10.511452 BFGS: 259 12:44:43 90.887237 10.402594 BFGS: 260 12:44:43 90.093336 10.294659 BFGS: 261 12:44:43 89.307710 10.187637 BFGS: 262 12:44:43 88.530285 10.081516 BFGS: 263 12:44:43 87.760988 9.976287 BFGS: 264 12:44:43 86.999749 9.871937 BFGS: 265 12:44:43 86.246497 9.768458 BFGS: 266 12:44:44 85.501161 9.665838 BFGS: 267 12:44:44 84.763571 9.570502 BFGS: 268 12:44:44 84.033017 9.478826 BFGS: 269 12:44:44 83.309305 9.387861 BFGS: 270 12:44:44 82.592422 9.297602 BFGS: 271 12:44:44 81.882349 9.208043 BFGS: 272 12:44:45 81.179061 9.119180 BFGS: 273 12:44:45 80.482527 9.031007 BFGS: 274 12:44:45 79.792715 8.943516 BFGS: 275 12:44:45 79.109586 8.856703 BFGS: 276 12:44:45 78.433102 8.770561 BFGS: 277 12:44:46 77.763221 8.685082 BFGS: 278 12:44:46 77.099901 8.600261 BFGS: 279 12:44:46 76.443098 8.516091 BFGS: 280 12:44:46 75.792768 8.432566 BFGS: 281 12:44:46 75.148864 8.349678 BFGS: 282 12:44:47 74.511343 8.267421 BFGS: 283 12:44:47 73.880157 8.185790 BFGS: 284 12:44:47 73.255261 8.104776 BFGS: 285 12:44:47 72.636609 8.024375 BFGS: 286 12:44:47 72.024156 7.944579 BFGS: 287 12:44:48 71.417855 7.865382 BFGS: 288 12:44:48 70.817636 7.788549 BFGS: 289 12:44:48 70.223107 7.714705 BFGS: 290 12:44:48 69.633828 7.644529 BFGS: 291 12:44:48 69.049304 7.576253 BFGS: 292 12:44:49 68.469582 7.508513 BFGS: 293 12:44:49 67.894572 7.442961 BFGS: 294 12:44:49 67.324269 7.377887 BFGS: 295 12:44:49 66.758686 7.313289 BFGS: 296 12:44:50 66.197829 7.249162 BFGS: 297 12:44:50 65.641698 7.185504 BFGS: 298 12:44:50 65.090287 7.122310 BFGS: 299 12:44:50 64.543588 7.059575 BFGS: 300 12:44:50 64.001586 6.997297 BFGS: 301 12:44:51 63.464267 6.935472 BFGS: 302 12:44:51 62.931609 6.874094 BFGS: 303 12:44:51 62.403594 6.813160 BFGS: 304 12:44:51 61.880198 6.752666 BFGS: 305 12:44:52 61.361396 6.692607 BFGS: 306 12:44:52 60.847165 6.632980 BFGS: 307 12:44:52 60.337477 6.573780 BFGS: 308 12:44:52 59.832305 6.515004 BFGS: 309 12:44:52 59.331623 6.456647 BFGS: 310 12:44:53 58.835402 6.398706 BFGS: 311 12:44:53 58.343614 6.341175 BFGS: 312 12:44:53 57.856230 6.284052 BFGS: 313 12:44:53 57.373222 6.227333 BFGS: 314 12:44:53 56.894560 6.171013 BFGS: 315 12:44:54 56.420216 6.115088 BFGS: 316 12:44:54 55.950161 6.059556 BFGS: 317 12:44:54 55.484366 6.004412 BFGS: 318 12:44:54 55.022803 5.949652 BFGS: 319 12:44:54 54.565442 5.895273 BFGS: 320 12:44:55 54.112255 5.841271 BFGS: 321 12:44:55 53.663214 5.787643 BFGS: 322 12:44:55 53.218291 5.734385 BFGS: 323 12:44:55 52.777457 5.681493 BFGS: 324 12:44:55 52.340684 5.628964 BFGS: 325 12:44:56 51.907946 5.576795 BFGS: 326 12:44:56 51.479214 5.524982 BFGS: 327 12:44:56 51.054462 5.473523 BFGS: 328 12:44:56 50.633662 5.422412 BFGS: 329 12:44:57 50.216787 5.371649 BFGS: 330 12:44:57 49.803811 5.321228 BFGS: 331 12:44:57 49.394708 5.271147 BFGS: 332 12:44:57 48.989452 5.221404 BFGS: 333 12:44:57 48.588015 5.171994 BFGS: 334 12:44:58 48.190374 5.122914 BFGS: 335 12:44:58 47.796502 5.074163 BFGS: 336 12:44:58 47.406374 5.025736 BFGS: 337 12:44:58 47.019965 4.977631 BFGS: 338 12:44:59 46.637250 4.929844 BFGS: 339 12:44:59 46.258206 4.882374 BFGS: 340 12:44:59 45.882806 4.835216 BFGS: 341 12:44:59 45.511028 4.788369 BFGS: 342 12:44:59 45.142847 4.741830 BFGS: 343 12:45:00 44.778239 4.695595 BFGS: 344 12:45:00 44.417095 4.654790 BFGS: 345 12:45:00 44.059018 4.616368 BFGS: 346 12:45:00 43.703929 4.578188 BFGS: 347 12:45:00 43.351823 4.540250 BFGS: 348 12:45:01 43.002691 4.502551 BFGS: 349 12:45:01 42.656526 4.465089 BFGS: 350 12:45:01 42.313318 4.427861 BFGS: 351 12:45:01 41.973056 4.390867 BFGS: 352 12:45:01 41.635729 4.354104 BFGS: 353 12:45:02 41.301325 4.317570 BFGS: 354 12:45:02 40.969831 4.281262 BFGS: 355 12:45:02 40.641233 4.245180 BFGS: 356 12:45:02 40.315519 4.209321 BFGS: 357 12:45:02 39.992675 4.173684 BFGS: 358 12:45:03 39.672685 4.138266 BFGS: 359 12:45:03 39.355498 4.105785 BFGS: 360 12:45:03 39.040950 4.076602 BFGS: 361 12:45:03 38.729085 4.047607 BFGS: 362 12:45:03 38.419858 4.018798 BFGS: 363 12:45:04 38.113227 3.990172 BFGS: 364 12:45:04 37.809153 3.961726 BFGS: 365 12:45:04 37.507601 3.933458 BFGS: 366 12:45:04 37.208539 3.905365 BFGS: 367 12:45:04 36.911936 3.877445 BFGS: 368 12:45:05 36.617765 3.849697 BFGS: 369 12:45:05 36.325999 3.822119 BFGS: 370 12:45:05 36.036591 3.794926 BFGS: 371 12:45:05 35.749413 3.768126 BFGS: 372 12:45:05 35.464453 3.741502 BFGS: 373 12:45:06 35.181589 3.715482 BFGS: 374 12:45:06 34.900781 3.689629 BFGS: 375 12:45:06 34.622005 3.663942 BFGS: 376 12:45:06 34.345236 3.638418 BFGS: 377 12:45:06 34.070453 3.613055 BFGS: 378 12:45:07 33.797636 3.587852 BFGS: 379 12:45:07 33.526764 3.562808 BFGS: 380 12:45:07 33.257820 3.537919 BFGS: 381 12:45:07 32.990786 3.513186 BFGS: 382 12:45:07 32.725644 3.488605 BFGS: 383 12:45:08 32.462379 3.464176 BFGS: 384 12:45:08 32.200975 3.439898 BFGS: 385 12:45:08 31.941417 3.415768 BFGS: 386 12:45:08 31.683691 3.391786 BFGS: 387 12:45:08 31.427783 3.367949 BFGS: 388 12:45:08 31.173678 3.344258 BFGS: 389 12:45:08 30.921365 3.320709 BFGS: 390 12:45:09 30.670829 3.297303 BFGS: 391 12:45:09 30.422059 3.274038 BFGS: 392 12:45:09 30.175043 3.250912 BFGS: 393 12:45:09 29.929767 3.227924 BFGS: 394 12:45:09 29.686222 3.205074 BFGS: 395 12:45:09 29.444394 3.182360 BFGS: 396 12:45:09 29.204273 3.159780 BFGS: 397 12:45:10 28.965848 3.137334 BFGS: 398 12:45:10 28.729108 3.115021 BFGS: 399 12:45:10 28.494042 3.092839 BFGS: 400 12:45:10 28.260639 3.070787 BFGS: 401 12:45:10 28.028890 3.048865 BFGS: 402 12:45:10 27.798783 3.027070 BFGS: 403 12:45:10 27.570310 3.005403 BFGS: 404 12:45:10 27.343458 2.983862 BFGS: 405 12:45:11 27.118220 2.962446 BFGS: 406 12:45:11 26.894585 2.941155 BFGS: 407 12:45:11 26.672543 2.919986 BFGS: 408 12:45:11 26.452085 2.898939 BFGS: 409 12:45:11 26.233201 2.878013 BFGS: 410 12:45:11 26.015882 2.857208 BFGS: 411 12:45:11 25.800119 2.836522 BFGS: 412 12:45:11 25.585903 2.815954 BFGS: 413 12:45:11 25.373224 2.795503 BFGS: 414 12:45:12 25.162074 2.775169 BFGS: 415 12:45:12 24.952444 2.754950 BFGS: 416 12:45:12 24.744325 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0.129833 BFGS: 738 12:45:52 0.423276 0.128338 BFGS: 739 12:45:52 0.413169 0.126849 BFGS: 740 12:45:52 0.403283 0.125367 BFGS: 741 12:45:52 0.393617 0.123891 BFGS: 742 12:45:52 0.384170 0.122422 BFGS: 743 12:45:52 0.374941 0.120958 BFGS: 744 12:45:52 0.365930 0.119501 BFGS: 745 12:45:52 0.357135 0.118050 BFGS: 746 12:45:52 0.348556 0.116606 BFGS: 747 12:45:53 0.340191 0.115167 BFGS: 748 12:45:53 0.332041 0.113735 BFGS: 749 12:45:53 0.324103 0.112308 BFGS: 750 12:45:53 0.316378 0.110888 BFGS: 751 12:45:53 0.308864 0.109474 BFGS: 752 12:45:53 0.301560 0.108066 BFGS: 753 12:45:53 0.294466 0.106664 BFGS: 754 12:45:53 0.287581 0.105268 BFGS: 755 12:45:53 0.280902 0.103878 BFGS: 756 12:45:53 0.274352 0.102493 BFGS: 757 12:45:54 0.267888 0.101115 BFGS: 758 12:45:54 0.261510 0.099743 BFGS: 759 12:45:54 0.255217 0.098376 BFGS: 760 12:45:54 0.249009 0.097015 BFGS: 761 12:45:54 0.242886 0.095661 BFGS: 762 12:45:54 0.236847 0.094312 BFGS: 763 12:45:54 0.230891 0.092969 BFGS: 764 12:45:55 0.225020 0.091631 BFGS: 765 12:45:55 0.219232 0.090299 BFGS: 766 12:45:55 0.213527 0.088973 BFGS: 767 12:45:55 0.207904 0.087653 BFGS: 768 12:45:55 0.202364 0.086339 BFGS: 769 12:45:55 0.196906 0.085030 BFGS: 770 12:45:55 0.191530 0.083726 BFGS: 771 12:45:55 0.186235 0.082428 BFGS: 772 12:45:55 0.181022 0.081136 BFGS: 773 12:45:56 0.175889 0.079849 BFGS: 774 12:45:56 0.170837 0.078568 BFGS: 775 12:45:56 0.165865 0.077292 BFGS: 776 12:45:56 0.160973 0.076022 BFGS: 777 12:45:56 0.156160 0.074757 BFGS: 778 12:45:56 0.151427 0.073498 BFGS: 779 12:45:56 0.146773 0.072244 BFGS: 780 12:45:56 0.142198 0.070995 BFGS: 781 12:45:56 0.137701 0.069752 BFGS: 782 12:45:57 0.133282 0.068514 BFGS: 783 12:45:57 0.128941 0.067281 BFGS: 784 12:45:57 0.124677 0.066054 BFGS: 785 12:45:57 0.120491 0.064831 BFGS: 786 12:45:57 0.116381 0.063614 BFGS: 787 12:45:57 0.112349 0.062403 BFGS: 788 12:45:57 0.108392 0.061196 BFGS: 789 12:45:57 0.104512 0.059994 BFGS: 790 12:45:57 0.100707 0.058798 BFGS: 791 12:45:57 0.096978 0.057607 BFGS: 792 12:45:58 0.093323 0.056421 BFGS: 793 12:45:58 0.089744 0.055240 BFGS: 794 12:45:58 0.086240 0.054063 BFGS: 795 12:45:58 0.082809 0.052892 BFGS: 796 12:45:58 0.079453 0.051726 BFGS: 797 12:45:58 0.076170 0.050565 BFGS: 798 12:45:58 0.072961 0.049409 BFGS: 799 12:45:58 0.069825 0.048258 BFGS: 800 12:45:58 0.066762 0.047112 BFGS: 801 12:45:58 0.063771 0.045970 BFGS: 802 12:45:59 0.060853 0.044834 BFGS: 803 12:45:59 0.058007 0.043702 BFGS: 804 12:45:59 0.055233 0.042575 BFGS: 805 12:45:59 0.052530 0.041453 BFGS: 806 12:45:59 0.049898 0.040336 BFGS: 807 12:45:59 0.047337 0.039224 BFGS: 808 12:45:59 0.044847 0.038116 BFGS: 809 12:45:59 0.042427 0.037013 BFGS: 810 12:45:59 0.040078 0.035915 BFGS: 811 12:45:59 0.037798 0.034821 BFGS: 812 12:46:00 0.035588 0.033732 BFGS: 813 12:46:00 0.033447 0.032648 BFGS: 814 12:46:00 0.031376 0.031569 BFGS: 815 12:46:00 0.029373 0.030494 BFGS: 816 12:46:00 0.027438 0.029423 BFGS: 817 12:46:00 0.025572 0.028357 BFGS: 818 12:46:00 0.023774 0.027296 BFGS: 819 12:46:00 0.022044 0.026239 BFGS: 820 12:46:00 0.020381 0.025187 BFGS: 821 12:46:00 0.018785 0.024140 BFGS: 822 12:46:00 0.017256 0.023096 BFGS: 823 12:46:01 0.015794 0.022149 BFGS: 824 12:46:01 0.014399 0.021489 BFGS: 825 12:46:01 0.013069 0.020820 BFGS: 826 12:46:01 0.011806 0.020145 BFGS: 827 12:46:01 0.010608 0.019462 BFGS: 828 12:46:01 0.009476 0.018770 BFGS: 829 12:46:01 0.008409 0.018071 BFGS: 830 12:46:01 0.007407 0.017362 BFGS: 831 12:46:01 0.006470 0.016644 BFGS: 832 12:46:01 0.005597 0.015917 BFGS: 833 12:46:02 0.004788 0.015178 BFGS: 834 12:46:02 0.004044 0.014429 BFGS: 835 12:46:02 0.003363 0.013668 BFGS: 836 12:46:02 0.002745 0.012893 BFGS: 837 12:46:02 0.002191 0.012103 BFGS: 838 12:46:02 0.001700 0.011298 BFGS: 839 12:46:02 0.001272 0.010474 BFGS: 840 12:46:02 0.000906 0.009628 BFGS: 841 12:46:02 0.000603 0.008757 BFGS: 842 12:46:02 0.000362 0.007856 BFGS: 843 12:46:02 0.000182 0.006914 BFGS: 844 12:46:03 0.000065 0.005914 BFGS: 845 12:46:03 0.000008 0.004552 BFGS: 846 12:46:03 0.000001 0.001839 BFGS: 847 12:46:03 0.000000 0.000900 BFGS: 848 12:46:03 0.000000 0.000013 BFGS: 849 12:46:03 0.000000 0.000000 Minimization converged after 849 steps. Maximum force component: 4.922906983865976e-10 eV/Angstrom Maximum stress component: 2.472085262225751e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 7.04279633e-02] [4.02872992e-31 0.00000000e+00 5.70427963e-01] [0.00000000e+00 0.00000000e+00 9.29572037e-01] [0.00000000e+00 0.00000000e+00 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([[8.0467152391464, -9.546842378998393e-16, 1.6702916498797772e-14], [-4.0233576195732, 6.968659814120163, -1.652902893720214e-14], [9.028651576652962e-14, -5.2158013815508765e-14, 52.2044577820888]]) 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] [-8.51406447e-25 4.91852729e-25 -4.92290698e-10] [-8.51406447e-25 4.91852729e-25 -4.92290698e-10] [ 8.51406447e-25 -4.91852729e-25 4.92290698e-10] [ 8.51406447e-25 -4.91852729e-25 4.92290698e-10]] stress = [-6.02031049e-41 -5.29557922e-41 -2.47208526e-12 -2.90093827e-27 5.13141481e-27 6.02160364e-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