element(s): ['C'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5124', '1.6642254', '0.062750617'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0.06275062]] spacegroup = 194 cell = [[2.5124, 0, 0], [-1.2562, 2.175802224468, 0], [0, 0, 4.1812]] ========================================= Step Time Energy fmax BFGS: 0 15:24:59 527.429032 209.3111 BFGS: 1 15:24:59 497.667766 192.1946 BFGS: 2 15:24:59 481.419862 192.0694 BFGS: 3 15:24:59 455.574232 175.8615 BFGS: 4 15:24:59 433.020359 163.9805 BFGS: 5 15:24:59 413.756135 153.9773 BFGS: 6 15:24:59 397.725204 145.6266 BFGS: 7 15:24:59 384.820056 138.8093 BFGS: 8 15:24:59 374.629373 133.2904 BFGS: 9 15:24:59 366.542343 128.7606 BFGS: 10 15:24:59 359.941425 124.9320 BFGS: 11 15:24:59 354.332434 121.5930 BFGS: 12 15:24:59 349.366366 118.8369 BFGS: 13 15:24:59 344.814906 117.7822 BFGS: 14 15:24:59 340.551830 116.6649 BFGS: 15 15:24:59 336.473710 115.4175 BFGS: 16 15:24:59 332.518119 114.0215 BFGS: 17 15:24:59 328.645246 112.4786 BFGS: 18 15:24:59 324.828044 110.8029 BFGS: 19 15:24:59 321.046188 109.0432 BFGS: 20 15:24:59 317.285435 107.2384 BFGS: 21 15:24:59 313.535405 105.3636 BFGS: 22 15:24:59 309.801259 103.4599 BFGS: 23 15:24:59 306.069221 101.4845 BFGS: 24 15:24:59 302.331139 99.4443 BFGS: 25 15:24:59 298.581688 97.3499 BFGS: 26 15:24:59 294.815358 95.2083 BFGS: 27 15:24:59 291.028528 93.0283 BFGS: 28 15:24:59 287.217512 90.8236 BFGS: 29 15:24:59 283.379527 88.6348 BFGS: 30 15:24:59 279.528597 86.4528 BFGS: 31 15:24:59 275.644675 84.9190 BFGS: 32 15:24:59 271.743925 83.5279 BFGS: 33 15:24:59 267.812701 82.1581 BFGS: 34 15:24:59 263.869275 80.7846 BFGS: 35 15:24:59 259.898787 79.4129 BFGS: 36 15:24:59 255.916664 78.0367 BFGS: 37 15:24:59 251.933671 76.6567 BFGS: 38 15:24:59 247.935754 75.2774 BFGS: 39 15:24:59 243.939323 73.8943 BFGS: 40 15:24:59 239.936655 72.5114 BFGS: 41 15:24:59 235.938638 71.1384 BFGS: 42 15:24:59 231.937568 69.7645 BFGS: 43 15:24:59 227.950583 68.3878 BFGS: 44 15:24:59 223.972576 67.0102 BFGS: 45 15:24:59 220.013641 65.6318 BFGS: 46 15:24:59 216.073761 64.2828 BFGS: 47 15:24:59 212.151604 62.9406 BFGS: 48 15:24:59 208.255112 61.6000 BFGS: 49 15:24:59 204.386734 60.2622 BFGS: 50 15:24:59 200.551035 58.9281 BFGS: 51 15:24:59 196.751420 57.5990 BFGS: 52 15:24:59 192.990304 56.2839 BFGS: 53 15:24:59 189.286596 54.9842 BFGS: 54 15:24:59 185.637770 53.7385 BFGS: 55 15:24:59 182.027875 52.5066 BFGS: 56 15:24:59 178.471729 51.3046 BFGS: 57 15:24:59 174.975784 50.1202 BFGS: 58 15:24:59 171.535573 48.9508 BFGS: 59 15:24:59 168.152511 47.7969 BFGS: 60 15:24:59 164.827929 46.6589 BFGS: 61 15:24:59 161.562952 45.5370 BFGS: 62 15:24:59 158.358671 44.4438 BFGS: 63 15:24:59 155.216474 43.3782 BFGS: 64 15:24:59 152.134325 42.3359 BFGS: 65 15:24:59 149.110971 41.3541 BFGS: 66 15:24:59 146.135701 40.3933 BFGS: 67 15:24:59 143.210625 39.4534 BFGS: 68 15:24:59 140.337159 38.5340 BFGS: 69 15:24:59 137.521438 37.6411 BFGS: 70 15:24:59 134.768222 36.7742 BFGS: 71 15:24:59 132.070321 35.9399 BFGS: 72 15:24:59 129.424537 35.1206 BFGS: 73 15:24:59 126.831306 34.3162 BFGS: 74 15:24:59 124.290523 33.5266 BFGS: 75 15:24:59 121.801917 32.7516 BFGS: 76 15:24:59 119.365137 31.9910 BFGS: 77 15:24:59 116.979676 31.2560 BFGS: 78 15:24:59 114.642141 30.5642 BFGS: 79 15:24:59 112.349248 29.8869 BFGS: 80 15:24:59 110.100230 29.2237 BFGS: 81 15:24:59 107.894986 28.5729 BFGS: 82 15:24:59 105.734524 27.9345 BFGS: 83 15:24:59 103.618918 27.3082 BFGS: 84 15:24:59 101.547864 26.6940 BFGS: 85 15:24:59 99.520902 26.0915 BFGS: 86 15:24:59 97.537500 25.5005 BFGS: 87 15:24:59 95.597089 24.9209 BFGS: 88 15:24:59 93.698988 24.3593 BFGS: 89 15:24:59 91.841688 23.8136 BFGS: 90 15:24:59 90.024298 23.2781 BFGS: 91 15:24:59 88.246355 22.7527 BFGS: 92 15:24:59 86.507341 22.2370 BFGS: 93 15:24:59 84.806715 21.7310 BFGS: 94 15:24:59 83.143785 21.2349 BFGS: 95 15:24:59 81.516487 20.7482 BFGS: 96 15:24:59 79.924113 20.2704 BFGS: 97 15:24:59 78.366891 19.8014 BFGS: 98 15:24:59 76.844311 19.3449 BFGS: 99 15:24:59 75.361443 18.9005 BFGS: 100 15:24:59 73.918384 18.4663 BFGS: 101 15:24:59 72.512344 18.0418 BFGS: 102 15:24:59 71.141364 17.6264 BFGS: 103 15:24:59 69.803982 17.2196 BFGS: 104 15:24:59 68.499046 16.8211 BFGS: 105 15:24:59 67.225598 16.4307 BFGS: 106 15:24:59 65.982806 16.0480 BFGS: 107 15:24:59 64.769923 15.6728 BFGS: 108 15:24:59 63.586263 15.3049 BFGS: 109 15:24:59 62.431097 14.9523 BFGS: 110 15:24:59 61.302836 14.6248 BFGS: 111 15:24:59 60.198823 14.3152 BFGS: 112 15:24:59 59.116655 14.0108 BFGS: 113 15:24:59 58.056571 13.7115 BFGS: 114 15:24:59 57.018620 13.4172 BFGS: 115 15:24:59 56.002720 13.1280 BFGS: 116 15:24:59 55.007535 12.8675 BFGS: 117 15:24:59 54.031872 12.6117 BFGS: 118 15:24:59 53.076354 12.3605 BFGS: 119 15:24:59 52.140746 12.1141 BFGS: 120 15:24:59 51.224532 11.8722 BFGS: 121 15:24:59 50.327245 11.6346 BFGS: 122 15:24:59 49.448452 11.4013 BFGS: 123 15:24:59 48.587752 11.1722 BFGS: 124 15:24:59 47.744766 10.9471 BFGS: 125 15:24:59 46.919133 10.7259 BFGS: 126 15:24:59 46.110508 10.5085 BFGS: 127 15:24:59 45.318561 10.2948 BFGS: 128 15:24:59 44.542973 10.0848 BFGS: 129 15:24:59 43.783436 9.8783 BFGS: 130 15:24:59 43.039528 9.6853 BFGS: 131 15:24:59 42.309760 9.5033 BFGS: 132 15:24:59 41.593416 9.3241 BFGS: 133 15:24:59 40.890412 9.1477 BFGS: 134 15:24:59 40.200637 8.9740 BFGS: 135 15:24:59 39.523958 8.8029 BFGS: 136 15:24:59 38.860228 8.6345 BFGS: 137 15:24:59 38.209287 8.4686 BFGS: 138 15:24:59 37.570970 8.3052 BFGS: 139 15:24:59 36.945107 8.1443 BFGS: 140 15:24:59 36.331523 7.9859 BFGS: 141 15:24:59 35.729845 7.8397 BFGS: 142 15:24:59 35.138275 7.6991 BFGS: 143 15:24:59 34.556442 7.5604 BFGS: 144 15:24:59 33.984272 7.4276 BFGS: 145 15:24:59 33.421291 7.2996 BFGS: 146 15:24:59 32.867558 7.1734 BFGS: 147 15:24:59 32.323034 7.0489 BFGS: 148 15:25:00 31.787661 6.9262 BFGS: 149 15:25:00 31.261369 6.8053 BFGS: 150 15:25:00 30.744077 6.6861 BFGS: 151 15:25:00 30.235697 6.5685 BFGS: 152 15:25:00 29.736132 6.4526 BFGS: 153 15:25:00 29.245285 6.3383 BFGS: 154 15:25:00 28.763053 6.2256 BFGS: 155 15:25:00 28.289332 6.1145 BFGS: 156 15:25:00 27.824015 6.0049 BFGS: 157 15:25:00 27.366998 5.8968 BFGS: 158 15:25:00 26.918173 5.7902 BFGS: 159 15:25:00 26.477435 5.6850 BFGS: 160 15:25:00 26.044679 5.5813 BFGS: 161 15:25:00 25.619800 5.4789 BFGS: 162 15:25:00 25.202695 5.3779 BFGS: 163 15:25:00 24.793262 5.2783 BFGS: 164 15:25:00 24.391401 5.1800 BFGS: 165 15:25:00 23.997011 5.0830 BFGS: 166 15:25:00 23.609995 4.9873 BFGS: 167 15:25:00 23.230257 4.8928 BFGS: 168 15:25:00 22.857701 4.7996 BFGS: 169 15:25:00 22.492232 4.7089 BFGS: 170 15:25:00 22.133327 4.6322 BFGS: 171 15:25:00 21.780262 4.5564 BFGS: 172 15:25:00 21.433013 4.4815 BFGS: 173 15:25:00 21.091549 4.4076 BFGS: 174 15:25:00 20.755833 4.3346 BFGS: 175 15:25:00 20.425825 4.2624 BFGS: 176 15:25:00 20.101480 4.1912 BFGS: 177 15:25:00 19.782751 4.1208 BFGS: 178 15:25:00 19.469491 4.0574 BFGS: 179 15:25:00 19.161339 4.0001 BFGS: 180 15:25:00 18.858309 3.9437 BFGS: 181 15:25:00 18.560288 3.8879 BFGS: 182 15:25:00 18.267169 3.8328 BFGS: 183 15:25:00 17.978858 3.7784 BFGS: 184 15:25:00 17.695209 3.7254 BFGS: 185 15:25:00 17.415696 3.6741 BFGS: 186 15:25:00 17.140286 3.6235 BFGS: 187 15:25:00 16.868883 3.5735 BFGS: 188 15:25:00 16.601398 3.5242 BFGS: 189 15:25:00 16.337751 3.4755 BFGS: 190 15:25:00 16.077868 3.4274 BFGS: 191 15:25:00 15.821680 3.3799 BFGS: 192 15:25:00 15.569122 3.3330 BFGS: 193 15:25:00 15.320134 3.2867 BFGS: 194 15:25:00 15.074658 3.2409 BFGS: 195 15:25:00 14.832639 3.1957 BFGS: 196 15:25:00 14.594028 3.1510 BFGS: 197 15:25:00 14.358773 3.1068 BFGS: 198 15:25:00 14.126828 3.0632 BFGS: 199 15:25:00 13.898147 3.0201 BFGS: 200 15:25:00 13.672688 2.9774 BFGS: 201 15:25:00 13.450406 2.9353 BFGS: 202 15:25:00 13.231262 2.8936 BFGS: 203 15:25:00 13.015215 2.8525 BFGS: 204 15:25:00 12.802227 2.8118 BFGS: 205 15:25:00 12.592261 2.7715 BFGS: 206 15:25:00 12.385280 2.7317 BFGS: 207 15:25:00 12.181248 2.6924 BFGS: 208 15:25:00 11.980130 2.6535 BFGS: 209 15:25:00 11.781893 2.6150 BFGS: 210 15:25:00 11.586503 2.5769 BFGS: 211 15:25:00 11.393927 2.5393 BFGS: 212 15:25:00 11.204133 2.5021 BFGS: 213 15:25:00 11.017090 2.4653 BFGS: 214 15:25:00 10.832768 2.4288 BFGS: 215 15:25:00 10.651135 2.3928 BFGS: 216 15:25:00 10.472162 2.3572 BFGS: 217 15:25:00 10.295821 2.3219 BFGS: 218 15:25:00 10.122081 2.2871 BFGS: 219 15:25:00 9.950916 2.2526 BFGS: 220 15:25:00 9.782298 2.2184 BFGS: 221 15:25:00 9.616198 2.1847 BFGS: 222 15:25:00 9.452591 2.1513 BFGS: 223 15:25:00 9.291449 2.1182 BFGS: 224 15:25:00 9.132748 2.0855 BFGS: 225 15:25:00 8.976460 2.0531 BFGS: 226 15:25:00 8.822562 2.0210 BFGS: 227 15:25:00 8.671028 1.9893 BFGS: 228 15:25:00 8.521833 1.9580 BFGS: 229 15:25:00 8.374954 1.9269 BFGS: 230 15:25:00 8.230366 1.8961 BFGS: 231 15:25:00 8.088047 1.8657 BFGS: 232 15:25:00 7.947972 1.8356 BFGS: 233 15:25:00 7.810120 1.8058 BFGS: 234 15:25:00 7.674468 1.7763 BFGS: 235 15:25:00 7.540994 1.7471 BFGS: 236 15:25:00 7.409675 1.7181 BFGS: 237 15:25:00 7.280490 1.6895 BFGS: 238 15:25:00 7.153418 1.6612 BFGS: 239 15:25:00 7.028438 1.6331 BFGS: 240 15:25:00 6.905530 1.6053 BFGS: 241 15:25:00 6.784672 1.5778 BFGS: 242 15:25:00 6.665844 1.5506 BFGS: 243 15:25:00 6.549009 1.5249 BFGS: 244 15:25:00 6.434008 1.5017 BFGS: 245 15:25:00 6.320848 1.4787 BFGS: 246 15:25:00 6.209489 1.4561 BFGS: 247 15:25:00 6.099897 1.4336 BFGS: 248 15:25:00 5.992039 1.4115 BFGS: 249 15:25:00 5.885884 1.3895 BFGS: 250 15:25:00 5.781405 1.3678 BFGS: 251 15:25:00 5.678576 1.3463 BFGS: 252 15:25:00 5.577372 1.3251 BFGS: 253 15:25:00 5.477770 1.3041 BFGS: 254 15:25:00 5.379747 1.2832 BFGS: 255 15:25:00 5.283284 1.2626 BFGS: 256 15:25:00 5.188361 1.2422 BFGS: 257 15:25:00 5.094958 1.2220 BFGS: 258 15:25:00 5.003056 1.2020 BFGS: 259 15:25:00 4.912640 1.1822 BFGS: 260 15:25:00 4.823691 1.1626 BFGS: 261 15:25:00 4.736193 1.1432 BFGS: 262 15:25:00 4.650131 1.1239 BFGS: 263 15:25:00 4.565489 1.1049 BFGS: 264 15:25:00 4.482252 1.0860 BFGS: 265 15:25:00 4.400405 1.0673 BFGS: 266 15:25:00 4.319935 1.0487 BFGS: 267 15:25:00 4.240827 1.0303 BFGS: 268 15:25:00 4.163068 1.0121 BFGS: 269 15:25:00 4.086641 0.9947 BFGS: 270 15:25:00 4.011347 0.9808 BFGS: 271 15:25:00 3.936921 0.9671 BFGS: 272 15:25:00 3.863357 0.9535 BFGS: 273 15:25:00 3.790649 0.9401 BFGS: 274 15:25:00 3.718792 0.9268 BFGS: 275 15:25:00 3.647783 0.9136 BFGS: 276 15:25:00 3.577619 0.9006 BFGS: 277 15:25:00 3.508297 0.8877 BFGS: 278 15:25:00 3.439814 0.8749 BFGS: 279 15:25:00 3.372168 0.8622 BFGS: 280 15:25:00 3.305355 0.8496 BFGS: 281 15:25:00 3.239375 0.8372 BFGS: 282 15:25:00 3.174223 0.8249 BFGS: 283 15:25:00 3.109899 0.8127 BFGS: 284 15:25:00 3.046398 0.8006 BFGS: 285 15:25:00 2.983719 0.7886 BFGS: 286 15:25:00 2.921857 0.7767 BFGS: 287 15:25:00 2.860811 0.7649 BFGS: 288 15:25:00 2.800576 0.7533 BFGS: 289 15:25:00 2.741150 0.7417 BFGS: 290 15:25:00 2.682529 0.7302 BFGS: 291 15:25:00 2.624709 0.7189 BFGS: 292 15:25:00 2.567685 0.7076 BFGS: 293 15:25:00 2.511455 0.6964 BFGS: 294 15:25:00 2.456014 0.6854 BFGS: 295 15:25:00 2.401358 0.6744 BFGS: 296 15:25:00 2.347482 0.6635 BFGS: 297 15:25:00 2.294382 0.6528 BFGS: 298 15:25:00 2.242053 0.6421 BFGS: 299 15:25:00 2.190490 0.6315 BFGS: 300 15:25:00 2.139689 0.6210 BFGS: 301 15:25:00 2.089646 0.6106 BFGS: 302 15:25:00 2.040354 0.6003 BFGS: 303 15:25:00 1.991810 0.5900 BFGS: 304 15:25:00 1.944008 0.5799 BFGS: 305 15:25:00 1.896942 0.5698 BFGS: 306 15:25:00 1.850609 0.5598 BFGS: 307 15:25:00 1.805003 0.5500 BFGS: 308 15:25:00 1.760119 0.5401 BFGS: 309 15:25:00 1.715951 0.5304 BFGS: 310 15:25:00 1.672495 0.5208 BFGS: 311 15:25:00 1.629745 0.5112 BFGS: 312 15:25:00 1.587696 0.5017 BFGS: 313 15:25:00 1.546343 0.4923 BFGS: 314 15:25:00 1.505681 0.4830 BFGS: 315 15:25:00 1.465705 0.4737 BFGS: 316 15:25:00 1.426409 0.4646 BFGS: 317 15:25:00 1.387789 0.4555 BFGS: 318 15:25:00 1.349838 0.4464 BFGS: 319 15:25:00 1.312553 0.4375 BFGS: 320 15:25:00 1.275928 0.4286 BFGS: 321 15:25:00 1.239957 0.4198 BFGS: 322 15:25:00 1.204636 0.4111 BFGS: 323 15:25:00 1.169961 0.4024 BFGS: 324 15:25:00 1.135925 0.3938 BFGS: 325 15:25:00 1.102523 0.3853 BFGS: 326 15:25:00 1.069752 0.3768 BFGS: 327 15:25:00 1.037606 0.3684 BFGS: 328 15:25:00 1.006079 0.3601 BFGS: 329 15:25:00 0.975168 0.3519 BFGS: 330 15:25:00 0.944867 0.3437 BFGS: 331 15:25:00 0.915172 0.3356 BFGS: 332 15:25:00 0.886078 0.3275 BFGS: 333 15:25:00 0.857579 0.3195 BFGS: 334 15:25:00 0.829672 0.3116 BFGS: 335 15:25:00 0.802352 0.3037 BFGS: 336 15:25:00 0.775614 0.2959 BFGS: 337 15:25:00 0.749453 0.2882 BFGS: 338 15:25:00 0.723865 0.2805 BFGS: 339 15:25:00 0.698846 0.2729 BFGS: 340 15:25:00 0.674390 0.2653 BFGS: 341 15:25:00 0.650494 0.2578 BFGS: 342 15:25:00 0.627153 0.2504 BFGS: 343 15:25:00 0.604363 0.2430 BFGS: 344 15:25:00 0.582119 0.2356 BFGS: 345 15:25:00 0.560417 0.2284 BFGS: 346 15:25:00 0.539253 0.2212 BFGS: 347 15:25:00 0.518622 0.2140 BFGS: 348 15:25:00 0.498521 0.2069 BFGS: 349 15:25:00 0.478944 0.1998 BFGS: 350 15:25:00 0.459889 0.1928 BFGS: 351 15:25:01 0.441350 0.1859 BFGS: 352 15:25:01 0.423325 0.1790 BFGS: 353 15:25:01 0.405808 0.1727 BFGS: 354 15:25:01 0.388795 0.1693 BFGS: 355 15:25:01 0.372284 0.1660 BFGS: 356 15:25:01 0.356269 0.1626 BFGS: 357 15:25:01 0.340747 0.1593 BFGS: 358 15:25:01 0.325715 0.1561 BFGS: 359 15:25:01 0.311167 0.1528 BFGS: 360 15:25:01 0.297101 0.1496 BFGS: 361 15:25:01 0.283512 0.1464 BFGS: 362 15:25:01 0.270398 0.1432 BFGS: 363 15:25:01 0.257753 0.1401 BFGS: 364 15:25:01 0.245575 0.1370 BFGS: 365 15:25:01 0.233859 0.1339 BFGS: 366 15:25:01 0.222603 0.1308 BFGS: 367 15:25:01 0.211802 0.1278 BFGS: 368 15:25:01 0.201452 0.1248 BFGS: 369 15:25:01 0.191552 0.1218 BFGS: 370 15:25:01 0.182096 0.1189 BFGS: 371 15:25:01 0.173081 0.1159 BFGS: 372 15:25:01 0.164504 0.1130 BFGS: 373 15:25:01 0.156361 0.1102 BFGS: 374 15:25:01 0.148649 0.1073 BFGS: 375 15:25:01 0.141365 0.1045 BFGS: 376 15:25:01 0.134504 0.1017 BFGS: 377 15:25:01 0.128055 0.0989 BFGS: 378 15:25:01 0.121841 0.0961 BFGS: 379 15:25:01 0.115798 0.0934 BFGS: 380 15:25:01 0.109924 0.0907 BFGS: 381 15:25:01 0.104217 0.0880 BFGS: 382 15:25:01 0.098677 0.0853 BFGS: 383 15:25:01 0.093303 0.0827 BFGS: 384 15:25:01 0.088093 0.0801 BFGS: 385 15:25:01 0.083045 0.0775 BFGS: 386 15:25:01 0.078159 0.0749 BFGS: 387 15:25:01 0.073434 0.0724 BFGS: 388 15:25:01 0.068867 0.0712 BFGS: 389 15:25:01 0.064459 0.0700 BFGS: 390 15:25:01 0.060207 0.0688 BFGS: 391 15:25:01 0.056111 0.0675 BFGS: 392 15:25:01 0.052170 0.0662 BFGS: 393 15:25:01 0.048381 0.0649 BFGS: 394 15:25:01 0.044745 0.0635 BFGS: 395 15:25:01 0.041259 0.0620 BFGS: 396 15:25:01 0.037924 0.0605 BFGS: 397 15:25:01 0.034737 0.0590 BFGS: 398 15:25:01 0.031697 0.0574 BFGS: 399 15:25:01 0.028804 0.0558 BFGS: 400 15:25:01 0.026056 0.0542 BFGS: 401 15:25:01 0.023453 0.0525 BFGS: 402 15:25:01 0.020992 0.0508 BFGS: 403 15:25:01 0.018674 0.0490 BFGS: 404 15:25:01 0.016497 0.0472 BFGS: 405 15:25:01 0.014459 0.0453 BFGS: 406 15:25:01 0.012561 0.0434 BFGS: 407 15:25:01 0.010800 0.0415 BFGS: 408 15:25:01 0.009177 0.0395 BFGS: 409 15:25:01 0.007689 0.0375 BFGS: 410 15:25:01 0.006336 0.0354 BFGS: 411 15:25:01 0.005117 0.0333 BFGS: 412 15:25:01 0.004030 0.0311 BFGS: 413 15:25:01 0.003076 0.0288 BFGS: 414 15:25:01 0.002252 0.0265 BFGS: 415 15:25:01 0.001559 0.0240 BFGS: 416 15:25:01 0.000994 0.0215 BFGS: 417 15:25:01 0.000558 0.0189 BFGS: 418 15:25:01 0.000249 0.0160 BFGS: 419 15:25:01 0.000067 0.0130 BFGS: 420 15:25:01 0.000003 0.0029 BFGS: 421 15:25:01 0.000000 0.0002 BFGS: 422 15:25:01 0.000000 0.0000 BFGS: 423 15:25:01 0.000000 0.0000 Minimization converged after 423 steps. Maximum force component: 1.1380465730810812e-12 eV/Angstrom Maximum stress component: 1.1482036498429162e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.33333333 0.66666667 0.10935992] [0.66666666 0.33333334 0.60935992] [0.66666666 0.33333334 0.89064008] [0.33333333 0.66666667 0.39064008]] cellpar = Cell([[8.023978738151628, 2.43131338739394e-17, -2.5426921878277377e-34], [-4.011989369075814, 6.948969426665513, -1.868820896408862e-34], [-1.359833672880124e-35, -1.5302252967609726e-33, 26.130531543574193]]) forces = [[-3.66719285e-45 -1.69521509e-45 -1.13804657e-12] [ 5.92239790e-49 -2.36775011e-45 -1.13804657e-12] [-5.92239790e-49 2.36775011e-45 1.13804657e-12] [ 3.66719285e-45 1.69521509e-45 1.13804657e-12]] stress = [-4.00295688e-47 -4.00295688e-47 -1.14820365e-14 6.18430162e-49 3.01188417e-50 -8.10070657e-63] 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