element(s): ['C'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5727'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[3.5727, 0, 0], [0, 3.5727, 0], [0, 0, 3.5727]] ========================================= Step Time Energy fmax BFGS: 0 15:39:56 1057.900644 208.161552 BFGS: 1 15:39:56 1027.285653 200.107130 BFGS: 2 15:39:56 997.847412 192.460798 BFGS: 3 15:39:57 969.530480 185.153101 BFGS: 4 15:39:57 942.285484 178.165312 BFGS: 5 15:39:57 916.065407 171.491306 BFGS: 6 15:39:57 890.823125 165.118681 BFGS: 7 15:39:57 866.516302 159.016019 BFGS: 8 15:39:57 843.105541 153.168878 BFGS: 9 15:39:57 820.553538 147.563706 BFGS: 10 15:39:57 798.824965 142.187778 BFGS: 11 15:39:57 777.886338 137.029143 BFGS: 12 15:39:57 757.702023 132.164907 BFGS: 13 15:39:57 738.225293 127.556036 BFGS: 14 15:39:57 719.426079 123.129785 BFGS: 15 15:39:57 701.277688 118.876884 BFGS: 16 15:39:57 683.754737 114.799158 BFGS: 17 15:39:57 666.817389 111.056913 BFGS: 18 15:39:57 650.430412 107.459645 BFGS: 19 15:39:57 634.572606 104.000148 BFGS: 20 15:39:57 619.223817 100.671631 BFGS: 21 15:39:57 604.364886 97.467693 BFGS: 22 15:39:57 589.977581 94.382297 BFGS: 23 15:39:57 576.044553 91.409746 BFGS: 24 15:39:57 562.549282 88.544661 BFGS: 25 15:39:57 549.473429 85.836807 BFGS: 26 15:39:57 536.792551 83.257166 BFGS: 27 15:39:57 524.491704 80.769000 BFGS: 28 15:39:57 512.557488 78.368059 BFGS: 29 15:39:57 500.977125 76.050326 BFGS: 30 15:39:57 489.738419 73.811999 BFGS: 31 15:39:57 478.827860 71.675484 BFGS: 32 15:39:57 468.232173 69.612040 BFGS: 33 15:39:57 457.940811 67.617299 BFGS: 34 15:39:57 447.943699 65.688214 BFGS: 35 15:39:57 438.231207 63.821903 BFGS: 36 15:39:57 428.794125 62.015631 BFGS: 37 15:39:57 419.623644 60.266806 BFGS: 38 15:39:57 410.711333 58.572967 BFGS: 39 15:39:57 402.049120 56.931782 BFGS: 40 15:39:57 393.629275 55.341034 BFGS: 41 15:39:57 385.444268 53.806427 BFGS: 42 15:39:57 377.483342 52.346699 BFGS: 43 15:39:57 369.738066 50.930785 BFGS: 44 15:39:57 362.202004 49.556893 BFGS: 45 15:39:57 354.868982 48.223317 BFGS: 46 15:39:57 347.733073 46.928437 BFGS: 47 15:39:57 340.788592 45.670711 BFGS: 48 15:39:57 334.030075 44.448669 BFGS: 49 15:39:57 327.448846 43.316619 BFGS: 50 15:39:57 321.033329 42.228802 BFGS: 51 15:39:57 314.778675 41.171572 BFGS: 52 15:39:57 308.680386 40.143740 BFGS: 53 15:39:57 302.734139 39.144177 BFGS: 54 15:39:57 296.935773 38.171804 BFGS: 55 15:39:57 291.281289 37.225593 BFGS: 56 15:39:57 285.766835 36.304564 BFGS: 57 15:39:58 280.388706 35.407780 BFGS: 58 15:39:58 275.143333 34.534349 BFGS: 59 15:39:58 270.027276 33.683418 BFGS: 60 15:39:58 265.037223 32.854172 BFGS: 61 15:39:58 260.169978 32.045833 BFGS: 62 15:39:58 255.422464 31.257657 BFGS: 63 15:39:58 250.790819 30.515520 BFGS: 64 15:39:58 246.265528 29.824604 BFGS: 65 15:39:58 241.842577 29.150901 BFGS: 66 15:39:58 237.519427 28.493804 BFGS: 67 15:39:58 233.293633 27.852736 BFGS: 68 15:39:58 229.162832 27.227143 BFGS: 69 15:39:58 225.124743 26.616493 BFGS: 70 15:39:58 221.177162 26.020280 BFGS: 71 15:39:58 217.317961 25.438017 BFGS: 72 15:39:58 213.545082 24.869239 BFGS: 73 15:39:58 209.856411 24.320245 BFGS: 74 15:39:58 206.247228 23.804200 BFGS: 75 15:39:58 202.714561 23.299955 BFGS: 76 15:39:58 199.256670 22.807125 BFGS: 77 15:39:58 195.871871 22.325339 BFGS: 78 15:39:58 192.558534 21.854241 BFGS: 79 15:39:58 189.315081 21.393491 BFGS: 80 15:39:58 186.139985 20.942761 BFGS: 81 15:39:58 183.031767 20.501737 BFGS: 82 15:39:58 179.988993 20.070117 BFGS: 83 15:39:58 177.010275 19.647612 BFGS: 84 15:39:58 174.094267 19.233943 BFGS: 85 15:39:58 171.239664 18.828842 BFGS: 86 15:39:58 168.445199 18.432051 BFGS: 87 15:39:58 165.709645 18.043324 BFGS: 88 15:39:58 163.031810 17.662423 BFGS: 89 15:39:58 160.410538 17.289117 BFGS: 90 15:39:58 157.844706 16.923187 BFGS: 91 15:39:58 155.333223 16.564421 BFGS: 92 15:39:58 152.875031 16.212613 BFGS: 93 15:39:58 150.469101 15.867568 BFGS: 94 15:39:58 148.113573 15.547823 BFGS: 95 15:39:58 145.804103 15.246086 BFGS: 96 15:39:58 143.539457 14.950153 BFGS: 97 15:39:58 141.318775 14.659858 BFGS: 98 15:39:58 139.141225 14.375046 BFGS: 99 15:39:58 137.005995 14.095565 BFGS: 100 15:39:58 134.912296 13.821269 BFGS: 101 15:39:58 132.859362 13.552016 BFGS: 102 15:39:58 130.846445 13.287672 BFGS: 103 15:39:58 128.872821 13.028104 BFGS: 104 15:39:58 126.937781 12.773187 BFGS: 105 15:39:58 125.040638 12.522798 BFGS: 106 15:39:58 123.180721 12.276819 BFGS: 107 15:39:58 121.357378 12.035136 BFGS: 108 15:39:58 119.569971 11.797639 BFGS: 109 15:39:58 117.817705 11.574053 BFGS: 110 15:39:58 116.095796 11.385304 BFGS: 111 15:39:58 114.401946 11.199911 BFGS: 112 15:39:59 112.735659 11.017787 BFGS: 113 15:39:59 111.096450 10.838846 BFGS: 114 15:39:59 109.483849 10.663007 BFGS: 115 15:39:59 107.897397 10.490190 BFGS: 116 15:39:59 106.336645 10.320318 BFGS: 117 15:39:59 104.801158 10.153318 BFGS: 118 15:39:59 103.290509 9.989117 BFGS: 119 15:39:59 101.804286 9.827646 BFGS: 120 15:39:59 100.342082 9.668839 BFGS: 121 15:39:59 98.903504 9.512629 BFGS: 122 15:39:59 97.488167 9.358954 BFGS: 123 15:39:59 96.095694 9.207754 BFGS: 124 15:39:59 94.725719 9.058969 BFGS: 125 15:39:59 93.377885 8.912543 BFGS: 126 15:39:59 92.051841 8.768419 BFGS: 127 15:39:59 90.747247 8.626545 BFGS: 128 15:39:59 89.463768 8.486869 BFGS: 129 15:39:59 88.201078 8.349340 BFGS: 130 15:39:59 86.958861 8.213909 BFGS: 131 15:39:59 85.736803 8.080529 BFGS: 132 15:39:59 84.534601 7.949155 BFGS: 133 15:39:59 83.351958 7.819742 BFGS: 134 15:39:59 82.188583 7.692246 BFGS: 135 15:39:59 81.044191 7.566625 BFGS: 136 15:39:59 79.918503 7.442840 BFGS: 137 15:39:59 78.811249 7.320850 BFGS: 138 15:39:59 77.722160 7.200618 BFGS: 139 15:39:59 76.650977 7.082105 BFGS: 140 15:39:59 75.597444 6.965276 BFGS: 141 15:39:59 74.561312 6.850096 BFGS: 142 15:39:59 73.542335 6.736530 BFGS: 143 15:39:59 72.539201 6.639740 BFGS: 144 15:39:59 71.550340 6.545299 BFGS: 145 15:39:59 70.575544 6.452193 BFGS: 146 15:39:59 69.614616 6.360395 BFGS: 147 15:39:59 68.667362 6.269877 BFGS: 148 15:39:59 67.733590 6.180613 BFGS: 149 15:39:59 66.813116 6.092577 BFGS: 150 15:39:59 65.905757 6.005744 BFGS: 151 15:39:59 65.011334 5.920090 BFGS: 152 15:39:59 64.129672 5.835591 BFGS: 153 15:39:59 63.260600 5.752224 BFGS: 154 15:39:59 62.403949 5.669968 BFGS: 155 15:39:59 61.559555 5.588799 BFGS: 156 15:39:59 60.727256 5.508697 BFGS: 157 15:39:59 59.906894 5.429641 BFGS: 158 15:39:59 59.098313 5.351611 BFGS: 159 15:39:59 58.301360 5.274588 BFGS: 160 15:39:59 57.515887 5.198552 BFGS: 161 15:39:59 56.741746 5.123485 BFGS: 162 15:39:59 55.978794 5.049368 BFGS: 163 15:39:59 55.226889 4.976185 BFGS: 164 15:39:59 54.485892 4.903918 BFGS: 165 15:39:59 53.755668 4.832550 BFGS: 166 15:39:59 53.036083 4.762065 BFGS: 167 15:39:59 52.327006 4.692446 BFGS: 168 15:39:59 51.628307 4.623680 BFGS: 169 15:40:00 50.939860 4.555749 BFGS: 170 15:40:00 50.261182 4.494347 BFGS: 171 15:40:00 49.591505 4.434796 BFGS: 172 15:40:00 48.930707 4.375967 BFGS: 173 15:40:00 48.278680 4.317848 BFGS: 174 15:40:00 47.635318 4.260426 BFGS: 175 15:40:00 47.000518 4.203688 BFGS: 176 15:40:00 46.374177 4.147624 BFGS: 177 15:40:00 45.756197 4.092220 BFGS: 178 15:40:00 45.146479 4.037467 BFGS: 179 15:40:00 44.544925 3.983352 BFGS: 180 15:40:00 43.951442 3.929865 BFGS: 181 15:40:00 43.365935 3.876995 BFGS: 182 15:40:00 42.788313 3.824733 BFGS: 183 15:40:00 42.218485 3.773067 BFGS: 184 15:40:00 41.656363 3.721988 BFGS: 185 15:40:00 41.101860 3.671487 BFGS: 186 15:40:00 40.554889 3.621553 BFGS: 187 15:40:00 40.015366 3.572178 BFGS: 188 15:40:00 39.483207 3.523353 BFGS: 189 15:40:00 38.958332 3.475069 BFGS: 190 15:40:00 38.440660 3.427317 BFGS: 191 15:40:00 37.930111 3.380088 BFGS: 192 15:40:00 37.426608 3.333376 BFGS: 193 15:40:00 36.930073 3.287171 BFGS: 194 15:40:00 36.440431 3.241465 BFGS: 195 15:40:00 35.957609 3.196251 BFGS: 196 15:40:00 35.481532 3.151522 BFGS: 197 15:40:00 35.012128 3.107270 BFGS: 198 15:40:00 34.549327 3.063487 BFGS: 199 15:40:00 34.093059 3.020167 BFGS: 200 15:40:00 33.643254 2.977303 BFGS: 201 15:40:00 33.199846 2.934887 BFGS: 202 15:40:00 32.762766 2.892914 BFGS: 203 15:40:00 32.331950 2.851376 BFGS: 204 15:40:00 31.907332 2.810267 BFGS: 205 15:40:00 31.488848 2.769582 BFGS: 206 15:40:00 31.076436 2.729314 BFGS: 207 15:40:00 30.670034 2.689456 BFGS: 208 15:40:00 30.269579 2.650003 BFGS: 209 15:40:00 29.875013 2.610950 BFGS: 210 15:40:00 29.486275 2.572290 BFGS: 211 15:40:00 29.103306 2.534018 BFGS: 212 15:40:00 28.726050 2.496128 BFGS: 213 15:40:00 28.354449 2.458616 BFGS: 214 15:40:00 27.988447 2.421475 BFGS: 215 15:40:00 27.627988 2.384702 BFGS: 216 15:40:00 27.273018 2.348290 BFGS: 217 15:40:00 26.923483 2.312235 BFGS: 218 15:40:00 26.579330 2.276532 BFGS: 219 15:40:00 26.240506 2.241176 BFGS: 220 15:40:00 25.906960 2.206162 BFGS: 221 15:40:00 25.578641 2.171487 BFGS: 222 15:40:00 25.255497 2.137144 BFGS: 223 15:40:00 24.937481 2.103131 BFGS: 224 15:40:00 24.624542 2.069443 BFGS: 225 15:40:00 24.316632 2.036075 BFGS: 226 15:40:01 24.013703 2.003022 BFGS: 227 15:40:01 23.715709 1.970282 BFGS: 228 15:40:01 23.422603 1.937851 BFGS: 229 15:40:01 23.134339 1.905723 BFGS: 230 15:40:01 22.850871 1.873895 BFGS: 231 15:40:01 22.572156 1.842363 BFGS: 232 15:40:01 22.298148 1.811124 BFGS: 233 15:40:01 22.028804 1.780174 BFGS: 234 15:40:01 21.764081 1.749509 BFGS: 235 15:40:01 21.503937 1.719126 BFGS: 236 15:40:01 21.248329 1.689021 BFGS: 237 15:40:01 20.997217 1.659329 BFGS: 238 15:40:01 20.749834 1.639142 BFGS: 239 15:40:01 20.505465 1.619141 BFGS: 240 15:40:01 20.264082 1.599324 BFGS: 241 15:40:01 20.025658 1.579689 BFGS: 242 15:40:01 19.790166 1.560233 BFGS: 243 15:40:01 19.557580 1.540955 BFGS: 244 15:40:01 19.327871 1.521851 BFGS: 245 15:40:01 19.101016 1.502919 BFGS: 246 15:40:01 18.876987 1.484158 BFGS: 247 15:40:01 18.655760 1.465565 BFGS: 248 15:40:01 18.437309 1.447138 BFGS: 249 15:40:01 18.221610 1.428875 BFGS: 250 15:40:01 18.008639 1.410774 BFGS: 251 15:40:01 17.798370 1.392834 BFGS: 252 15:40:01 17.590781 1.375051 BFGS: 253 15:40:01 17.385847 1.357424 BFGS: 254 15:40:01 17.183546 1.339952 BFGS: 255 15:40:01 16.983854 1.322632 BFGS: 256 15:40:01 16.786748 1.305463 BFGS: 257 15:40:01 16.592207 1.288442 BFGS: 258 15:40:01 16.400208 1.271569 BFGS: 259 15:40:01 16.210730 1.254840 BFGS: 260 15:40:01 16.023749 1.238255 BFGS: 261 15:40:01 15.839246 1.221812 BFGS: 262 15:40:01 15.657198 1.205510 BFGS: 263 15:40:01 15.477586 1.189345 BFGS: 264 15:40:01 15.300388 1.173318 BFGS: 265 15:40:01 15.125584 1.157426 BFGS: 266 15:40:01 14.953153 1.141668 BFGS: 267 15:40:01 14.783077 1.126041 BFGS: 268 15:40:01 14.615334 1.110546 BFGS: 269 15:40:01 14.449907 1.095180 BFGS: 270 15:40:01 14.286774 1.079942 BFGS: 271 15:40:01 14.125918 1.064830 BFGS: 272 15:40:01 13.967319 1.049843 BFGS: 273 15:40:01 13.810959 1.034980 BFGS: 274 15:40:01 13.656819 1.020238 BFGS: 275 15:40:01 13.504881 1.005618 BFGS: 276 15:40:01 13.355127 0.991117 BFGS: 277 15:40:01 13.207540 0.976734 BFGS: 278 15:40:01 13.062101 0.962468 BFGS: 279 15:40:01 12.918794 0.948317 BFGS: 280 15:40:01 12.777601 0.934281 BFGS: 281 15:40:01 12.638504 0.920358 BFGS: 282 15:40:01 12.501488 0.906546 BFGS: 283 15:40:02 12.366535 0.892846 BFGS: 284 15:40:02 12.233629 0.879254 BFGS: 285 15:40:02 12.102753 0.865771 BFGS: 286 15:40:02 11.973892 0.852395 BFGS: 287 15:40:02 11.847029 0.839126 BFGS: 288 15:40:02 11.722149 0.825961 BFGS: 289 15:40:02 11.599236 0.812899 BFGS: 290 15:40:02 11.478274 0.799941 BFGS: 291 15:40:02 11.359248 0.787084 BFGS: 292 15:40:02 11.242144 0.774328 BFGS: 293 15:40:02 11.126945 0.761671 BFGS: 294 15:40:02 11.013638 0.749112 BFGS: 295 15:40:02 10.902207 0.736651 BFGS: 296 15:40:02 10.792637 0.724287 BFGS: 297 15:40:02 10.684916 0.712018 BFGS: 298 15:40:02 10.579027 0.699843 BFGS: 299 15:40:02 10.474958 0.687762 BFGS: 300 15:40:02 10.372694 0.675773 BFGS: 301 15:40:02 10.272222 0.663877 BFGS: 302 15:40:02 10.173527 0.652070 BFGS: 303 15:40:02 10.076596 0.640354 BFGS: 304 15:40:02 9.981416 0.628727 BFGS: 305 15:40:02 9.887973 0.617187 BFGS: 306 15:40:02 9.796130 0.609108 BFGS: 307 15:40:02 9.705107 0.604538 BFGS: 308 15:40:02 9.614767 0.600003 BFGS: 309 15:40:02 9.525105 0.595503 BFGS: 310 15:40:02 9.436114 0.591038 BFGS: 311 15:40:02 9.347792 0.586606 BFGS: 312 15:40:02 9.260131 0.582208 BFGS: 313 15:40:02 9.173128 0.577842 BFGS: 314 15:40:02 9.086777 0.573510 BFGS: 315 15:40:02 9.001073 0.569210 BFGS: 316 15:40:02 8.916012 0.564942 BFGS: 317 15:40:02 8.831589 0.560706 BFGS: 318 15:40:02 8.747798 0.556502 BFGS: 319 15:40:02 8.664637 0.552328 BFGS: 320 15:40:02 8.582098 0.548186 BFGS: 321 15:40:02 8.500179 0.544073 BFGS: 322 15:40:02 8.418875 0.539991 BFGS: 323 15:40:02 8.338180 0.535939 BFGS: 324 15:40:02 8.258092 0.531916 BFGS: 325 15:40:02 8.178604 0.527923 BFGS: 326 15:40:02 8.099713 0.523958 BFGS: 327 15:40:02 8.021415 0.520022 BFGS: 328 15:40:02 7.943705 0.516114 BFGS: 329 15:40:02 7.866579 0.512235 BFGS: 330 15:40:02 7.790033 0.508383 BFGS: 331 15:40:02 7.714063 0.504559 BFGS: 332 15:40:02 7.638665 0.500762 BFGS: 333 15:40:02 7.563833 0.496991 BFGS: 334 15:40:02 7.489566 0.493248 BFGS: 335 15:40:02 7.415858 0.489531 BFGS: 336 15:40:02 7.342705 0.485840 BFGS: 337 15:40:02 7.270104 0.482175 BFGS: 338 15:40:02 7.198051 0.478536 BFGS: 339 15:40:02 7.126542 0.474922 BFGS: 340 15:40:03 7.055574 0.471333 BFGS: 341 15:40:03 6.985141 0.467769 BFGS: 342 15:40:03 6.915242 0.464230 BFGS: 343 15:40:03 6.845871 0.460715 BFGS: 344 15:40:03 6.777026 0.457224 BFGS: 345 15:40:03 6.708703 0.453758 BFGS: 346 15:40:03 6.640898 0.450315 BFGS: 347 15:40:03 6.573607 0.446895 BFGS: 348 15:40:03 6.506828 0.443499 BFGS: 349 15:40:03 6.440556 0.440126 BFGS: 350 15:40:03 6.374789 0.436776 BFGS: 351 15:40:03 6.309522 0.433449 BFGS: 352 15:40:03 6.244753 0.430144 BFGS: 353 15:40:03 6.180478 0.426861 BFGS: 354 15:40:03 6.116694 0.423600 BFGS: 355 15:40:03 6.053397 0.420361 BFGS: 356 15:40:03 5.990584 0.417144 BFGS: 357 15:40:03 5.928253 0.413948 BFGS: 358 15:40:03 5.866399 0.410773 BFGS: 359 15:40:03 5.805020 0.407619 BFGS: 360 15:40:03 5.744112 0.404487 BFGS: 361 15:40:03 5.683673 0.401375 BFGS: 362 15:40:03 5.623699 0.398283 BFGS: 363 15:40:03 5.564187 0.395212 BFGS: 364 15:40:03 5.505134 0.392160 BFGS: 365 15:40:03 5.446538 0.389129 BFGS: 366 15:40:03 5.388395 0.386117 BFGS: 367 15:40:03 5.330702 0.383125 BFGS: 368 15:40:03 5.273456 0.380153 BFGS: 369 15:40:03 5.216655 0.377199 BFGS: 370 15:40:03 5.160295 0.374265 BFGS: 371 15:40:03 5.104374 0.371350 BFGS: 372 15:40:03 5.048889 0.368453 BFGS: 373 15:40:03 4.993837 0.365575 BFGS: 374 15:40:03 4.939216 0.362715 BFGS: 375 15:40:03 4.885022 0.359874 BFGS: 376 15:40:03 4.831253 0.357051 BFGS: 377 15:40:03 4.777906 0.354245 BFGS: 378 15:40:03 4.724978 0.351458 BFGS: 379 15:40:03 4.672467 0.348688 BFGS: 380 15:40:03 4.620371 0.345935 BFGS: 381 15:40:03 4.568686 0.343200 BFGS: 382 15:40:03 4.517410 0.340482 BFGS: 383 15:40:03 4.466540 0.337781 BFGS: 384 15:40:03 4.416075 0.335097 BFGS: 385 15:40:03 4.366010 0.332430 BFGS: 386 15:40:03 4.316345 0.329780 BFGS: 387 15:40:03 4.267076 0.327146 BFGS: 388 15:40:03 4.218200 0.324528 BFGS: 389 15:40:03 4.169716 0.321926 BFGS: 390 15:40:03 4.121622 0.319341 BFGS: 391 15:40:03 4.073913 0.316771 BFGS: 392 15:40:03 4.026589 0.314218 BFGS: 393 15:40:03 3.979647 0.311680 BFGS: 394 15:40:03 3.933085 0.309157 BFGS: 395 15:40:03 3.886899 0.306650 BFGS: 396 15:40:03 3.841089 0.304158 BFGS: 397 15:40:04 3.795651 0.301682 BFGS: 398 15:40:04 3.750584 0.299220 BFGS: 399 15:40:04 3.705884 0.296774 BFGS: 400 15:40:04 3.661551 0.294342 BFGS: 401 15:40:04 3.617581 0.291925 BFGS: 402 15:40:04 3.573973 0.289522 BFGS: 403 15:40:04 3.530724 0.287134 BFGS: 404 15:40:04 3.487832 0.284761 BFGS: 405 15:40:04 3.445295 0.282401 BFGS: 406 15:40:04 3.403111 0.280056 BFGS: 407 15:40:04 3.361277 0.277724 BFGS: 408 15:40:04 3.319793 0.275407 BFGS: 409 15:40:04 3.278654 0.273103 BFGS: 410 15:40:04 3.237861 0.270813 BFGS: 411 15:40:04 3.197410 0.268537 BFGS: 412 15:40:04 3.157299 0.266274 BFGS: 413 15:40:04 3.117527 0.264025 BFGS: 414 15:40:04 3.078091 0.261788 BFGS: 415 15:40:04 3.038990 0.259565 BFGS: 416 15:40:04 3.000221 0.257355 BFGS: 417 15:40:04 2.961782 0.255158 BFGS: 418 15:40:04 2.923673 0.252974 BFGS: 419 15:40:04 2.885890 0.250802 BFGS: 420 15:40:04 2.848431 0.248643 BFGS: 421 15:40:04 2.811296 0.246497 BFGS: 422 15:40:04 2.774482 0.244363 BFGS: 423 15:40:04 2.737986 0.242242 BFGS: 424 15:40:04 2.701809 0.240133 BFGS: 425 15:40:04 2.665946 0.238036 BFGS: 426 15:40:04 2.630397 0.235951 BFGS: 427 15:40:04 2.595160 0.233878 BFGS: 428 15:40:04 2.560233 0.231817 BFGS: 429 15:40:04 2.525615 0.229768 BFGS: 430 15:40:04 2.491302 0.227730 BFGS: 431 15:40:04 2.457295 0.225704 BFGS: 432 15:40:04 2.423591 0.223690 BFGS: 433 15:40:04 2.390187 0.221687 BFGS: 434 15:40:04 2.357084 0.219696 BFGS: 435 15:40:04 2.324278 0.217716 BFGS: 436 15:40:04 2.291768 0.215747 BFGS: 437 15:40:04 2.259553 0.213789 BFGS: 438 15:40:04 2.227631 0.211843 BFGS: 439 15:40:04 2.196000 0.209907 BFGS: 440 15:40:04 2.164658 0.207982 BFGS: 441 15:40:04 2.133605 0.206068 BFGS: 442 15:40:04 2.102837 0.204165 BFGS: 443 15:40:04 2.072355 0.202273 BFGS: 444 15:40:04 2.042155 0.200391 BFGS: 445 15:40:04 2.012237 0.198519 BFGS: 446 15:40:04 1.982599 0.196658 BFGS: 447 15:40:04 1.953239 0.194807 BFGS: 448 15:40:04 1.924156 0.192967 BFGS: 449 15:40:04 1.895348 0.191137 BFGS: 450 15:40:04 1.866815 0.189317 BFGS: 451 15:40:04 1.838553 0.187507 BFGS: 452 15:40:04 1.810562 0.185707 BFGS: 453 15:40:04 1.782840 0.183917 BFGS: 454 15:40:05 1.755387 0.182136 BFGS: 455 15:40:05 1.728199 0.180366 BFGS: 456 15:40:05 1.701276 0.178605 BFGS: 457 15:40:05 1.674617 0.176854 BFGS: 458 15:40:05 1.648220 0.175112 BFGS: 459 15:40:05 1.622083 0.173380 BFGS: 460 15:40:05 1.596205 0.171658 BFGS: 461 15:40:05 1.570585 0.169944 BFGS: 462 15:40:05 1.545221 0.168241 BFGS: 463 15:40:05 1.520112 0.166546 BFGS: 464 15:40:05 1.495257 0.164860 BFGS: 465 15:40:05 1.470654 0.163184 BFGS: 466 15:40:05 1.446301 0.161517 BFGS: 467 15:40:05 1.422198 0.159858 BFGS: 468 15:40:05 1.398344 0.158209 BFGS: 469 15:40:05 1.374735 0.156568 BFGS: 470 15:40:05 1.351373 0.154937 BFGS: 471 15:40:05 1.328254 0.153314 BFGS: 472 15:40:05 1.305378 0.151699 BFGS: 473 15:40:05 1.282744 0.150094 BFGS: 474 15:40:05 1.260350 0.148496 BFGS: 475 15:40:05 1.238194 0.146908 BFGS: 476 15:40:05 1.216277 0.145328 BFGS: 477 15:40:05 1.194596 0.143756 BFGS: 478 15:40:05 1.173150 0.142192 BFGS: 479 15:40:05 1.151937 0.140637 BFGS: 480 15:40:05 1.130958 0.139090 BFGS: 481 15:40:05 1.110210 0.137552 BFGS: 482 15:40:05 1.089692 0.136021 BFGS: 483 15:40:05 1.069403 0.134498 BFGS: 484 15:40:05 1.049342 0.132984 BFGS: 485 15:40:05 1.029508 0.131477 BFGS: 486 15:40:05 1.009899 0.129978 BFGS: 487 15:40:05 0.990514 0.128488 BFGS: 488 15:40:05 0.971352 0.127004 BFGS: 489 15:40:05 0.952412 0.125529 BFGS: 490 15:40:05 0.933693 0.124061 BFGS: 491 15:40:05 0.915193 0.122601 BFGS: 492 15:40:05 0.896912 0.121149 BFGS: 493 15:40:05 0.878848 0.119704 BFGS: 494 15:40:05 0.861000 0.118267 BFGS: 495 15:40:05 0.843368 0.116837 BFGS: 496 15:40:05 0.825949 0.115414 BFGS: 497 15:40:05 0.808743 0.113999 BFGS: 498 15:40:05 0.791749 0.112591 BFGS: 499 15:40:05 0.774965 0.111190 BFGS: 500 15:40:05 0.758392 0.109797 BFGS: 501 15:40:05 0.742026 0.108411 BFGS: 502 15:40:05 0.725868 0.107031 BFGS: 503 15:40:05 0.709916 0.105659 BFGS: 504 15:40:05 0.694170 0.104294 BFGS: 505 15:40:05 0.678628 0.102936 BFGS: 506 15:40:05 0.663289 0.101585 BFGS: 507 15:40:05 0.648152 0.100240 BFGS: 508 15:40:05 0.633216 0.098903 BFGS: 509 15:40:05 0.618481 0.097572 BFGS: 510 15:40:05 0.603944 0.096248 BFGS: 511 15:40:06 0.589606 0.094931 BFGS: 512 15:40:06 0.575465 0.093620 BFGS: 513 15:40:06 0.561520 0.092316 BFGS: 514 15:40:06 0.547770 0.091019 BFGS: 515 15:40:06 0.534214 0.089728 BFGS: 516 15:40:06 0.520851 0.088444 BFGS: 517 15:40:06 0.507680 0.087166 BFGS: 518 15:40:06 0.494701 0.085894 BFGS: 519 15:40:06 0.481912 0.084629 BFGS: 520 15:40:06 0.469312 0.083370 BFGS: 521 15:40:06 0.456900 0.082118 BFGS: 522 15:40:06 0.444676 0.080872 BFGS: 523 15:40:06 0.432638 0.079632 BFGS: 524 15:40:06 0.420786 0.078398 BFGS: 525 15:40:06 0.409119 0.077170 BFGS: 526 15:40:06 0.397635 0.075949 BFGS: 527 15:40:06 0.386334 0.074733 BFGS: 528 15:40:06 0.375215 0.073523 BFGS: 529 15:40:06 0.364277 0.072320 BFGS: 530 15:40:06 0.353518 0.071122 BFGS: 531 15:40:06 0.342940 0.069931 BFGS: 532 15:40:06 0.332539 0.068745 BFGS: 533 15:40:06 0.322316 0.067565 BFGS: 534 15:40:06 0.312269 0.066391 BFGS: 535 15:40:06 0.302398 0.065223 BFGS: 536 15:40:06 0.292702 0.064060 BFGS: 537 15:40:06 0.283180 0.062903 BFGS: 538 15:40:06 0.273831 0.061752 BFGS: 539 15:40:06 0.264654 0.060606 BFGS: 540 15:40:06 0.255649 0.059466 BFGS: 541 15:40:06 0.246814 0.058332 BFGS: 542 15:40:06 0.238149 0.057203 BFGS: 543 15:40:06 0.229653 0.056079 BFGS: 544 15:40:06 0.221325 0.054961 BFGS: 545 15:40:06 0.213164 0.053849 BFGS: 546 15:40:06 0.205170 0.052741 BFGS: 547 15:40:06 0.197342 0.051640 BFGS: 548 15:40:06 0.189678 0.050543 BFGS: 549 15:40:06 0.182179 0.049452 BFGS: 550 15:40:06 0.174842 0.048366 BFGS: 551 15:40:06 0.167668 0.047285 BFGS: 552 15:40:06 0.160656 0.046210 BFGS: 553 15:40:06 0.153805 0.045140 BFGS: 554 15:40:06 0.147114 0.044074 BFGS: 555 15:40:06 0.140583 0.043014 BFGS: 556 15:40:06 0.134210 0.041959 BFGS: 557 15:40:06 0.127995 0.040909 BFGS: 558 15:40:06 0.121937 0.039864 BFGS: 559 15:40:06 0.116035 0.038825 BFGS: 560 15:40:06 0.110289 0.037790 BFGS: 561 15:40:06 0.104698 0.036760 BFGS: 562 15:40:06 0.099261 0.035734 BFGS: 563 15:40:06 0.093977 0.034714 BFGS: 564 15:40:06 0.088846 0.033699 BFGS: 565 15:40:06 0.083867 0.032688 BFGS: 566 15:40:06 0.079040 0.031682 BFGS: 567 15:40:06 0.074363 0.030681 BFGS: 568 15:40:07 0.069835 0.029685 BFGS: 569 15:40:07 0.065457 0.028693 BFGS: 570 15:40:07 0.061227 0.027706 BFGS: 571 15:40:07 0.057145 0.026724 BFGS: 572 15:40:07 0.053209 0.025747 BFGS: 573 15:40:07 0.049420 0.024773 BFGS: 574 15:40:07 0.045777 0.023805 BFGS: 575 15:40:07 0.042279 0.022841 BFGS: 576 15:40:07 0.038925 0.021882 BFGS: 577 15:40:07 0.035714 0.020927 BFGS: 578 15:40:07 0.032646 0.019976 BFGS: 579 15:40:07 0.029721 0.019030 BFGS: 580 15:40:07 0.026937 0.018088 BFGS: 581 15:40:07 0.024294 0.017151 BFGS: 582 15:40:07 0.021791 0.016218 BFGS: 583 15:40:07 0.019428 0.015290 BFGS: 584 15:40:07 0.017204 0.014366 BFGS: 585 15:40:07 0.015119 0.013446 BFGS: 586 15:40:07 0.013170 0.012530 BFGS: 587 15:40:07 0.011359 0.011618 BFGS: 588 15:40:07 0.009685 0.010711 BFGS: 589 15:40:07 0.008146 0.009808 BFGS: 590 15:40:07 0.006742 0.008909 BFGS: 591 15:40:07 0.005473 0.008015 BFGS: 592 15:40:07 0.004337 0.007124 BFGS: 593 15:40:07 0.003335 0.006237 BFGS: 594 15:40:07 0.002466 0.005355 BFGS: 595 15:40:07 0.001729 0.004477 BFGS: 596 15:40:07 0.001123 0.003602 BFGS: 597 15:40:07 0.000648 0.002732 BFGS: 598 15:40:07 0.000303 0.001866 BFGS: 599 15:40:07 0.000088 0.001003 BFGS: 600 15:40:07 0.000002 0.000145 BFGS: 601 15:40:07 0.000000 0.000000 BFGS: 602 15:40:07 0.000000 0.000000 Minimization converged after 602 steps. Maximum force component: 2.2883646411065114e-32 eV/Angstrom Maximum stress component: 1.1587506769622857e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[4.54301775e-33 0.00000000e+00 5.00327639e-33] [3.07802855e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.16185984e-32] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[16.974097910285025, 1.4286205495845791e-31, 4.835367217170442e-33], [-2.213990969667072e-32, 16.974097910285025, 1.2220013335345498e-16], [-6.75702689046175e-33, 1.2220013335345475e-16, 16.974097910285025]]) forces = [[ 5.44848724e-33 1.08969745e-33 3.26909234e-33] [-9.80727703e-33 -9.80727703e-33 -1.41660668e-32] [ 3.26909234e-33 -1.63454617e-32 -3.26909234e-33] [-7.62788214e-33 7.62788214e-33 -1.19866719e-32] [ 1.19866719e-32 1.08969745e-33 2.07042515e-32] [-5.31227506e-33 -9.80727703e-33 -7.62788214e-33] [ 1.41660668e-32 9.80727703e-33 2.28836464e-32] [-3.26909234e-33 1.63454617e-32 -5.44848724e-33]] stress = [-1.15875068e-12 -1.15875068e-12 -1.15875068e-12 -3.85696006e-30 1.61340036e-36 1.94367152e-53] energy per atom = 4.440892098500626e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0